{ s_m_m2io_version ::: 2.0.0 } f_m_ct { s_m_title s_m_entry_id s_m_Corporate_ID s_m_entry_name i_sd_PUBCHEM\_COMPOUND\_CID i_sd_PUBCHEM\_COMPOUND\_CANONICALIZED i_sd_PUBCHEM\_CACTVS\_COMPLEXITY i_sd_PUBCHEM\_CACTVS\_HBOND\_ACCEPTOR i_sd_PUBCHEM\_CACTVS\_HBOND\_DONOR i_sd_PUBCHEM\_CACTVS\_ROTATABLE\_BOND s_sd_PUBCHEM\_CACTVS\_SUBSKEYS s_sd_PUBCHEM\_IUPAC\_OPENEYE\_NAME s_sd_PUBCHEM\_IUPAC\_CAS\_NAME s_sd_PUBCHEM\_IUPAC\_NAME s_sd_PUBCHEM\_IUPAC\_SYSTEMATIC\_NAME s_sd_PUBCHEM\_IUPAC\_TRADITIONAL\_NAME s_sd_PUBCHEM\_IUPAC\_INCHI s_sd_PUBCHEM\_IUPAC\_INCHIKEY r_sd_PUBCHEM\_EXACT\_MASS s_sd_PUBCHEM\_MOLECULAR\_FORMULA r_sd_PUBCHEM\_MOLECULAR\_WEIGHT s_sd_PUBCHEM\_OPENEYE\_CAN\_SMILES s_sd_PUBCHEM\_OPENEYE\_ISO\_SMILES r_sd_PUBCHEM\_CACTVS\_TPSA r_sd_PUBCHEM\_MONOISOTOPIC\_WEIGHT i_sd_PUBCHEM\_TOTAL\_CHARGE i_sd_PUBCHEM\_HEAVY\_ATOM\_COUNT i_sd_PUBCHEM\_ATOM\_DEF\_STEREO\_COUNT i_sd_PUBCHEM\_ATOM\_UDEF\_STEREO\_COUNT i_sd_PUBCHEM\_BOND\_DEF\_STEREO\_COUNT i_sd_PUBCHEM\_BOND\_UDEF\_STEREO\_COUNT i_sd_PUBCHEM\_ISOTOPIC\_ATOM\_COUNT i_sd_PUBCHEM\_COMPONENT\_COUNT i_sd_PUBCHEM\_CACTVS\_TAUTO\_COUNT s_sd_PUBCHEM\_COORDINATE\_TYPE s_sd_PUBCHEM\_BONDANNOTATIONS s_m_job_name s_st_EZ_1 s_st_EZ_2 s_st_EZ_3 s_st_EZ_4 s_user_Target r_mmod_Potential_Energy-OPLS-2005 b_mmod_Minimization_Converged-OPLS-2005 r_mmod_RMS_Derivative-OPLS-2005 i_mmod_Times_Found-OPLS-2005 r_mmod_Relative_Potential_Energy-OPLS-2005 b_mmod_Chiralities_Consistent-OPLS-2005 i_mmod_Conformation-OPLS-2005 i_mmod_Serial_Number-OPLS-2005 s_seurat_Idea_Source s_seurat_Idea_Date i_i_glide_lignum r_i_docking_score r_glide_XP_GScore r_i_glide_gscore r_i_glide_evdw r_i_glide_ecoul r_i_glide_energy r_i_glide_einternal r_i_glide_emodel r_glide_XP_HBond r_glide_XP_Reorg i_i_glide_XP_nbrot r_glide_XP_rmscomp r_glide_XP_formalcharge i_i_glide_XP_nsalt r_glide_XP_Eint i_i_glide_XP_specwpen r_glide_XP_waterscore r_glide_XP_corereorg r_glide_XP_Rpscore r_glide_XP_hbn r_glide_XP_PhobEn r_glide_XP_PhobEnHB r_glide_XP_phobprn r_glide_XP_LowMW r_glide_XP_RotPenal r_glide_XP_LipophilicEvdW r_glide_XP_PhobEnPairHB r_glide_XP_Electro r_glide_XP_Sitemap r_glide_XP_Penalties r_glide_XP_PiStack r_glide_XP_HBPenal r_glide_XP_ExposPenal r_glide_XP_PiCat r_glide_XP_ClBr r_glide_XP_wmscoret i_i_glide_XP_alr2_reward r_i_glide_ligand_efficiency r_i_glide_ligand_efficiency_sa r_i_glide_ligand_efficiency_ln i_i_glide_confnum i_i_glide_posenum i_glide_XP_PoseRank s_user_SMARTS s_seurat_Registration_Database s_seurat_Registration_Project ::: 11846653 60 CRA-035000 IndirubinDerivRef.1 11846653 1 797 4 3 6 AAADceB7sAAEEAAAAAAAAAAAAAAAAWLEAAAyQAAAAAAAAFgB8AAAHgBUAAABjAjhngYwwPPZkACoAyVyVACCgCAhEiAomSE4dPgKYPrA1dGUJAhgkADYyQcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA== "7-bromo-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride" "7-bromo-3-[3-[2-(1-pyrrolidinyl)ethoxyamino]-1H-indol-2-yl]-2-indolone