FAIRMol

NMT-TY0968

ID 626

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: Nc1[nH]c(SCc2ccccc2)nc(=O)c1NS(=O)(=O)c1ccccc1[N+](=O)O

Formula: C17H16N5O5S2+ | MW: 434.47900000000016

LogP: 2.2448000000000006 | TPSA: 158.25000000000003

HBA/HBD: 7/4 | RotB: 7

InChIKey: MKWQDDMPEWFJCW-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

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

Functional group

Primary amine Sulfonamide Sulfide

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.988383-
DOCK_BASE_INTER_RANK-0.946140-
DOCK_BASE_INTER_RANK-0.850765-
DOCK_BASE_INTER_RANK-0.825865-
DOCK_BASE_INTER_RANK-0.993370-
DOCK_BASE_INTER_RANK-1.089520-
DOCK_BASE_INTER_RANK-0.868648-
DOCK_BASE_INTER_RANK-1.135030-
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_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK4.076783-
DOCK_FINAL_RANK3.951721-
DOCK_FINAL_RANK0.865067-
DOCK_FINAL_RANK1.662703-
DOCK_FINAL_RANK4.951550-
DOCK_FINAL_RANK4.476565-
DOCK_FINAL_RANK3.211106-
DOCK_FINAL_RANK5.675635-
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:ALA101-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLN4391-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.669807-
DOCK_MAX_CLASH_OVERLAP0.648514-
DOCK_MAX_CLASH_OVERLAP0.652803-
DOCK_MAX_CLASH_OVERLAP0.733959-
DOCK_MAX_CLASH_OVERLAP0.650901-
DOCK_MAX_CLASH_OVERLAP0.665463-
DOCK_MAX_CLASH_OVERLAP0.648567-
DOCK_MAX_CLASH_OVERLAP0.717543-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.936933-
DOCK_PRE_RANK3.831404-
DOCK_PRE_RANK0.748557-
DOCK_PRE_RANK1.529525-
DOCK_PRE_RANK4.822144-
DOCK_PRE_RANK4.315167-
DOCK_PRE_RANK3.072483-
DOCK_PRE_RANK5.526924-
DOCK_PRIMARY_POSE_ID407-
DOCK_PRIMARY_POSE_ID1071-
DOCK_PRIMARY_POSE_ID2384-
DOCK_PRIMARY_POSE_ID3724-
DOCK_PRIMARY_POSE_ID7754-
DOCK_PRIMARY_POSE_ID12493-
DOCK_PRIMARY_POSE_ID13899-
DOCK_PRIMARY_POSE_ID14565-
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_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:VAL116-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TRP25;A:VAL116-
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:VAL230;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:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:CYS52;C:CYS57;C:GLN439;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:HIS11;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA70;A:ASN126;A:ASP129;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=c1nc(SCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=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_SCAFFOLDO=S(=O)(Nc1cnc(SCc2ccccc2)nc1)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-32.004900-
DOCK_SCORE-31.390100-
DOCK_SCORE-27.228700-
DOCK_SCORE-25.326000-
DOCK_SCORE-28.826000-
DOCK_SCORE-32.595100-
DOCK_SCORE-28.173000-
DOCK_SCORE-30.246400-
DOCK_SCORE_INTER-28.663100-
DOCK_SCORE_INTER-27.438100-
DOCK_SCORE_INTER-24.672200-
DOCK_SCORE_INTER-23.950100-
DOCK_SCORE_INTER-28.807700-
DOCK_SCORE_INTER-31.596000-
DOCK_SCORE_INTER-25.190800-
DOCK_SCORE_INTER-32.915800-
DOCK_SCORE_INTER_KCAL-6.846067-
DOCK_SCORE_INTER_KCAL-6.553480-
DOCK_SCORE_INTER_KCAL-5.892856-
DOCK_SCORE_INTER_KCAL-5.720386-
DOCK_SCORE_INTER_KCAL-6.880604-
DOCK_SCORE_INTER_KCAL-7.546578-
DOCK_SCORE_INTER_KCAL-6.016722-
