FAIRMol

Z16872527

ID 679

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

SMILES: CCCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12

Formula: C20H17N5OS2 | MW: 407.52400000000006

LogP: 4.356200000000003 | TPSA: 65.08

HBA/HBD: 6/- | RotB: 5

InChIKey: SNGBUPRRCXXPHP-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×5 H-bond acceptor O Gatekeeper aromatic ×2

Functional group

Sulfide

Ring system

Benzene ×2 Pyrimidine Benzothiazole Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.013570-
DOCK_BASE_INTER_RANK-0.966118-
DOCK_BASE_INTER_RANK-1.097350-
DOCK_BASE_INTER_RANK-1.158110-
DOCK_BASE_INTER_RANK-0.901451-
DOCK_BASE_INTER_RANK-1.171120-
DOCK_BASE_INTER_RANK-0.901717-
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_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK0.520700-
DOCK_FINAL_RANK2.472374-
DOCK_FINAL_RANK2.982534-
DOCK_FINAL_RANK0.277022-
DOCK_FINAL_RANK1.003511-
DOCK_FINAL_RANK0.280956-
DOCK_FINAL_RANK0.979496-
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:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG711-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
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::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
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:SER1621-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
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_OVERLAP0.624326-
DOCK_MAX_CLASH_OVERLAP0.624394-
DOCK_MAX_CLASH_OVERLAP0.624338-
DOCK_MAX_CLASH_OVERLAP0.624294-
DOCK_MAX_CLASH_OVERLAP0.624348-
DOCK_MAX_CLASH_OVERLAP0.624404-
DOCK_MAX_CLASH_OVERLAP0.624330-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.505695-
DOCK_PRE_RANK2.451894-
DOCK_PRE_RANK2.963103-
DOCK_PRE_RANK0.259641-
DOCK_PRE_RANK0.982187-
DOCK_PRE_RANK0.261853-
DOCK_PRE_RANK0.960444-
DOCK_PRIMARY_POSE_ID1323-
DOCK_PRIMARY_POSE_ID2013-
DOCK_PRIMARY_POSE_ID3370-
DOCK_PRIMARY_POSE_ID4730-
DOCK_PRIMARY_POSE_ID6065-
DOCK_PRIMARY_POSE_ID12867-
DOCK_PRIMARY_POSE_ID14231-
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_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG71;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR83;A:VAL156;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:SER86;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER162;C:SER364;C:THR335;C:THR51-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=c1[nH]c2nnc(SCc3nc4ccccc4s3)n2c2ccccc12-
DOCK_SCAFFOLDO=c1[nH]c2nnc(SCc3nc4ccccc4s3)n2c2ccccc12-
DOCK_SCAFFOLDO=c1[nH]c2nnc(SCc3nc4ccccc4s3)n2c2ccccc12-
DOCK_SCAFFOLDO=c1[nH]c2nnc(SCc3nc4ccccc4s3)n2c2ccccc12-
DOCK_SCAFFOLDO=c1[nH]c2nnc(SCc3nc4ccccc4s3)n2c2ccccc12-
DOCK_SCAFFOLDO=c1[nH]c2nnc(SCc3nc4ccccc4s3)n2c2ccccc12-
DOCK_SCAFFOLDO=c1[nH]c2nnc(SCc3nc4ccccc4s3)n2c2ccccc12-
DOCK_SCORE-27.996200-
DOCK_SCORE-25.950700-
DOCK_SCORE-27.351800-
DOCK_SCORE-30.408800-
DOCK_SCORE-25.554300-
DOCK_SCORE-32.468100-
DOCK_SCORE-24.394500-
DOCK_SCORE_INTER-28.379900-
DOCK_SCORE_INTER-27.051300-
DOCK_SCORE_INTER-30.725800-
DOCK_SCORE_INTER-32.427200-
DOCK_SCORE_INTER-25.240600-
DOCK_SCORE_INTER-32.791400-
DOCK_SCORE_INTER-25.248100-
DOCK_SCORE_INTER_KCAL-6.778426-
DOCK_SCORE_INTER_KCAL-6.461095-
DOCK_SCORE_INTER_KCAL-7.338734-
DOCK_SCORE_INTER_KCAL-7.745107-
DOCK_SCORE_INTER_KCAL-6.028616-
DOCK_SCORE_INTER_KCAL-7.832095-
DOCK_SCORE_INTER_KCAL-6.030408-
DOCK_SCORE_INTER_NORM-1.013570-
DOCK_SCORE_INTER_NORM-0.966118-
DOCK_SCORE_INTER_NORM-1.097350-
DOCK_SCORE_INTER_NORM-1.158110-
DOCK_SCORE_INTER_NORM-0.901451-
DOCK_SCORE_INTER_NORM-1.171120-
DOCK_SCORE_INTER_NORM-0.901717-
DOCK_SCORE_INTRA0.383688-
DOCK_SCORE_INTRA1.100640-
DOCK_SCORE_INTRA3.374000-
DOCK_SCORE_INTRA2.018370-
DOCK_SCORE_INTRA-0.329810-
DOCK_SCORE_INTRA0.323369-
DOCK_SCORE_INTRA0.853601-
DOCK_SCORE_INTRA_KCAL0.091642-
DOCK_SCORE_INTRA_KCAL0.262883-
DOCK_SCORE_INTRA_KCAL0.805866-
DOCK_SCORE_INTRA_KCAL0.482080-
DOCK_SCORE_INTRA_KCAL-0.078774-
DOCK_SCORE_INTRA_KCAL0.077235-
DOCK_SCORE_INTRA_KCAL0.203879-
DOCK_SCORE_INTRA_NORM0.013703-
DOCK_SCORE_INTRA_NORM0.039309-
DOCK_SCORE_INTRA_NORM0.120500-
DOCK_SCORE_INTRA_NORM0.072085-
DOCK_SCORE_INTRA_NORM-0.011779-
DOCK_SCORE_INTRA_NORM0.011549-
DOCK_SCORE_INTRA_NORM0.030486-
