FAIRMol

Z19577747

ID 344

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

SMILES: COc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc3c2=O)cc1OC

Formula: C24H22N4O6S2 | MW: 526.5960000000002

LogP: 2.7811000000000003 | TPSA: 142.61

HBA/HBD: 8/2 | RotB: 8

InChIKey: KILQWQSFEDJZPN-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×6 H-bond donor ×2 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide Aryl ether ×2 Sulfide Ether ×2

Ring system

Benzene ×3 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.721884-
DOCK_BASE_INTER_RANK-0.704219-
DOCK_BASE_INTER_RANK-0.668868-
DOCK_BASE_INTER_RANK-0.821644-
DOCK_BASE_INTER_RANK-0.599996-
DOCK_BASE_INTER_RANK-0.543323-
DOCK_BASE_INTER_RANK-0.741890-
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_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.066586-
DOCK_FINAL_RANK5.245348-
DOCK_FINAL_RANK1.594334-
DOCK_FINAL_RANK4.129283-
DOCK_FINAL_RANK3.777103-
DOCK_FINAL_RANK4.471146-
DOCK_FINAL_RANK5.431687-
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:ALA3651-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN221-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU261-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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_OVERLAP0.614492-
DOCK_MAX_CLASH_OVERLAP0.614529-
DOCK_MAX_CLASH_OVERLAP0.614496-
DOCK_MAX_CLASH_OVERLAP0.614439-
DOCK_MAX_CLASH_OVERLAP0.614444-
DOCK_MAX_CLASH_OVERLAP0.617245-
DOCK_MAX_CLASH_OVERLAP0.626040-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.005536-
DOCK_PRE_RANK5.171006-
DOCK_PRE_RANK1.505554-
DOCK_PRE_RANK4.070459-
DOCK_PRE_RANK3.704571-
DOCK_PRE_RANK4.386627-
DOCK_PRE_RANK5.381362-
DOCK_PRIMARY_POSE_ID478-
DOCK_PRIMARY_POSE_ID6478-
DOCK_PRIMARY_POSE_ID7166-
DOCK_PRIMARY_POSE_ID11298-
DOCK_PRIMARY_POSE_ID11955-
DOCK_PRIMARY_POSE_ID13297-
DOCK_PRIMARY_POSE_ID13983-
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_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE51;A:PHE74;A:PRO223;A:PRO70;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA365;A:ARG228;A:ARG361;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:HIS359;A:ILE378;A:LEU227;A:LEU332;A:LEU334;A:LEU377;A:PHE198;A:PHE230;A:SER364;A:THR360;A:TYR221;A:VAL362;A:VAL366-
DOCK_RESIDUE_CONTACTSA:ASN22;A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:LEU26;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccccc1-
DOCK_SCORE-21.660200-
DOCK_SCORE-17.913400-
DOCK_SCORE-16.337100-
DOCK_SCORE-22.401500-
DOCK_SCORE-16.155900-
DOCK_SCORE-10.346100-
DOCK_SCORE-20.937600-
DOCK_SCORE_INTER-25.987800-
DOCK_SCORE_INTER-25.351900-
DOCK_SCORE_INTER-24.079200-
DOCK_SCORE_INTER-29.579200-
DOCK_SCORE_INTER-21.599800-
DOCK_SCORE_INTER-19.559600-
DOCK_SCORE_INTER-26.708000-
DOCK_SCORE_INTER_KCAL-6.207082-
DOCK_SCORE_INTER_KCAL-6.055200-
DOCK_SCORE_INTER_KCAL-5.751221-
DOCK_SCORE_INTER_KCAL-7.064874-
DOCK_SCORE_INTER_KCAL-5.159026-
DOCK_SCORE_INTER_KCAL-4.671732-
DOCK_SCORE_INTER_KCAL-6.379099-
DOCK_SCORE_INTER_NORM-0.721884-
DOCK_SCORE_INTER_NORM-0.704219-
DOCK_SCORE_INTER_NORM-0.668868-
DOCK_SCORE_INTER_NORM-0.821644-
DOCK_SCORE_INTER_NORM-0.599996-
DOCK_SCORE_INTER_NORM-0.543323-
DOCK_SCORE_INTER_NORM-0.741890-
DOCK_SCORE_INTRA4.327580-
DOCK_SCORE_INTRA7.438430-
DOCK_SCORE_INTRA7.742110-
DOCK_SCORE_INTRA7.177720-
DOCK_SCORE_INTRA5.443980-
DOCK_SCORE_INTRA9.213520-
DOCK_SCORE_INTRA5.770390-
DOCK_SCORE_INTRA_KCAL1.033625-
DOCK_SCORE_INTRA_KCAL1.776639-
DOCK_SCORE_INTRA_KCAL1.849172-
DOCK_SCORE_INTRA_KCAL1.714370-
DOCK_SCORE_INTRA_KCAL1.300273-
DOCK_SCORE_INTRA_KCAL2.200612-
DOCK_SCORE_INTRA_KCAL1.378235-
DOCK_SCORE_INTRA_NORM0.120211-
DOCK_SCORE_INTRA_NORM0.206623-
DOCK_SCORE_INTRA_NORM0.215059-
DOCK_SCORE_INTRA_NORM0.199381-
DOCK_SCORE_INTRA_NORM0.151222-
DOCK_SCORE_INTRA_NORM0.255931-
DOCK_SCORE_INTRA_NORM0.160289-
DOCK_SCORE_KCAL-5.173452-
DOCK_SCORE_KCAL-4.278544-
DOCK_SCORE_KCAL-3.902051-
DOCK_SCORE_KCAL-5.350509-
DOCK_SCORE_KCAL-3.858772-
DOCK_SCORE_KCAL-2.471125-
DOCK_SCORE_KCAL-5.000862-
DOCK_SCORE_NORM-0.601674-
DOCK_SCORE_NORM-0.497596-
DOCK_SCORE_NORM-0.453809-