DOCK_SCORE_INTER_KCAL-7.861807-
DOCK_SCORE_INTER_NORM-0.988383-
DOCK_SCORE_INTER_NORM-0.946140-
DOCK_SCORE_INTER_NORM-0.850765-
DOCK_SCORE_INTER_NORM-0.825865-
DOCK_SCORE_INTER_NORM-0.993370-
DOCK_SCORE_INTER_NORM-1.089520-
DOCK_SCORE_INTER_NORM-0.868648-
DOCK_SCORE_INTER_NORM-1.135030-
DOCK_SCORE_INTRA-3.341770-
DOCK_SCORE_INTRA-3.952080-
DOCK_SCORE_INTRA-2.556500-
DOCK_SCORE_INTRA-1.375900-
DOCK_SCORE_INTRA-0.018237-
DOCK_SCORE_INTRA-0.999137-
DOCK_SCORE_INTRA-2.982250-
DOCK_SCORE_INTRA2.669440-
DOCK_SCORE_INTRA_KCAL-0.798168-
DOCK_SCORE_INTRA_KCAL-0.943938-
DOCK_SCORE_INTRA_KCAL-0.610610-
DOCK_SCORE_INTRA_KCAL-0.328628-
DOCK_SCORE_INTRA_KCAL-0.004356-
DOCK_SCORE_INTRA_KCAL-0.238640-
DOCK_SCORE_INTRA_KCAL-0.712298-
DOCK_SCORE_INTRA_KCAL0.637585-
DOCK_SCORE_INTRA_NORM-0.115233-
DOCK_SCORE_INTRA_NORM-0.136278-
DOCK_SCORE_INTRA_NORM-0.088155-
DOCK_SCORE_INTRA_NORM-0.047445-
DOCK_SCORE_INTRA_NORM-0.000629-
DOCK_SCORE_INTRA_NORM-0.034453-
DOCK_SCORE_INTRA_NORM-0.102836-
DOCK_SCORE_INTRA_NORM0.092050-
DOCK_SCORE_KCAL-7.644242-
DOCK_SCORE_KCAL-7.497400-
DOCK_SCORE_KCAL-6.503466-
DOCK_SCORE_KCAL-6.049014-
DOCK_SCORE_KCAL-6.884975-
DOCK_SCORE_KCAL-7.785209-
DOCK_SCORE_KCAL-6.729008-
DOCK_SCORE_KCAL-7.224232-
DOCK_SCORE_NORM-1.103620-
DOCK_SCORE_NORM-1.082420-
DOCK_SCORE_NORM-0.938920-
DOCK_SCORE_NORM-0.873310-
DOCK_SCORE_NORM-0.993999-
DOCK_SCORE_NORM-1.123970-
DOCK_SCORE_NORM-0.971484-
DOCK_SCORE_NORM-1.042980-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H16N5O5S2+-
DOCK_SOURCE_FORMULAC17H16N5O5S2+-
DOCK_SOURCE_FORMULAC17H16N5O5S2+-
DOCK_SOURCE_FORMULAC17H16N5O5S2+-
DOCK_SOURCE_FORMULAC17H16N5O5S2+-
DOCK_SOURCE_FORMULAC17H16N5O5S2+-
DOCK_SOURCE_FORMULAC17H16N5O5S2+-
DOCK_SOURCE_FORMULAC17H16N5O5S2+-
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_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP2.244800-
DOCK_SOURCE_LOGP2.244800-
DOCK_SOURCE_LOGP2.244800-
DOCK_SOURCE_LOGP2.244800-
DOCK_SOURCE_LOGP2.244800-
DOCK_SOURCE_LOGP2.657100-
DOCK_SOURCE_LOGP2.244800-
DOCK_SOURCE_LOGP2.244800-
DOCK_SOURCE_MW434.479000-
DOCK_SOURCE_MW434.479000-
DOCK_SOURCE_MW434.479000-
DOCK_SOURCE_MW434.479000-
DOCK_SOURCE_MW434.479000-
DOCK_SOURCE_MW434.479000-
DOCK_SOURCE_MW434.479000-
DOCK_SOURCE_MW434.479000-
DOCK_SOURCE_NAMENMT-TY0968-
DOCK_SOURCE_NAMENMT-TY0968-
DOCK_SOURCE_NAMENMT-TY0968-
DOCK_SOURCE_NAMENMT-TY0968-
DOCK_SOURCE_NAMENMT-TY0968-
DOCK_SOURCE_NAMENMT-TY0968-
DOCK_SOURCE_NAMENMT-TY0968-
DOCK_SOURCE_NAMENMT-TY0968-
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_TPSA158.250000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA158.510000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA158.250000-
DOCK_STRAIN_DELTA70.516520-
DOCK_STRAIN_DELTA63.401529-
DOCK_STRAIN_DELTA61.996311-
DOCK_STRAIN_DELTA68.101663-
DOCK_STRAIN_DELTA66.730143-
DOCK_STRAIN_DELTA78.239527-
DOCK_STRAIN_DELTA70.073440-
DOCK_STRAIN_DELTA73.704560-
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_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT06-
DOCK_TARGETT12-
DOCK_TARGETT19-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS434.05873703209005Da
FORMULAC17H16N5O5S2+-
HBA7-
HBD4-
LOGP2.2448000000000006-
MOL_WEIGHT434.47900000000016g/mol
QED_SCORE0.25029358499475346-
ROTATABLE_BONDS7-
TPSA158.25000000000003A^2