hydrochloride" "7-bromo-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride" "7-bromanyl-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride" "7-bromo-3-[3-(2-pyrrolidinoethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride" InChI=1S/C22H21BrN4O2.ClH/c23-16-8-5-7-15-18(22(28)25-19(15)16)21-20(14-6-1-2-9-17(14)24-21)26-29-13-12-27-10-3-4-11-27;/h1-2,5-9,24,26H,3-4,10-13H2;1H KOJJXRWTAXOIKJ-UHFFFAOYSA-N 488.061466 C22H22BrClN4O2 489.79268 C1CCN(C1)CCONC2=C(NC3=CC=CC=C32)C4=C5C=CC=C(C5=NC4=O)Br.Cl C1CCN(C1)CCONC2=C(NC3=CC=CC=C32)C4=C5C=CC=C(C5=NC4=O)Br.Cl 69.7 488.061466 0 30 0 0 0 0 0 2 33 "1 3" "15 16 8 15 17 8 17 18 8 17 21 8 18 22 8 20 23 8 20 26 8 21 25 8 22 27 8 23 28 8 25 27 8 26 29 8 28 30 8 29 30 8 6 16 8 6 18 8" ligprep_10 23_7_22_27_E 23_18_19_22_Z 19_25_28_29_Z 1_27_29_28_E 2nru 242.156143 1 0.041914 1 0 1 1 1 Singleton 2012-07-16 1 -8.262799 -8.262799 -8.262799 -40.965168 -4.657021 -45.622189 1.772544 -76.596145 -1.210355 0 6 0 0 0 5.5 0 0 0 0 0 -0.425 -1 0 0 0.209294 -4.756002 0 -0.349277 -0.73146 0 0 0 0 0 0 0 0 -0.284924 -0.875377 -1.891971 1 3 1 "[#1][CX4]1([#1])[CX4]([#1])([#1])[CX4]([#1])([#1])[CX4]([#1])([#1])[NX3]1[CX4]([#1])([#1])[CX4]([#1])([#1])[OX2][NX3]([#1])[cX3]1[cX3]([nX3]([#1])[cX3]2[cX3]([#1])[cX3]([cX3]([#1])[cX3]([cX3]12)[#1])[#1])[CX3]2=[CX3]3[CX3](=[CX3]([#1])[CX3](=[CX3]([BrX1])[CX3]3=[NX2][CX3]2=[OX1])[#1])[#1]" pri IRAK4 m_atom[50] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index i_i_constraint ::: 1 58 32.566431 9.014209 -11.529159 900 " " X " " 2 -0.17950 -0.17950 "UNK " " " " " 35 0 0 1 "" 0 0 2 16 27.963263 10.710252 -4.878984 900 " " X " " 2 -0.32250 -0.32250 "UNK " " " " " 8 0 0 1 "" 0 0 3 15 30.719120 5.403823 -7.622820 900 " " X " " 2 -0.22250 -0.22250 "UNK " " " " " 8 0 0 1 "" 0 0 4 26 29.438789 13.764253 -6.357063 900 " " X " " 2 -0.63000 -0.63000 "UNK " " " " " 7 0 0 1 "" 0 0 5 25 29.356193 6.382694 -5.106478 900 " " X " " 2 -0.47860 -0.47860 "UNK " " " " " 7 0 0 1 "" 0 0 6 25 28.258653 9.750018 -5.886343 900 " " X " " 2 -0.48000 -0.48000 "UNK " " " " " 7 0 0 1 "" 0 0 7 25 31.347681 7.162493 -9.023005 900 " " X " " 2 -0.51220 -0.51220 "UNK " " " " " 7 0 0 1 "" 0 0 8 3 29.116370 14.536253 -7.551924 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0 9 3 30.867113 13.494904 -6.479426 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0 10 3 31.434049 14.842080 -6.927356 900 " " X " " 2 -0.12000 -0.12000 "UNK " " " " " 6 0 0 1 "" 0 0 11 3 30.271796 15.533392 -7.639348 900 " " X " " 2 -0.12000 -0.12000 "UNK " " " " " 6 0 0 1 "" 0 0 12 3 28.656062 12.520779 -6.286705 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0 13 3 28.871748 