FAIRMol

Z56821211

ID 51

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: Cn1c(SCC(=O)N/N=C\c2ccc(O)c(O)c2)nc2ccccc21

Formula: C17H16N4O3S | MW: 356.4070000000001

LogP: 2.2269 | TPSA: 99.74000000000002

HBA/HBD: 6/3 | RotB: 5

InChIKey: YTUONBJKSAPACR-NVMNQCDNSA-N

Recognized patterns

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

Bio motif

Catechol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×2 Sulfide Imine

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.053230-
DOCK_BASE_INTER_RANK-1.248400-
DOCK_BASE_INTER_RANK-1.327440-
DOCK_BASE_INTER_RANK-1.352610-
DOCK_BASE_INTER_RANK-1.111960-
DOCK_BASE_INTER_RANK-0.833997-
DOCK_BASE_INTER_RANK-1.335080-
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_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK0.707428-
DOCK_FINAL_RANK1.599289-
DOCK_FINAL_RANK0.670838-
DOCK_FINAL_RANK1.664204-
DOCK_FINAL_RANK2.999156-
DOCK_FINAL_RANK0.536449-
DOCK_FINAL_RANK3.783002-
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_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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS161-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS2241-
DOCK_IFP::A:LYS2241-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR441-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL491-
DOCK_IFP::D:ARG2871-
DOCK_IFP::D:HIS2671-
DOCK_IFP::D:HIS2671-
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_OVERLAP0.634214-
DOCK_MAX_CLASH_OVERLAP0.634227-
DOCK_MAX_CLASH_OVERLAP0.634148-
DOCK_MAX_CLASH_OVERLAP0.633871-
DOCK_MAX_CLASH_OVERLAP0.634015-
DOCK_MAX_CLASH_OVERLAP0.634171-
DOCK_MAX_CLASH_OVERLAP0.643457-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.665744-
DOCK_PRE_RANK1.552790-
DOCK_PRE_RANK0.624437-
DOCK_PRE_RANK1.632701-
DOCK_PRE_RANK2.955289-
DOCK_PRE_RANK0.491510-
DOCK_PRE_RANK3.730613-
DOCK_PRIMARY_POSE_ID613-
DOCK_PRIMARY_POSE_ID3305-
DOCK_PRIMARY_POSE_ID4667-
DOCK_PRIMARY_POSE_ID5336-
DOCK_PRIMARY_POSE_ID6015-
DOCK_PRIMARY_POSE_ID12138-
DOCK_PRIMARY_POSE_ID14873-
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_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:LYS16;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS224;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:LYS224;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:THR83;B:TRP47;B:VAL156;B:VAL30;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(CSc1nc2ccccc2[nH]1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDC(CSc1nc2ccccc2[nH]1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(CSc1nc2ccccc2[nH]1)=NN=Cc1ccccc1-
DOCK_SCORE-22.641600-
DOCK_SCORE-27.585900-
DOCK_SCORE-32.214800-
DOCK_SCORE-34.579500-
DOCK_SCORE-25.651100-
DOCK_SCORE-13.953800-
DOCK_SCORE-29.872100-
DOCK_SCORE_INTER-26.330600-
DOCK_SCORE_INTER-31.210000-
DOCK_SCORE_INTER-33.186100-
DOCK_SCORE_INTER-33.815200-
DOCK_SCORE_INTER-27.798900-
DOCK_SCORE_INTER-20.849900-
DOCK_SCORE_INTER-33.377000-
DOCK_SCORE_INTER_KCAL-6.288958-
DOCK_SCORE_INTER_KCAL-7.454384-
DOCK_SCORE_INTER_KCAL-7.926367-
DOCK_SCORE_INTER_KCAL-8.076625-
DOCK_SCORE_INTER_KCAL-6.639656-
DOCK_SCORE_INTER_KCAL-4.979915-
DOCK_SCORE_INTER_KCAL-7.971963-
DOCK_SCORE_INTER_NORM-1.053230-
DOCK_SCORE_INTER_NORM-1.248400-
DOCK_SCORE_INTER_NORM-1.327440-
DOCK_SCORE_INTER_NORM-1.352610-
DOCK_SCORE_INTER_NORM-1.111960-
DOCK_SCORE_INTER_NORM-0.833997-
DOCK_SCORE_INTER_NORM-1.335080-
DOCK_SCORE_INTRA3.689070-
DOCK_SCORE_INTRA3.624110-
DOCK_SCORE_INTRA0.971361-
DOCK_SCORE_INTRA-0.764330-
DOCK_SCORE_INTRA2.147840-
DOCK_SCORE_INTRA6.896100-
DOCK_SCORE_INTRA3.504920-
DOCK_SCORE_INTRA_KCAL0.881120-
DOCK_SCORE_INTRA_KCAL0.865604-
DOCK_SCORE_INTRA_KCAL0.232006-
DOCK_SCORE_INTRA_KCAL-0.182557-
DOCK_SCORE_INTRA_KCAL0.513003-
DOCK_SCORE_INTRA_KCAL1.647106-
DOCK_SCORE_INTRA_KCAL0.837136-
DOCK_SCORE_INTRA_NORM0.147563-
DOCK_SCORE_INTRA_NORM0.144964-
DOCK_SCORE_INTRA_NORM0.038855-
DOCK_SCORE_INTRA_NORM-0.030573-
DOCK_SCORE_INTRA_NORM0.085913-
