FAIRMol

NMT-TY0929

ID 167

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (29)
2D structure

SMILES: Nc1ccccc1S(=O)(=O)Nc1c(N)nc(SCc2ccccc2)nc1O

Formula: C17H17N5O3S2 | MW: 403.48900000000015

LogP: 2.4396999999999998 | TPSA: 144.22

HBA/HBD: 8/4 | RotB: 6

InChIKey: IDIYABYEJMHVTK-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Sulfonamide Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Primary amine ×2 Phenol Sulfonamide Sulfide

Ring system

Benzene ×2 Pyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.911115-
DOCK_BASE_INTER_RANK-1.029890-
DOCK_BASE_INTER_RANK-0.978913-
DOCK_BASE_INTER_RANK-0.906394-
DOCK_BASE_INTER_RANK-0.794891-
DOCK_BASE_INTER_RANK-0.949188-
DOCK_BASE_INTER_RANK-0.817706-
DOCK_BASE_INTER_RANK-0.853420-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.401454-
DOCK_FINAL_RANK5.449234-
DOCK_FINAL_RANK4.490952-
DOCK_FINAL_RANK7.640753-
DOCK_FINAL_RANK4.889793-
DOCK_FINAL_RANK4.538084-
DOCK_FINAL_RANK5.593206-
DOCK_FINAL_RANK7.425708-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.670856-
DOCK_MAX_CLASH_OVERLAP0.659661-
DOCK_MAX_CLASH_OVERLAP0.643986-
DOCK_MAX_CLASH_OVERLAP0.650213-
DOCK_MAX_CLASH_OVERLAP0.659642-
DOCK_MAX_CLASH_OVERLAP0.650230-
DOCK_MAX_CLASH_OVERLAP0.658989-
DOCK_MAX_CLASH_OVERLAP0.670816-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.663558-
DOCK_PRE_RANK4.630086-
DOCK_PRE_RANK3.412785-
DOCK_PRE_RANK5.940278-
DOCK_PRE_RANK3.677396-
DOCK_PRE_RANK3.159153-
DOCK_PRE_RANK4.094199-
DOCK_PRE_RANK6.347112-
DOCK_PRIMARY_POSE_ID2196-
DOCK_PRIMARY_POSE_ID5611-
DOCK_PRIMARY_POSE_ID7350-
DOCK_PRIMARY_POSE_ID9520-
DOCK_PRIMARY_POSE_ID21689-
DOCK_PRIMARY_POSE_ID26430-
DOCK_PRIMARY_POSE_ID33784-
DOCK_PRIMARY_POSE_ID37696-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL237;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:PRO70;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASN208;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:ASN208;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(SCc2ccccc2)nc1)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(SCc2ccccc2)nc1)c1ccccc1-
DOCK_SCORE-24.710400-
DOCK_SCORE-28.829000-
DOCK_SCORE-25.603600-
DOCK_SCORE-18.730800-
DOCK_SCORE-20.034900-
DOCK_SCORE-25.741700-
DOCK_SCORE-23.779500-
DOCK_SCORE-20.882800-
DOCK_SCORE_INTER-24.600100-
DOCK_SCORE_INTER-27.807000-
DOCK_SCORE_INTER-26.430700-
DOCK_SCORE_INTER-24.472600-
DOCK_SCORE_INTER-21.462100-
DOCK_SCORE_INTER-25.628100-
DOCK_SCORE_INTER-22.078100-
DOCK_SCORE_INTER-23.042400-
DOCK_SCORE_INTER_KCAL-5.875635-
DOCK_SCORE_INTER_KCAL-6.641591-
DOCK_SCORE_INTER_KCAL-6.312867-
DOCK_SCORE_INTER_KCAL-5.845183-
DOCK_SCORE_INTER_KCAL-5.126137-
DOCK_SCORE_INTER_KCAL-6.121169-
DOCK_SCORE_INTER_KCAL-5.273266-
DOCK_SCORE_INTER_KCAL-5.503585-
DOCK_SCORE_INTER_NORM-0.911115-
DOCK_SCORE_INTER_NORM-1.029890-
DOCK_SCORE_INTER_NORM-0.978913-
DOCK_SCORE_INTER_NORM-0.906394-
DOCK_SCORE_INTER_NORM-0.794891-
DOCK_SCORE_INTER_NORM-0.949188-
DOCK_SCORE_INTER_NORM-0.817706-
DOCK_SCORE_INTER_NORM-0.853420-
DOCK_SCORE_INTRA-0.110237-
DOCK_SCORE_INTRA-1.022080-
DOCK_SCORE_INTRA0.827031-
DOCK_SCORE_INTRA5.741880-
DOCK_SCORE_INTRA1.427120-
DOCK_SCORE_INTRA-0.113592-
DOCK_SCORE_INTRA-1.701440-
DOCK_SCORE_INTRA2.159580-
DOCK_SCORE_INTRA_KCAL-0.026330-
DOCK_SCORE_INTRA_KCAL-0.244120-
DOCK_SCORE_INTRA_KCAL0.197533-
DOCK_SCORE_INTRA_KCAL1.371425-
DOCK_SCORE_INTRA_KCAL0.340862-
DOCK_SCORE_INTRA_KCAL-0.027131-
DOCK_SCORE_INTRA_KCAL-0.406382-
DOCK_SCORE_INTRA_KCAL0.515807-
DOCK_SCORE_INTRA_NORM-0.004083-
DOCK_SCORE_INTRA_NORM-0.037855-
DOCK_SCORE_INTRA_NORM0.030631-
DOCK_SCORE_INTRA_NORM0.212662-
DOCK_SCORE_INTRA_NORM0.052856-
DOCK_SCORE_INTRA_NORM-0.004207-
DOCK_SCORE_INTRA_NORM-0.063016-
DOCK_SCORE_INTRA_NORM0.079984-
DOCK_SCORE_KCAL-5.901980-
DOCK_SCORE_KCAL-6.885691-
DOCK_SCORE_KCAL-6.115317-
DOCK_SCORE_KCAL-4.473777-