11.793571 -4.951657 900 " " X " " 2 0.10250 0.10250 "UNK " " " " " 6 0 0 1 "" 0 0 14 2 28.562417 8.472060 -5.378612 900 " " X " " 2 0.08100 0.08100 "UNK " " " " " 6 0 0 1 "" 0 0 15 2 29.399099 7.514600 -5.898080 900 " " X " " 2 0.08570 0.08570 "UNK " " " " " 6 0 0 1 "" 0 0 16 2 27.970260 7.897733 -4.193670 900 " " X " " 2 0.12330 0.12330 "UNK " " " " " 6 0 0 1 "" 0 0 17 2 28.496717 6.576589 -4.041765 900 " " X " " 2 0.28600 0.28600 "UNK " " " " " 6 0 0 1 "" 0 0 18 2 30.172059 7.670065 -7.094616 900 " " X " " 2 -0.05670 -0.05670 "UNK " " " " " 6 0 0 1 "" 0 0 19 2 30.417589 8.792581 -7.765390 900 " " X " " 2 -0.00330 -0.00330 "UNK " " " " " 6 0 0 1 "" 0 0 20 2 27.034679 8.329951 -3.221010 900 " " X " " 2 -0.22430 -0.22430 "UNK " " " " " 6 0 0 1 "" 0 0 21 2 28.121300 5.740486 -2.974363 900 " " X " " 2 -0.35410 -0.35410 "UNK " " " " " 6 0 0 1 "" 0 0 22 2 31.151349 8.410070 -8.943504 900 " " X " " 2 0.39630 0.39630 "UNK " " " " " 6 0 0 1 "" 0 0 23 2 30.752160 6.602197 -7.897768 900 " " X " " 2 0.40170 0.40170 "UNK " " " " " 6 0 0 1 "" 0 0 24 2 26.653268 7.498322 -2.148589 900 " " X " " 2 -0.22220 -0.22220 "UNK " " " " " 6 0 0 1 "" 0 0 25 2 30.106910 10.192144 -7.516356 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0 26 2 27.196184 6.205771 -2.022753 900 " " X " " 2 -0.08880 -0.08880 "UNK " " " " " 6 0 0 1 "" 0 0 27 2 31.561784 9.467172 -9.883175 900 " " X " " 2 0.17620 0.17620 "UNK " " " " " 6 0 0 1 "" 0 0 28 2 30.502301 11.128560 -8.409543 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0 29 2 31.242672 10.755357 -9.620176 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0 30 41 28.144072 15.024276 -7.484337 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 31 41 29.112605 13.895402 -8.433625 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 32 41 31.307337 13.142752 -5.546531 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 33 41 31.051555 12.742108 -7.245831 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 34 41 30.507658 15.780301 -8.674484 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 35 41 30.015902 16.462402 -7.129874 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 36 41 32.300451 14.713944 -7.576226 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 37 41 31.752302 15.429582 -6.066160 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 38 41 27.598497 12.771746 -6.379393 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 39 41 28.900222 11.865435 -7.124122 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 40 41 29.894529 11.421590 -4.873902 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 41 41 28.701737 12.482768 -4.124452 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 42 43 29.886419 5.546303 -5.303814 900 " " X " " 2 0.35770 0.35770 "UNK " " " " " 1 0 0 1 "" 0 0 43 43 28.930597 10.152172 -6.524142 900 " " X " " 2 0.38000 0.38000 "UNK " " " " " 1 0 0 1 "" 0 0 44 41 26.603542 9.316603 -3.300507 900 " " X " " 2 0.16990 0.16990 "UNK " " " " " 1 0 0 1 "" 0 0 45 41 28.537276 4.747708 -2.887087 900 " " X " " 2 0.17960 0.17960 "UNK " " " " " 1 0 0 1 "" 0 0 46 41 29.582448 10.482639 -6.618504 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0 47 41 25.939670 7.854577 -1.420088 900 " " X " " 2 0.14890 0.14890 "UNK " " " " " 1 0 0 1 "" 0 0 48 41 26.900206 5.571940 -1.199619 900 " " X " " 2 0.13590 0.13590 "UNK " " " " " 1 0 0 1 "" 0 0 49 41 30.279923 12.169004 -8.222403 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0 50 41 31.543113 11.526923 -10.313720 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0 ::: } m_bond[108] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep b_m_thin_bond ::: 1 1 27 1 1 1 0 2 2 6 1 1 1 0 3 2 13 1 1 1 0 4 3 23 2 1 1 0 5 4 8 1 1 1 0 6 4 9 1 1 1 0 7 4 12 1 1 1 0 8 5 15 1 1 1 0 9 5 17 1 1 1 0 10 5 42 1 1 1 0 11 6 2 1 1 1 0 12 6 14 1 1 1 0 13 6 43 1 1 1 0 14 7 22 2 1 1 0 15 7 23 1 1 1 0 16 8 4 1 1 1 0 17 8 11 1 1 1 0 18 8 30 1 1 1 0 19 8 31 1 1 1 0 20 9 4 1 1 1 0 21 9 10 1 1 1 0 22 9 32 1 1 1 0 23 9 33 1 1 1 0 24 10 9 1 1 1 0 25 10 11 1 1 1 0 26 10 36 1 1 1 0 27 10 37 1 1 1 0 28 11 8 1 1 1 0 29 11 10 1 1 1 0 30 11 34 1 1 1 0 31 11 35 1 1 1 0 32 12 4 1 1 1 0 33 12 13 1 1 1 0 34 12 38 1 1 1 0 35 12 39 1 1 1 0 36 13 2 1 1 1 0 37 13 12 1 1 1 0 38 13 40 1 1 1 0 39 13 41 1 1 1 0 40 14 6 1 1 1 0 41 14 15 2 1 1 0 42 14 16 1 1 1 0 43 15 5 1 1 1 0 44 15 14 2 1 1 0 45 15 18 1 1 1 0 46 16 14 1 1 1 0 47 16 17 1 1 1 0 48 16 20 2 1 1 0 49 17 5 1 1 1 0 50 17 16 1 1 1 0 51 17 21 2 1 1 0 52 18 15 1 1 1 0 53 18 19 2 1 1 0 54 18 23 1 1 1 0 55 19 18 2 1 1 0 56 19 22 1 1 1 0 57 19 25 1 1 1 0 58 20 16 2 1 1 0 59 20 24 1 1 1 0 60 20 44 1 1 1 0 61 21 17 2 1 1 0 62 21 26 1 1 1 0 63 21 45 1 1 1 0 64 22 7 2 1 1 0 65 22 19 1 1 1 0 66 22 27 1 1 1 0 67 23 3 2 1 1 0 68 23 7 1 1 1 0 69 23 18 1 1 1 0 70 24 20 1 1 1 0 71 24 26 2 1 1 0 72 24 47 1 1 1 0 73 25 19 1 1 1 0 74 25 28 2 1 1 0 75 25 46 1 1 1 0 76 26 21 1 1 1 0 77 26 24 2 1 1 0 78 26 48 1 1 1 0 79 27 1 1 1 1 0 80 27 22 1 1 1 0 81 27 29 2 1 1 0 82 28 25 2 1 1 0 83 28 29 1 1 1 0 84 28 49 1 1 1 0 85 29 27 2 1 1 0 86 29 28 1 1 1 0 87 29 50 1 1 1 0 88 30 8 1 1 1 0 89 31 8 1 1 1 0 90 32 9 1 1 1 0 91 33 9 1 1 1 0 92 34 11 1 1 1 0 93 35 11 1 1 1 0 94 36 10 1 1 1 0 95 37 10 1 1 1 0 96 38 12 1 1 1 0 97 39 12 1 1 1 0 98 40 13 1 1 1 0 99 41 13 1 1 1 0 100 42 5 1 1 1 0 101 43 6 1 1 1 0 102 44 20 1 1 1 0 103 45 21 1 1 1 0 104 46 25 1 1 1 0 105 47 24 1 1 1 0 106 48 26 1 1 1 0 107 49 28 1 1 1 0 108 50 29 1 1 1 0 ::: } m_glide_XPvisualizer { i_glide_XP_impact_version s_glide_XPviz_ligname i_glide_XPviz_lignum