FAIRMol

Z19160931

ID 26

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

SMILES: COc1ccc(NS(=O)(=O)c2ccc3oc(S[C@@H](C)C(N)=O)nc3c2)cc1

Formula: C17H17N3O5S2 | MW: 407.4730000000002

LogP: 2.6031000000000004 | TPSA: 124.52000000000001

HBA/HBD: 7/2 | RotB: 7

InChIKey: ATGBALCQDBSGPF-JTQLQIEISA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Sulfonamide bioisostere H-bond acceptor N H-bond acceptor O ×5 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Primary amine Sulfonamide Aryl ether Sulfide Ether

Ring system

Benzene ×2 Benzoxazole Oxazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.965287-
DOCK_BASE_INTER_RANK-0.978156-
DOCK_BASE_INTER_RANK-1.025130-
DOCK_BASE_INTER_RANK-0.940194-
DOCK_BASE_INTER_RANK-1.028080-
DOCK_BASE_INTER_RANK-0.904700-
DOCK_BASE_INTER_RANK-0.897666-
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_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK0.499971-
DOCK_FINAL_RANK0.440813-
DOCK_FINAL_RANK3.263659-
DOCK_FINAL_RANK2.312159-
DOCK_FINAL_RANK4.641392-
DOCK_FINAL_RANK3.216675-
DOCK_FINAL_RANK2.906654-
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:ALA1111-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1801-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER891-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR621-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_MAX_CLASH_OVERLAP0.647938-
DOCK_MAX_CLASH_OVERLAP0.647975-
DOCK_MAX_CLASH_OVERLAP0.648029-
DOCK_MAX_CLASH_OVERLAP0.696314-
DOCK_MAX_CLASH_OVERLAP0.644389-
DOCK_MAX_CLASH_OVERLAP0.644550-
DOCK_MAX_CLASH_OVERLAP0.647938-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.466034-
DOCK_PRE_RANK0.410031-
DOCK_PRE_RANK3.236184-
DOCK_PRE_RANK2.266794-
DOCK_PRE_RANK4.607569-
DOCK_PRE_RANK3.180514-
DOCK_PRE_RANK2.871781-
DOCK_PRIMARY_POSE_ID532-
DOCK_PRIMARY_POSE_ID2517-
DOCK_PRIMARY_POSE_ID3858-
DOCK_PRIMARY_POSE_ID5902-
DOCK_PRIMARY_POSE_ID8611-
DOCK_PRIMARY_POSE_ID11364-
DOCK_PRIMARY_POSE_ID14051-
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_t04-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE180;A:PHE35;A:PRO27;A:SER60;A:THR137;A:THR57;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:SER89;A:THR62;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:CYS70;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ALA365;A:ARG331;A:CYS375;A:GLY229;A:GLY376;A:HIS428;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362;A:VAL366-
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:GLY74;B:HIS11;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccc2ocnc2c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccc2ocnc2c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccc2ocnc2c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccc2ocnc2c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccc2ocnc2c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccc2ocnc2c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccc2ocnc2c1-
DOCK_SCORE-23.751300-
DOCK_SCORE-25.262700-
DOCK_SCORE-28.033000-
DOCK_SCORE-22.792800-
DOCK_SCORE-27.568500-
DOCK_SCORE-21.559100-
DOCK_SCORE-22.901100-
DOCK_SCORE_INTER-26.062700-
DOCK_SCORE_INTER-26.410200-
DOCK_SCORE_INTER-27.678500-
DOCK_SCORE_INTER-25.385200-
DOCK_SCORE_INTER-27.758300-
DOCK_SCORE_INTER-24.426900-
DOCK_SCORE_INTER-24.237000-
DOCK_SCORE_INTER_KCAL-6.224972-
DOCK_SCORE_INTER_KCAL-6.307971-
DOCK_SCORE_INTER_KCAL-6.610899-
DOCK_SCORE_INTER_KCAL-6.063153-
DOCK_SCORE_INTER_KCAL-6.629959-
DOCK_SCORE_INTER_KCAL-5.834267-
DOCK_SCORE_INTER_KCAL-5.788911-
DOCK_SCORE_INTER_NORM-0.965287-
DOCK_SCORE_INTER_NORM-0.978156-
DOCK_SCORE_INTER_NORM-1.025130-
DOCK_SCORE_INTER_NORM-0.940194-
DOCK_SCORE_INTER_NORM-1.028080-
DOCK_SCORE_INTER_NORM-0.904700-
DOCK_SCORE_INTER_NORM-0.897666-
DOCK_SCORE_INTRA2.311430-
DOCK_SCORE_INTRA1.147480-
DOCK_SCORE_INTRA-0.899853-
DOCK_SCORE_INTRA2.592440-
DOCK_SCORE_INTRA0.189804-
DOCK_SCORE_INTRA2.867790-
DOCK_SCORE_INTRA1.335870-
DOCK_SCORE_INTRA_KCAL0.552076-
DOCK_SCORE_INTRA_KCAL0.274071-
DOCK_SCORE_INTRA_KCAL-0.214926-
DOCK_SCORE_INTRA_KCAL0.619194-
DOCK_SCORE_INTRA_KCAL0.045334-
DOCK_SCORE_INTRA_KCAL0.684960-
DOCK_SCORE_INTRA_KCAL0.319067-
DOCK_SCORE_INTRA_NORM0.085608-
DOCK_SCORE_INTRA_NORM0.042499-
DOCK_SCORE_INTRA_NORM-0.033328-
DOCK_SCORE_INTRA_NORM0.096016-
DOCK_SCORE_INTRA_NORM0.007030-
DOCK_SCORE_INTRA_NORM0.106214-
DOCK_SCORE_INTRA_NORM0.049477-
DOCK_SCORE_KCAL-5.672903-
DOCK_SCORE_KCAL-6.033895-