DOCK_SCORE_NORM-0.622263-
DOCK_SCORE_NORM-0.448774-
DOCK_SCORE_NORM-0.287392-
DOCK_SCORE_NORM-0.581601-
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_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H22N4O6S2-
DOCK_SOURCE_FORMULAC24H22N4O6S2-
DOCK_SOURCE_FORMULAC24H22N4O6S2-
DOCK_SOURCE_FORMULAC24H22N4O6S2-
DOCK_SOURCE_FORMULAC24H22N4O6S2-
DOCK_SOURCE_FORMULAC24H22N4O6S2-
DOCK_SOURCE_FORMULAC24H22N4O6S2-
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_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_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP2.781100-
DOCK_SOURCE_LOGP2.781100-
DOCK_SOURCE_LOGP2.781100-
DOCK_SOURCE_LOGP2.781100-
DOCK_SOURCE_LOGP2.781100-
DOCK_SOURCE_LOGP2.781100-
DOCK_SOURCE_LOGP2.781100-
DOCK_SOURCE_MW526.596000-
DOCK_SOURCE_MW526.596000-
DOCK_SOURCE_MW526.596000-
DOCK_SOURCE_MW526.596000-
DOCK_SOURCE_MW526.596000-
DOCK_SOURCE_MW526.596000-
DOCK_SOURCE_MW526.596000-
DOCK_SOURCE_NAMEZ19577747-
DOCK_SOURCE_NAMEZ19577747-
DOCK_SOURCE_NAMEZ19577747-
DOCK_SOURCE_NAMEZ19577747-
DOCK_SOURCE_NAMEZ19577747-
DOCK_SOURCE_NAMEZ19577747-
DOCK_SOURCE_NAMEZ19577747-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA142.610000-
DOCK_SOURCE_TPSA142.610000-
DOCK_SOURCE_TPSA142.610000-
DOCK_SOURCE_TPSA142.610000-
DOCK_SOURCE_TPSA142.610000-
DOCK_SOURCE_TPSA142.610000-
DOCK_SOURCE_TPSA142.610000-
DOCK_STRAIN_DELTA39.936726-
DOCK_STRAIN_DELTA45.646709-
DOCK_STRAIN_DELTA51.462288-
DOCK_STRAIN_DELTA38.932929-
DOCK_STRAIN_DELTA44.893442-
DOCK_STRAIN_DELTA49.778130-
DOCK_STRAIN_DELTA34.932654-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS526.0980764239999Da
FORMULAC24H22N4O6S2-
HBA8-
HBD2-
LOGP2.7811000000000003-
MOL_WEIGHT526.5960000000002g/mol
QED_SCORE0.263599847672049-
ROTATABLE_BONDS8-
TPSA142.61A^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
T11 T11 selection_import_t11 1
native pose available
 1.5943336334549723 -16.3371 17 0.94 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.0665859748005864 -21.6602 16 0.76 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.777103133594153 -16.1559 7 0.54 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.129282538810108 -22.4015 9 0.75 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.471146180115871 -10.3461 8 1.00 - Best pose
T10 T10 selection_import_t10 1
native pose available
 5.245347832457755 -17.9134 15 0.88 - Best pose
T21 T21 selection_import_t21 1
native pose available
 5.431686532461885 -20.9376 13 0.93 - Best 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
392 1.5943336334549723 -0.668868 -16.3371 3 19 17 0.94 0.20 0.20 0.25 - no geometry warning; 18 clashes; 2 protein contact clashes; high strain Δ 51.5 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
478 2.0665859748005864 -0.721884 -21.6602 8 20 16 0.76 0.20 0.40 0.40 - no geometry warning; 18 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 39.9 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
434 3.777103133594153 -0.599996 -16.1559 6 15 7 0.54 - - - - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 44.9 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
455 4.129282538810108 -0.821644 -22.4015 8 21 9 0.75 0.00 0.00 0.00 - no geometry warning; 19 clashes; 1 protein clash; high strain Δ 38.9 Open pose
T20 — T20 1 poses · report selection_import_t20
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
418 4.471146180115871 -0.543323 -10.3461 5 10 8 1.00 0.50 1.00 1.00 - no geometry warning; 19 clashes; 2 protein clashes; high strain Δ 49.8 Open pose
T10 — T10 1 poses · report selection_import_t10
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
382 5.245347832457755 -0.704219 -17.9134 15 16 15 0.88 0.62 0.73 0.73 - no geometry warning; 16 clashes; 2 protein clashes; high strain Δ 45.6 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
425 5.431686532461885 -0.74189 -20.9376 10 16 13 0.93 0.58 0.78 0.75 - no geometry warning; 21 clashes; 3 protein clashes; high strain Δ 34.9 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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