i_glide_XPviz_posenum r_glide_XP_GScore r_i_docking_score r_epik_State_Penalty r_glide_XP_LowMW r_glide_XP_RotPenal r_glide_XP_LipophilicEvdW r_glide_XP_HBond r_glide_XP_PhobEnPairHB r_glide_XP_Electro r_glide_XP_Sitemap r_glide_XP_Penalties r_glide_XP_PhobEn r_glide_XP_PiStack r_glide_XP_PhobEnHB r_glide_XP_HBPenal r_glide_XP_ExposPenal r_glide_XP_PiCat r_glide_XP_ClBr ::: 58023 2NRY 1 3 -8.26279916705043 -8.26279916705043 0.0000 0 0.20929440116094 -4.7560017889929 -1.21035502268359 0 -0.34927656344424 -0.731460193090638 0 -0.425 0 -1 0 0 0 0 m_glide_XPviz_hbonds[3] { i_glide_XPviz_ihbl i_glide_XPviz_ihbp r_glide_XPviz_hbsct ::: 1 42 803 -0.538398417884031 2 3 3122 -0.671956604799558 3 4 4648 0 ::: } m_glide_XPviz_phobpack { i_glide_XPviz_ngpp r_glide_XPviz_phobsc ::: 1 -0.708333333333333 m_glide_XPviz_phobgroups[1] { i_glide_XPviz_phobgroup_nat i_glide_XPviz_phobgroup_nres r_glide_XPviz_phobgroup_param ::: 1 8 8 -0.708333333333333 ::: } m_glide_XPviz_phobatsc[8] { i_glide_XPviz_phobatgroup i_glide_XPviz_phobatscat r_glide_XPviz_phobatscpar ::: 1 1 1 -0.075 2 1 18 -0 3 1 19 -0 4 1 22 -0.075 5 1 25 -0 6 1 27 -0.1 7 1 28 -0 8 1 29 -0.175 ::: } m_glide_XPviz_pack_res[8] { i_glide_XPviz_pack_resgroup i_glide_XPviz_pack_resnum ::: 1 1 200 2 1 211 3 1 213 4 1 197 5 1 262 6 1 318 7 1 246 8 1 264 ::: } } m_glide_XPviz_phobcon_hb[1] { i_glide_XPviz_phobcon_ligat i_glide_XPviz_phobcon_protat r_glide_XPviz_phobcon_param ::: 1 3 3122 -1 ::: } m_glide_XPviz_rotbonds[5] { i_glide_XPviz_rotbondat1 i_glide_XPviz_rotbondat2 ::: 1 12 13 2 2 13 3 2 6 4 14 6 5 15 18 ::: } m_glide_XPviz_watmol[20] { r_glide_XPviz_watmolx r_glide_XPviz_watmoly r_glide_XPviz_watmolz ::: 1 31.9356269204469 14.9735831022274 -11.3523038455092 2 34.2689602537803 6.30691643556071 -10.1856371788426 3 26.4356269204469 14.8069164355607 -5.01897051217589 4 28.7689602537803 5.14024976889404 0.814362821157447 5 29.2689602537803 16.9735831022274 -4.68563717884255 6 23.2689602537803 8.30691643556071 -2.85230384550922 7 25.7689602537803 11.8069164355607 -2.35230384550922 8 24.7689602537803 6.80691643556071 0.647696154490781 9 25.7689602537803 14.9735831022274 -1.01897051217589 10 30.2689602537803 19.140249768894 -8.68563717884255 11 23.9356269204469 10.4735831022274 -0.685637178842553 12 26.7689602537803 2.47358310222738 -1.85230384550922 13 23.4356269204469 5.47358310222737 -2.35230384550922 14 30.1022935871136 19.4735831022274 -3.68563717884255 15 33.2689602537803 19.3069164355607 -9.85230384550922 16 24.7689602537803 3.80691643556071 -0.352303845509219 17 23.7689602537803 14.3069164355607 -3.85230384550922 18 25.4356269204469 4.80691643556071 2.64769615449078 19 29.4356269204469 20.9735831022274 -6.51897051217589 20 26.6022935871136 2.47358310222738 1.31436282115745 ::: } } }