DOCK_SCORE_KCAL-6.695570-
DOCK_SCORE_KCAL-5.443969-
DOCK_SCORE_KCAL-6.584626-
DOCK_SCORE_KCAL-5.149305-
DOCK_SCORE_KCAL-5.469836-
DOCK_SCORE_NORM-0.879678-
DOCK_SCORE_NORM-0.935657-
DOCK_SCORE_NORM-1.038260-
DOCK_SCORE_NORM-0.844178-
DOCK_SCORE_NORM-1.021050-
DOCK_SCORE_NORM-0.798486-
DOCK_SCORE_NORM-0.848189-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.545382-
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_NORM0.020199-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H17N3O5S2-
DOCK_SOURCE_FORMULAC17H17N3O5S2-
DOCK_SOURCE_FORMULAC17H17N3O5S2-
DOCK_SOURCE_FORMULAC17H17N3O5S2-
DOCK_SOURCE_FORMULAC17H17N3O5S2-
DOCK_SOURCE_FORMULAC17H17N3O5S2-
DOCK_SOURCE_FORMULAC17H17N3O5S2-
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_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
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_LOGP2.603100-
DOCK_SOURCE_LOGP2.603100-
DOCK_SOURCE_LOGP2.603100-
DOCK_SOURCE_LOGP2.603100-
DOCK_SOURCE_LOGP2.603100-
DOCK_SOURCE_LOGP2.603100-
DOCK_SOURCE_LOGP2.603100-
DOCK_SOURCE_MW407.473000-
DOCK_SOURCE_MW407.473000-
DOCK_SOURCE_MW407.473000-
DOCK_SOURCE_MW407.473000-
DOCK_SOURCE_MW407.473000-
DOCK_SOURCE_MW407.473000-
DOCK_SOURCE_MW407.473000-
DOCK_SOURCE_NAMEZ19160931-
DOCK_SOURCE_NAMEZ19160931-
DOCK_SOURCE_NAMEZ19160931-
DOCK_SOURCE_NAMEZ19160931-
DOCK_SOURCE_NAMEZ19160931-
DOCK_SOURCE_NAMEZ19160931-
DOCK_SOURCE_NAMEZ19160931-
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_TPSA124.520000-
DOCK_SOURCE_TPSA124.520000-
DOCK_SOURCE_TPSA124.520000-
DOCK_SOURCE_TPSA124.520000-
DOCK_SOURCE_TPSA124.520000-
DOCK_SOURCE_TPSA124.520000-
DOCK_SOURCE_TPSA124.520000-
DOCK_STRAIN_DELTA26.054721-
DOCK_STRAIN_DELTA24.063738-
DOCK_STRAIN_DELTA21.824202-
DOCK_STRAIN_DELTA32.443154-
DOCK_STRAIN_DELTA25.985387-
DOCK_STRAIN_DELTA27.389004-
DOCK_STRAIN_DELTA26.623098-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT04-
DOCK_TARGETT06-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT17-
DOCK_TARGETT21-
EXACT_MASS407.06096264399997Da
FORMULAC17H17N3O5S2-
HBA7-
HBD2-
LOGP2.6031000000000004-
MOL_WEIGHT407.4730000000002g/mol
QED_SCORE0.5767939634341376-
ROTATABLE_BONDS7-
TPSA124.52000000000001A^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
 0.4408133067030815 -25.2627 13 0.68 - Best pose
T01 T01 selection_import_t01 1
native pose available
 0.49997069246588666 -23.7513 13 0.62 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.312159067191463 -22.7928 13 0.62 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.9066544392411036 -22.9011 13 0.93 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.216674822820208 -21.5591 11 0.92 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.263659175295827 -28.033 15 0.71 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.6413920515711755 -27.5685 14 0.74 - 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
484 0.4408133067030815 -0.978156 -25.2627 4 13 13 0.68 0.33 0.40 0.40 - no geometry warning; 9 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 24.1 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
532 0.49997069246588666 -0.965287 -23.7513 8 16 13 0.62 0.20 0.20 0.20 - no geometry warning; 8 clashes; 3 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 26.1 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
484 2.312159067191463 -0.940194 -22.7928 7 17 13 0.62 0.14 0.17 0.33 - no geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 32.4 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
493 2.9066544392411036 -0.897666 -22.9011 8 17 13 0.93 0.33 0.44 0.50 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 26.6 Open pose
T17 — T17 1 poses · report selection_import_t17
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
521 3.216674822820208 -0.9047 -21.5591 7 17 11 0.92 1.00 1.00 1.00 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 27.4 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
472 3.263659175295827 -1.02513 -28.033 7 18 15 0.71 0.20 0.25 0.25 - no geometry warning; 8 clashes; 2 protein clashes; 2 cofactor-context clashes; moderate strain Δ 21.8 Open pose
T13 — T13 1 poses · report selection_import_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
481 4.6413920515711755 -1.02808 -27.5685 10 17 14 0.74 0.67 0.86 0.86 - no geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 26.0 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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