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
T04 T04 selection_import_t04 1
native pose available
 0.8650667078746962 -27.2287 13 0.68 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.6627027499769709 -25.326 14 0.67 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.2111062454516417 -28.173 12 0.86 - Best pose
T02 T02 selection_import_t02 1
native pose available
 3.951720802549187 -31.3901 10 0.48 - Best pose
T01 T01 selection_import_t01 1
native pose available
 4.076782527760934 -32.0049 10 0.48 - Best pose
T19 T19 selection_import_t19 1
native pose available
 4.476565184120372 -32.5951 8 0.30 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.951550360652757 -28.826 14 0.88 - Best pose
T22 T22 selection_import_t22 1
native pose available
 5.675634801511128 -30.2464 17 0.81 - Best pose
T04 — T04 1 poses · report selection_import_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
351 0.8650667078746962 -0.850765 -27.2287 4 14 13 0.68 0.17 0.20 0.20 - no geometry warning; 15 clashes; 1 cofactor-context clash; high strain Δ 62.0 Open pose
T06 — T06 1 poses · report selection_import_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
338 1.6627027499769709 -0.825865 -25.326 2 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 68.1 Open pose
T21 — T21 1 poses · report selection_import_t21
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
341 3.2111062454516417 -0.868648 -28.173 14 16 12 0.86 0.33 0.22 0.25 - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 70.1 Open pose
T02 — T02 1 poses · report selection_import_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
393 3.951720802549187 -0.94614 -31.3901 5 14 10 0.48 0.00 0.20 0.20 - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 63.4 Open pose
T01 — T01 1 poses · report selection_import_t01
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
407 4.076782527760934 -0.988383 -32.0049 5 14 10 0.48 0.00 0.20 0.20 - no geometry warning; 17 clashes; 2 protein clashes; high strain Δ 70.5 Open pose
T19 — T19 1 poses · report selection_import_t19
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
292 4.476565184120372 -1.08952 -32.5951 11 21 8 0.30 0.33 0.60 0.50 - no geometry warning; 14 clashes; 3 protein clashes; 2 cofactor-context clashes; high strain Δ 78.2 Open pose
T12 — T12 1 poses · report selection_import_t12
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
302 4.951550360652757 -0.99337 -28.826 12 15 14 0.88 0.67 0.60 0.60 - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 66.7 Open pose
T22 — T22 1 poses · report selection_import_t22
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
327 5.675634801511128 -1.13503 -30.2464 12 24 17 0.81 0.47 0.45 0.45 - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 73.7 Open pose
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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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