DOCK_SCORE_INTRA_NORM0.275844-
DOCK_SCORE_INTRA_NORM0.140197-
DOCK_SCORE_KCAL-5.407856-
DOCK_SCORE_KCAL-6.588782-
DOCK_SCORE_KCAL-7.694376-
DOCK_SCORE_KCAL-8.259175-
DOCK_SCORE_KCAL-6.126663-
DOCK_SCORE_KCAL-3.332809-
DOCK_SCORE_KCAL-7.134832-
DOCK_SCORE_NORM-0.905662-
DOCK_SCORE_NORM-1.103440-
DOCK_SCORE_NORM-1.288590-
DOCK_SCORE_NORM-1.383180-
DOCK_SCORE_NORM-1.026040-
DOCK_SCORE_NORM-0.558153-
DOCK_SCORE_NORM-1.194880-
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_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_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_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP3.067200-
DOCK_SOURCE_LOGP3.067200-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP3.067200-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
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_TPSA99.740000-
DOCK_SOURCE_TPSA99.740000-
DOCK_SOURCE_TPSA99.740000-
DOCK_SOURCE_TPSA103.230000-
DOCK_SOURCE_TPSA103.230000-
DOCK_SOURCE_TPSA99.740000-
DOCK_SOURCE_TPSA103.230000-
DOCK_STRAIN_DELTA30.499939-
DOCK_STRAIN_DELTA33.024466-
DOCK_STRAIN_DELTA32.975036-
DOCK_STRAIN_DELTA24.529665-
DOCK_STRAIN_DELTA31.663494-
DOCK_STRAIN_DELTA32.222642-
DOCK_STRAIN_DELTA35.932674-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT18-
DOCK_TARGETT22-
EXACT_MASS356.094311372Da
FORMULAC17H16N4O3S-
HBA6-
HBD3-
LOGP2.2269-
MOL_WEIGHT356.4070000000001g/mol
QED_SCORE0.2817036490032767-
ROTATABLE_BONDS5-
TPSA99.74000000000002A^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
T18 T18 selection_import_t18 1
native pose available
 0.5364488371058826 -13.9538 9 0.69 - Best pose
T07 T07 selection_import_t07 1
native pose available
 0.6708383599777297 -32.2148 14 0.74 - Best pose
T01 T01 selection_import_t01 1
native pose available
 0.7074283955056254 -22.6416 12 0.57 - Best pose
T05 T05 selection_import_t05 1
native pose available
 1.5992888634610638 -27.5859 11 0.65 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.664204163524461 -34.5795 15 0.79 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.999156072789758 -25.6511 10 0.48 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.783002463306349 -29.8721 21 1.00 - Best pose
T18 — T18 1 poses · report selection_import_t18
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
617 0.5364488371058826 -0.833997 -13.9538 3 14 9 0.69 - - - - no geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 32.2 Open pose
T07 — T07 1 poses · report selection_import_t07
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
604 0.6708383599777297 -1.32744 -32.2148 8 18 14 0.74 0.33 0.40 0.40 - no geometry warning; 8 clashes; 6 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 33.0 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
613 0.7074283955056254 -1.05323 -22.6416 5 15 12 0.57 0.00 0.00 0.00 - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 30.5 Open pose
T05 — T05 1 poses · report selection_import_t05
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
595 1.5992888634610638 -1.2484 -27.5859 9 14 11 0.65 0.29 0.67 0.80 - no geometry warning; 7 clashes; 1 protein clash; 3 cofactor-context clashes; high strain Δ 33.0 Open pose
T08 — T08 1 poses · report selection_import_t08
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
595 1.664204163524461 -1.35261 -34.5795 9 20 15 0.79 0.33 0.40 0.40 - no geometry warning; 8 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 24.5 Open pose
T09 — T09 1 poses · report selection_import_t09
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
597 2.999156072789758 -1.11196 -25.6511 5 14 10 0.48 0.14 0.33 0.33 - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 31.7 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
635 3.783002463306349 -1.33508 -29.8721 12 23 21 1.00 0.47 0.55 0.55 - no geometry warning; 8 clashes; 3 protein clashes; high strain Δ 35.9 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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