FAIRMol

Z754931262

ID 2847

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

SMILES: O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12

Formula: C28H27NO4S | MW: 473.5940000000004

LogP: 6.075200000000006 | TPSA: 70.0

HBA/HBD: 6/2 | RotB: 7

InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×3 P-gp efflux flag

Functional group

Carbonyl Ketone Phenol ×2 Tertiary amine Aryl ether Ether

Ring system

Benzene ×3 Thiophene Benzothiophene Pipecolinyl ring

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.828649-
DOCK_BASE_INTER_RANK-0.711940-
DOCK_BASE_INTER_RANK-0.650692-
DOCK_BASE_INTER_RANK-0.912231-
DOCK_BASE_INTER_RANK-0.849366-
DOCK_BASE_INTER_RANK-0.740743-
DOCK_BASE_INTER_RANK-0.933108-
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_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.462046-
DOCK_FINAL_RANK1.405959-
DOCK_FINAL_RANK1.643554-
DOCK_FINAL_RANK3.584130-
DOCK_FINAL_RANK1.600220-
DOCK_FINAL_RANK1.301918-
DOCK_FINAL_RANK3.099232-
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:ALA1111-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN3271-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3281-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS2241-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3921-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
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_OVERLAP0.698218-
DOCK_MAX_CLASH_OVERLAP0.629224-
DOCK_MAX_CLASH_OVERLAP0.629221-
DOCK_MAX_CLASH_OVERLAP0.629292-
DOCK_MAX_CLASH_OVERLAP0.629213-
DOCK_MAX_CLASH_OVERLAP0.629245-
DOCK_MAX_CLASH_OVERLAP0.629252-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.542334-
DOCK_PRE_RANK3.054883-
DOCK_PRE_RANK1.622304-
DOCK_PRE_RANK2.439025-
DOCK_PRE_RANK1.277122-
DOCK_PRE_RANK3.560152-
DOCK_PRE_RANK1.376962-
DOCK_PRIMARY_POSE_ID14112-
DOCK_PRIMARY_POSE_ID7980-
DOCK_PRIMARY_POSE_ID8665-
DOCK_PRIMARY_POSE_ID12084-
DOCK_PRIMARY_POSE_ID9344-
DOCK_PRIMARY_POSE_ID4582-
DOCK_PRIMARY_POSE_ID10070-
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_t21-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t13-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY215;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLN166;A:LEU208;A:LEU209;A:LYS220;A:LYS224;A:MET163;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:PHE383;A:SER282;A:THR241-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY13;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASN327;A:ASP332;A:ASP88;A:CYS328;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:PHE238;A:PRO113;A:PRO275;A:SER200;A:TYR278;A:TYR331;A:TYR389;A:VAL392-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccccc2)sc2ccccc12-
DOCK_SCAFFOLDO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccccc2)sc2ccccc12-
DOCK_SCAFFOLDO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccccc2)sc2ccccc12-
DOCK_SCAFFOLDO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccccc2)sc2ccccc12-
DOCK_SCAFFOLDO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccccc2)sc2ccccc12-
DOCK_SCAFFOLDO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccccc2)sc2ccccc12-
DOCK_SCAFFOLDO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccccc2)sc2ccccc12-
DOCK_SCORE-26.699300-
DOCK_SCORE-24.119300-
DOCK_SCORE-22.681600-
DOCK_SCORE-31.030100-
DOCK_SCORE-24.128700-
DOCK_SCORE-10.885000-
DOCK_SCORE-27.382800-
DOCK_SCORE_INTER-28.174100-
DOCK_SCORE_INTER-31.725700-
DOCK_SCORE_INTER-31.015900-
DOCK_SCORE_INTER-24.206000-
DOCK_SCORE_INTER-25.185300-
DOCK_SCORE_INTER-22.123500-
DOCK_SCORE_INTER-28.878500-
DOCK_SCORE_INTER_KCAL-6.897514-
DOCK_SCORE_INTER_KCAL-5.284109-
DOCK_SCORE_INTER_KCAL-7.408024-
DOCK_SCORE_INTER_KCAL-5.781506-
DOCK_SCORE_INTER_KCAL-7.577557-
DOCK_SCORE_INTER_KCAL-6.729271-
DOCK_SCORE_INTER_KCAL-6.015408-
DOCK_SCORE_INTER_NORM-0.912231-
DOCK_SCORE_INTER_NORM-0.650692-
DOCK_SCORE_INTER_NORM-0.711940-
DOCK_SCORE_INTER_NORM-0.828649-
DOCK_SCORE_INTER_NORM-0.933108-
DOCK_SCORE_INTER_NORM-0.849366-
DOCK_SCORE_INTER_NORM-0.740743-
DOCK_SCORE_INTRA4.054820-
DOCK_SCORE_INTRA5.026360-
DOCK_SCORE_INTRA11.238600-
DOCK_SCORE_INTRA3.633030-
DOCK_SCORE_INTRA2.503680-
DOCK_SCORE_INTRA0.077272-
DOCK_SCORE_INTRA-2.151640-
DOCK_SCORE_INTRA_KCAL0.867735-
DOCK_SCORE_INTRA_KCAL0.968478-
DOCK_SCORE_INTRA_KCAL-0.513911-
DOCK_SCORE_INTRA_KCAL2.684295-
DOCK_SCORE_INTRA_KCAL0.597994-
DOCK_SCORE_INTRA_KCAL0.018456-