DOCK_SCORE_KCAL-4.785256-
DOCK_SCORE_KCAL-6.148302-
DOCK_SCORE_KCAL-5.679638-
DOCK_SCORE_KCAL-4.987773-
DOCK_SCORE_NORM-0.915198-
DOCK_SCORE_NORM-1.067740-
DOCK_SCORE_NORM-0.948282-
DOCK_SCORE_NORM-0.693732-
DOCK_SCORE_NORM-0.742035-
DOCK_SCORE_NORM-0.953395-
DOCK_SCORE_NORM-0.880722-
DOCK_SCORE_NORM-0.773436-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC17H17N5O3S2-
DOCK_SOURCE_FORMULAC17H17N5O3S2-
DOCK_SOURCE_FORMULAC17H17N5O3S2-
DOCK_SOURCE_FORMULAC17H17N5O3S2-
DOCK_SOURCE_FORMULAC17H17N5O3S2-
DOCK_SOURCE_FORMULAC17H17N5O3S2-
DOCK_SOURCE_FORMULAC17H17N5O3S2-
DOCK_SOURCE_FORMULAC17H17N5O3S2-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP2.439700-
DOCK_SOURCE_LOGP2.270070-
DOCK_SOURCE_LOGP2.027400-
DOCK_SOURCE_LOGP2.027400-
DOCK_SOURCE_LOGP2.270070-
DOCK_SOURCE_LOGP2.027400-
DOCK_SOURCE_LOGP2.270070-
DOCK_SOURCE_LOGP2.439700-
DOCK_SOURCE_MW403.489000-
DOCK_SOURCE_MW403.489000-
DOCK_SOURCE_MW403.489000-
DOCK_SOURCE_MW403.489000-
DOCK_SOURCE_MW403.489000-
DOCK_SOURCE_MW403.489000-
DOCK_SOURCE_MW403.489000-
DOCK_SOURCE_MW403.489000-
DOCK_SOURCE_NAMENMT-TY0929-
DOCK_SOURCE_NAMENMT-TY0929-
DOCK_SOURCE_NAMENMT-TY0929-
DOCK_SOURCE_NAMENMT-TY0929-
DOCK_SOURCE_NAMENMT-TY0929-
DOCK_SOURCE_NAMENMT-TY0929-
DOCK_SOURCE_NAMENMT-TY0929-
DOCK_SOURCE_NAMENMT-TY0929-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA144.220000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA144.220000-
DOCK_STRAIN_DELTA24.298262-
DOCK_STRAIN_DELTA25.652469-
DOCK_STRAIN_DELTA29.969453-
DOCK_STRAIN_DELTA40.341243-
DOCK_STRAIN_DELTA32.206625-
DOCK_STRAIN_DELTA34.982183-
DOCK_STRAIN_DELTA36.983440-
DOCK_STRAIN_DELTA29.976600-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT06-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS403.0772814040001Da
FORMULAC17H17N5O3S2-
HBA8-
HBD4-
LOGP2.4396999999999998-
MOL_WEIGHT403.48900000000015g/mol
QED_SCORE0.2789623171673256-
ROTATABLE_BONDS6-
TPSA144.22A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T02 T02 dockmulti_91311c650f2e_T02 3
native pose available
 4.401454141991787 -24.7104 18 0.86 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 6
native pose available
 4.490952126046336 -25.6036 12 0.63 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 4
native pose available
 4.538083675123189 -25.7417 15 0.79 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 4.88979349057408 -20.0349 13 0.72 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 7
native pose available
 5.44923401119505 -28.829 14 0.70 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 2
native pose available
 5.593205757207095 -23.7795 13 1.00 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 1
native pose available
 7.42570757071298 -20.8828 9 0.75 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 2
native pose available
 7.640752617884985 -18.7308 14 0.67 - Best pose
T02 — T02 3 poses · report dockmulti_91311c650f2e_T02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2196 4.401454141991787 -0.911115 -24.7104 1 19 18 0.86 0.00 0.00 0.00 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 24.3 Open pose
2197 5.5978330519992845 -1.02017 -30.3462 7 17 12 0.57 0.20 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 32.5 Open pose
2198 7.123596318022907 -0.820373 -23.718 6 14 11 0.52 0.00 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 29.6 Open pose
T04 — T04 6 poses · report dockmulti_91311c650f2e_T04
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
763 4.490952126046336 -0.978913 -25.6036 2 13 12 0.63 0.00 0.00 0.00 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 30.0 Open pose
764 5.164660437847951 -0.92383 -27.2819 2 13 12 0.63 0.00 0.00 0.00 - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 36.6 Open pose
761 5.651085540852172 -0.914674 -26.1067 1 13 13 0.68 0.17 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 31.4 Open pose