DOCK_SCORE_KCAL-6.686780-
DOCK_SCORE_KCAL-6.198221-
DOCK_SCORE_KCAL-6.532868-
DOCK_SCORE_KCAL-7.263020-
DOCK_SCORE_KCAL-6.103542-
DOCK_SCORE_KCAL-7.754876-
DOCK_SCORE_KCAL-5.826529-
DOCK_SCORE_NORM-0.999864-
DOCK_SCORE_NORM-0.926809-
DOCK_SCORE_NORM-0.976851-
DOCK_SCORE_NORM-1.086030-
DOCK_SCORE_NORM-0.912654-
DOCK_SCORE_NORM-1.159570-
DOCK_SCORE_NORM-0.871231-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.016107-
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_NORM0.000575-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_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_FILET09_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_FORMULAC20H17N5OS2-
DOCK_SOURCE_FORMULAC20H17N5OS2-
DOCK_SOURCE_FORMULAC20H17N5OS2-
DOCK_SOURCE_FORMULAC20H17N5OS2-
DOCK_SOURCE_FORMULAC20H17N5OS2-
DOCK_SOURCE_FORMULAC20H17N5OS2-
DOCK_SOURCE_FORMULAC20H17N5OS2-
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_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP4.356200-
DOCK_SOURCE_LOGP4.356200-
DOCK_SOURCE_LOGP4.356200-
DOCK_SOURCE_LOGP4.356200-
DOCK_SOURCE_LOGP4.356200-
DOCK_SOURCE_LOGP4.356200-
DOCK_SOURCE_LOGP4.356200-
DOCK_SOURCE_MW407.524000-
DOCK_SOURCE_MW407.524000-
DOCK_SOURCE_MW407.524000-
DOCK_SOURCE_MW407.524000-
DOCK_SOURCE_MW407.524000-
DOCK_SOURCE_MW407.524000-
DOCK_SOURCE_MW407.524000-
DOCK_SOURCE_NAMEZ16872527-
DOCK_SOURCE_NAMEZ16872527-
DOCK_SOURCE_NAMEZ16872527-
DOCK_SOURCE_NAMEZ16872527-
DOCK_SOURCE_NAMEZ16872527-
DOCK_SOURCE_NAMEZ16872527-
DOCK_SOURCE_NAMEZ16872527-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_STRAIN_DELTA10.981013-
DOCK_STRAIN_DELTA16.364788-
DOCK_STRAIN_DELTA15.429379-
DOCK_STRAIN_DELTA13.482886-
DOCK_STRAIN_DELTA17.090221-
DOCK_STRAIN_DELTA15.128969-
DOCK_STRAIN_DELTA15.082506-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS407.08745216400007Da
FORMULAC20H17N5OS2-
HBA6-
HBD0-
LOGP4.356200000000003-
MOL_WEIGHT407.52400000000006g/mol
QED_SCORE0.40521267158151975-
ROTATABLE_BONDS5-
TPSA65.08A^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
T07 T07 selection_import_t07 1
native pose available
 0.27702236119236995 -30.4088 13 0.68 - Best pose
T19 T19 selection_import_t19 1
native pose available
 0.280956076093951 -32.4681 9 0.33 - Best pose
T02 T02 selection_import_t02 1
native pose available
 0.5207002744452185 -27.9962 19 0.90 - Best pose
T21 T21 selection_import_t21 1
native pose available
 0.9794964974477434 -24.3945 11 0.79 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.0035111429499486 -25.5543 13 0.62 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.472374012581643 -25.9507 11 0.55 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.982534120422624 -27.3518 12 0.71 - Best 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
667 0.27702236119236995 -1.15811 -30.4088 4 15 13 0.68 0.00 0.00 0.40 - no geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash 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
666 0.280956076093951 -1.17112 -32.4681 4 20 9 0.33 0.08 0.20 0.25 - no geometry warning; 11 clashes; 1 protein contact clash 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
645 0.5207002744452185 -1.01357 -27.9962 0 20 19 0.90 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein contact clashes 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
673 0.9794964974477434 -0.901717 -24.3945 9 13 11 0.79 0.25 0.22 0.25 - no geometry warning; 10 clashes; 4 protein contact clashes 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
647 1.0035111429499486 -0.901451 -25.5543 1 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 13 clashes; 3 protein contact clashes Open pose
T03 — T03 1 poses · report selection_import_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
658 2.472374012581643 -0.966118 -25.9507 4 12 11 0.55 0.29 0.20 0.20 - no geometry warning; 10 clashes; 1 protein clash 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
660 2.982534120422624 -1.09735 -27.3518 4 15 12 0.71 0.14 0.17 0.40 - no geometry warning; 10 clashes; 2 protein clashes; 1 severe cofactor-context clash 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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