FAIRMol

Z28654534

ID 1331

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

SMILES: O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1

Formula: C22H18Cl2N4O4S2 | MW: 537.4500000000003

LogP: 4.900000000000003 | TPSA: 93.65

HBA/HBD: 8/1 | RotB: 6

InChIKey: HYICQFGADMEWAW-GFCCVEGCSA-N

Recognized patterns

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

Bio motif

Catechol Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×2 H-bond acceptor N ×3 H-bond acceptor O ×4 H-bond donor Gatekeeper aromatic ×2 Metal chelator ×2 P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Tertiary amine Lactam Chlorine ×2 Aryl ether ×2 Sulfide Ether ×2

Ring system

Benzene ×2 Benzodioxane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.806953-
DOCK_BASE_INTER_RANK-0.844876-
DOCK_BASE_INTER_RANK-0.827611-
DOCK_BASE_INTER_RANK-0.877557-
DOCK_BASE_INTER_RANK-0.814606-
DOCK_BASE_INTER_RANK-0.717146-
DOCK_BASE_INTER_RANK-0.633197-
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_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.744647-
DOCK_FINAL_RANK2.770524-
DOCK_FINAL_RANK1.045767-
DOCK_FINAL_RANK2.852926-
DOCK_FINAL_RANK3.663606-
DOCK_FINAL_RANK2.643222-
DOCK_FINAL_RANK2.678317-
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:ALA321-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
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:PHE2841-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR611-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:SER741-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
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_OVERLAP0.655357-
DOCK_MAX_CLASH_OVERLAP0.655276-
DOCK_MAX_CLASH_OVERLAP0.655351-
DOCK_MAX_CLASH_OVERLAP0.655371-
DOCK_MAX_CLASH_OVERLAP0.655400-
DOCK_MAX_CLASH_OVERLAP0.655328-
DOCK_MAX_CLASH_OVERLAP0.655428-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.724718-
DOCK_PRE_RANK2.703141-
DOCK_PRE_RANK0.957971-
DOCK_PRE_RANK2.821890-
DOCK_PRE_RANK3.560442-
DOCK_PRE_RANK2.543725-
DOCK_PRE_RANK2.652883-
DOCK_PRIMARY_POSE_ID1891-
DOCK_PRIMARY_POSE_ID3216-
DOCK_PRIMARY_POSE_ID5930-
DOCK_PRIMARY_POSE_ID7308-
DOCK_PRIMARY_POSE_ID7964-
DOCK_PRIMARY_POSE_ID9324-
DOCK_PRIMARY_POSE_ID12073-
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_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR61;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR114;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:THR180;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO70;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG342;A:ASP243;A:ASP385;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PHE284;A:PRO340;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(Nc1nnc(SCc2ccccc2)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1-
DOCK_SCAFFOLDO=C1CC(C=Nc2nnc(SCc3ccccc3)s2)CN1c1ccc2c(c1)OCCO2-
DOCK_SCAFFOLDO=C1CC(C=Nc2nnc(SCc3ccccc3)s2)CN1c1ccc2c(c1)OCCO2-
DOCK_SCAFFOLDO=C(Nc1nnc(SCc2ccccc2)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1-
DOCK_SCAFFOLDO=C1CC(C=Nc2nnc(SCc3ccccc3)s2)CN1c1ccc2c(c1)OCCO2-
DOCK_SCAFFOLDO=C1CC(C=Nc2nnc(SCc3ccccc3)s2)CN1c1ccc2c(c1)OCCO2-
DOCK_SCAFFOLDO=C(Nc1nnc(SCc2ccccc2)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1-
DOCK_SCORE-27.394700-
DOCK_SCORE-36.760400-
DOCK_SCORE-32.840800-
DOCK_SCORE-28.282500-
DOCK_SCORE-31.322600-
DOCK_SCORE-27.635700-
DOCK_SCORE-20.996800-
DOCK_SCORE_INTER-27.436400-
DOCK_SCORE_INTER-28.725800-
DOCK_SCORE_INTER-28.138800-
DOCK_SCORE_INTER-29.836900-
DOCK_SCORE_INTER-27.696600-
DOCK_SCORE_INTER-24.383000-
DOCK_SCORE_INTER-21.528700-
DOCK_SCORE_INTER_KCAL-6.553074-
DOCK_SCORE_INTER_KCAL-6.861042-
DOCK_SCORE_INTER_KCAL-6.720840-
DOCK_SCORE_INTER_KCAL-7.126424-
DOCK_SCORE_INTER_KCAL-6.615222-
DOCK_SCORE_INTER_KCAL-5.823782-
DOCK_SCORE_INTER_KCAL-5.142044-
DOCK_SCORE_INTER_NORM-0.806953-
DOCK_SCORE_INTER_NORM-0.844876-
DOCK_SCORE_INTER_NORM-0.827611-
DOCK_SCORE_INTER_NORM-0.877557-
DOCK_SCORE_INTER_NORM-0.814606-
DOCK_SCORE_INTER_NORM-0.717146-
DOCK_SCORE_INTER_NORM-0.633197-
DOCK_SCORE_INTRA0.041714-
DOCK_SCORE_INTRA-8.034620-
DOCK_SCORE_INTRA-4.701980-
DOCK_SCORE_INTRA1.554390-
DOCK_SCORE_INTRA-3.729150-
DOCK_SCORE_INTRA-3.252710-
DOCK_SCORE_INTRA0.531920-
DOCK_SCORE_INTRA_KCAL0.009963-
DOCK_SCORE_INTRA_KCAL-1.919037-
DOCK_SCORE_INTRA_KCAL-1.123049-
DOCK_SCORE_INTRA_KCAL0.371260-
DOCK_SCORE_INTRA_KCAL-0.890693-
DOCK_SCORE_INTRA_KCAL-0.776897-
DOCK_SCORE_INTRA_KCAL0.127047-