760 7.052349527283688 -0.721594 -18.6732 3 12 11 0.58 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 34.2 Open pose
762 7.860886642252729 -0.933232 -23.1013 1 14 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 42.3 Open pose
765 8.910632361468362 -0.596032 -13.6576 1 12 11 0.58 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 39.9 Open pose
T13 — T13 4 poses · report dockmulti_91311c650f2e_T13
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
981 4.538083675123189 -0.949188 -25.7417 8 17 15 0.79 0.56 0.57 0.57 - no geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 35.0 Open pose
983 7.681355502731178 -1.00335 -27.6272 12 16 14 0.74 0.56 0.71 0.71 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 40.4 Open pose
982 9.013581327572174 -1.0563 -30.5291 13 17 15 0.79 0.56 0.57 0.57 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 32.4 Open pose
980 9.997205325532969 -0.965311 -25.4934 7 20 14 0.74 0.33 0.43 0.57 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 23.0 Open pose
T11 — T11 4 poses · report dockmulti_91311c650f2e_T11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1173 4.88979349057408 -0.794891 -20.0349 4 15 13 0.72 0.20 0.20 0.25 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 32.2 Open pose
1170 6.080841616102439 -0.912525 -25.5206 4 21 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 24.1 Open pose
1171 9.18620586334667 -0.860303 -23.0208 4 18 14 0.78 0.20 0.20 0.25 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 39.1 Open pose
1172 10.303138099351521 -0.986167 -29.4161 5 20 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 39.1 Open pose
T03 — T03 7 poses · report dockmulti_91311c650f2e_T03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2293 5.44923401119505 -1.02989 -28.829 5 16 14 0.70 0.29 0.20 0.20 - no geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 25.7 Open pose
2287 6.491025699883622 -1.00753 -25.2835 4 17 15 0.75 0.29 0.20 0.20 - no geometry warning; 12 clashes; 13 protein contact clashes; high strain Δ 29.0 Open pose
2288 6.799279618171094 -0.985153 -25.4336 4 17 15 0.75 0.29 0.20 0.20 - no geometry warning; 12 clashes; 14 protein contact clashes; high strain Δ 30.8 Open pose
2292 6.886980849789611 -0.999299 -28.5698 7 17 13 0.65 0.43 0.60 0.60 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 39.3 Open pose
2291 8.61863832678344 -1.10356 -28.0126 4 18 16 0.80 0.29 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 32.6 Open pose
2290 8.758527417845865 -1.06328 -26.4379 4 17 15 0.75 0.29 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 33.5 Open pose
2289 10.603271047113656 -0.980236 -26.1635 7 12 8 0.40 0.29 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 31.8 Open pose
T15 — T15 2 poses · report dockmulti_91311c650f2e_T15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2942 5.593205757207095 -0.817706 -23.7795 6 18 13 1.00 - - - - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 37.0 Open pose
2943 9.187240479290413 -0.880365 -23.9077 10 11 7 0.54 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 28.2 Open pose
T16 — T16 1 poses · report dockmulti_91311c650f2e_T16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
3055 7.42570757071298 -0.85342 -20.8828 6 16 9 0.75 - - - - no geometry warning; 10 clashes; 17 protein contact clashes; high strain Δ 30.0 Open pose
T06 — T06 2 poses · report dockmulti_91311c650f2e_T06
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
941 7.640752617884985 -0.906394 -18.7308 3 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 12 clashes; 14 protein contact clashes; high strain Δ 40.3 Open pose
940 6.847633951604432 -0.84601 -21.7054 4 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 27.1 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
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