DOCK_SCORE_INTRA_NORM0.001227-
DOCK_SCORE_INTRA_NORM-0.236312-
DOCK_SCORE_INTRA_NORM-0.138294-
DOCK_SCORE_INTRA_NORM0.045718-
DOCK_SCORE_INTRA_NORM-0.109681-
DOCK_SCORE_INTRA_NORM-0.095668-
DOCK_SCORE_INTRA_NORM0.015645-
DOCK_SCORE_KCAL-6.543115-
DOCK_SCORE_KCAL-8.780074-
DOCK_SCORE_KCAL-7.843894-
DOCK_SCORE_KCAL-6.755162-
DOCK_SCORE_KCAL-7.481278-
DOCK_SCORE_KCAL-6.600676-
DOCK_SCORE_KCAL-5.015002-
DOCK_SCORE_NORM-0.805726-
DOCK_SCORE_NORM-1.081190-
DOCK_SCORE_NORM-0.965905-
DOCK_SCORE_NORM-0.831839-
DOCK_SCORE_NORM-0.921252-
DOCK_SCORE_NORM-0.812814-
DOCK_SCORE_NORM-0.617552-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.103189-
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_NORM0.003035-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H18Cl2N4O4S2-
DOCK_SOURCE_FORMULAC22H18Cl2N4O4S2-
DOCK_SOURCE_FORMULAC22H18Cl2N4O4S2-
DOCK_SOURCE_FORMULAC22H18Cl2N4O4S2-
DOCK_SOURCE_FORMULAC22H18Cl2N4O4S2-
DOCK_SOURCE_FORMULAC22H18Cl2N4O4S2-
DOCK_SOURCE_FORMULAC22H18Cl2N4O4S2-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP4.900000-
DOCK_SOURCE_LOGP5.549500-
DOCK_SOURCE_LOGP5.549500-
DOCK_SOURCE_LOGP4.900000-
DOCK_SOURCE_LOGP5.549500-
DOCK_SOURCE_LOGP5.549500-
DOCK_SOURCE_LOGP4.900000-
DOCK_SOURCE_MW537.450000-
DOCK_SOURCE_MW537.450000-
DOCK_SOURCE_MW537.450000-
DOCK_SOURCE_MW537.450000-
DOCK_SOURCE_MW537.450000-
DOCK_SOURCE_MW537.450000-
DOCK_SOURCE_MW537.450000-
DOCK_SOURCE_NAMEZ28654534-
DOCK_SOURCE_NAMEZ28654534-
DOCK_SOURCE_NAMEZ28654534-
DOCK_SOURCE_NAMEZ28654534-
DOCK_SOURCE_NAMEZ28654534-
DOCK_SOURCE_NAMEZ28654534-
DOCK_SOURCE_NAMEZ28654534-
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_TPSA93.650000-
DOCK_SOURCE_TPSA97.140000-
DOCK_SOURCE_TPSA97.140000-
DOCK_SOURCE_TPSA93.650000-
DOCK_SOURCE_TPSA97.140000-
DOCK_SOURCE_TPSA97.140000-
DOCK_SOURCE_TPSA93.650000-
DOCK_STRAIN_DELTA15.878603-
DOCK_STRAIN_DELTA42.710922-
DOCK_STRAIN_DELTA51.075479-
DOCK_STRAIN_DELTA24.228240-
DOCK_STRAIN_DELTA57.003190-
DOCK_STRAIN_DELTA55.608860-
DOCK_STRAIN_DELTA20.346446-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT18-
EXACT_MASS536.0146524160001Da
FORMULAC22H18Cl2N4O4S2-
HBA8-
HBD1-
LOGP4.900000000000003-
MOL_WEIGHT537.4500000000003g/mol
QED_SCORE0.35326373576637116-
ROTATABLE_BONDS6-
TPSA93.65A^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
T09 T09 selection_import_t09 1
native pose available
 1.0457665464335761 -32.8408 16 0.76 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.6432215292813432 -27.6357 13 0.87 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.6783167256633456 -20.9968 10 0.77 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.744647409010315 -27.3947 14 0.70 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.770523939821317 -36.7604 11 0.65 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.8529260180878024 -28.2825 14 0.78 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.6636062690961384 -31.3226 11 0.69 - Best 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
512 1.0457665464335761 -0.827611 -32.8408 4 17 16 0.76 0.14 0.17 0.17 - no geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 51.1 Open pose
T14 — T14 1 poses · report selection_import_t14
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
516 2.6432215292813432 -0.717146 -27.6357 5 18 13 0.87 0.00 0.20 0.40 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 55.6 Open 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
552 2.6783167256633456 -0.633197 -20.9968 7 16 10 0.77 - - - - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 20.3 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
536 2.744647409010315 -0.806953 -27.3947 5 16 14 0.70 0.29 0.20 0.20 - no geometry warning; 12 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
506 2.770523939821317 -0.844876 -36.7604 7 12 11 0.65 0.43 0.50 0.60 - no geometry warning; 14 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 42.7 Open pose
T11 — T11 1 poses · report selection_import_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
534 2.8529260180878024 -0.877557 -28.2825 5 16 14 0.78 0.60 0.60 0.75 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 24.2 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
512 3.6636062690961384 -0.814606 -31.3226 10 14 11 0.69 0.50 0.40 0.40 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 57.0 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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