DOCK_SCORE_INTRA_KCAL1.200526-
DOCK_SCORE_INTRA_NORM0.147834-
DOCK_SCORE_INTRA_NORM0.330546-
DOCK_SCORE_INTRA_NORM0.002273-
DOCK_SCORE_INTRA_NORM-0.063284-
DOCK_SCORE_INTRA_NORM0.073638-
DOCK_SCORE_INTRA_NORM0.106854-
DOCK_SCORE_INTRA_NORM0.119259-
DOCK_SCORE_KCAL-6.377021-
DOCK_SCORE_KCAL-5.763043-
DOCK_SCORE_KCAL-6.540272-
DOCK_SCORE_KCAL-5.760798-
DOCK_SCORE_KCAL-5.417409-
DOCK_SCORE_KCAL-7.411415-
DOCK_SCORE_KCAL-2.599839-
DOCK_SCORE_NORM-0.667105-
DOCK_SCORE_NORM-0.805378-
DOCK_SCORE_NORM-0.912650-
DOCK_SCORE_NORM-0.709668-
DOCK_SCORE_NORM-0.709390-
DOCK_SCORE_NORM-0.785274-
DOCK_SCORE_NORM-0.320147-
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_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC28H27NO4S-
DOCK_SOURCE_FORMULAC28H27NO4S-
DOCK_SOURCE_FORMULAC28H27NO4S-
DOCK_SOURCE_FORMULAC28H27NO4S-
DOCK_SOURCE_FORMULAC28H27NO4S-
DOCK_SOURCE_FORMULAC28H27NO4S-
DOCK_SOURCE_FORMULAC28H27NO4S-
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_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_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_LOGP6.075200-
DOCK_SOURCE_LOGP6.075200-
DOCK_SOURCE_LOGP6.075200-
DOCK_SOURCE_LOGP6.075200-
DOCK_SOURCE_LOGP6.075200-
DOCK_SOURCE_LOGP6.075200-
DOCK_SOURCE_LOGP6.075200-
DOCK_SOURCE_MW473.594000-
DOCK_SOURCE_MW473.594000-
DOCK_SOURCE_MW473.594000-
DOCK_SOURCE_MW473.594000-
DOCK_SOURCE_MW473.594000-
DOCK_SOURCE_MW473.594000-
DOCK_SOURCE_MW473.594000-
DOCK_SOURCE_NAMEZ754931262-
DOCK_SOURCE_NAMEZ754931262-
DOCK_SOURCE_NAMEZ754931262-
DOCK_SOURCE_NAMEZ754931262-
DOCK_SOURCE_NAMEZ754931262-
DOCK_SOURCE_NAMEZ754931262-
DOCK_SOURCE_NAMEZ754931262-
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_TPSA70.000000-
DOCK_SOURCE_TPSA70.000000-
DOCK_SOURCE_TPSA70.000000-
DOCK_SOURCE_TPSA70.000000-
DOCK_SOURCE_TPSA70.000000-
DOCK_SOURCE_TPSA70.000000-
DOCK_SOURCE_TPSA70.000000-
DOCK_STRAIN_DELTA19.867816-
DOCK_STRAIN_DELTA38.504975-
DOCK_STRAIN_DELTA22.876021-
DOCK_STRAIN_DELTA18.486597-
DOCK_STRAIN_DELTA19.240699-
DOCK_STRAIN_DELTA31.915889-
DOCK_STRAIN_DELTA17.027786-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT21-
DOCK_TARGETT18-
DOCK_TARGETT13-
DOCK_TARGETT07-
DOCK_TARGETT12-
DOCK_TARGETT15-
DOCK_TARGETT14-
EXACT_MASS473.166079344Da
FORMULAC28H27NO4S-
HBA6-
HBD2-
LOGP6.075200000000006-
MOL_WEIGHT473.5940000000004g/mol
QED_SCORE0.3186643298109015-
ROTATABLE_BONDS7-
TPSA70.0A^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
T12 T12 selection_import_t12 1
native pose available
 1.3019179740781732 -24.1193 13 0.81 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.40595907516357 -27.3828 13 0.68 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.6002195039777414 -10.885 9 0.69 - Best pose
T21 T21 selection_import_t21 1
native pose available
 1.6435544364136543 -31.0301 13 0.93 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.4620461084689143 -24.1287 8 0.53 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.099231967304664 -26.6993 18 0.95 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.58412983585218 -22.6816 10 0.77 - Best 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
528 1.3019179740781732 -0.828649 -24.1193 9 17 13 0.81 0.33 0.30 0.30 - no geometry warning; 14 clashes; 3 protein contact clashes 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
519 1.40595907516357 -0.912231 -27.3828 5 20 13 0.68 0.50 0.40 0.40 - no geometry warning; 15 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.9 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
563 1.6002195039777414 -0.650692 -10.885 3 12 9 0.69 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 38.5 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
554 1.6435544364136543 -0.849366 -31.0301 9 15 13 0.93 0.42 0.44 0.50 - no geometry warning; 16 clashes; 4 protein contact clashes 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
536 2.4620461084689143 -0.71194 -24.1287 5 13 8 0.53 0.00 0.20 0.20 - no geometry warning; 15 clashes; 1 protein clash 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
535 3.099231967304664 -0.933108 -26.6993 6 24 18 0.95 0.33 0.43 0.43 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 31.9 Open pose
T15 — T15 1 poses · report selection_import_t15
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
584 3.58412983585218 -0.740743 -22.6816 4 16 10 0.77 - - - - no geometry warning; 14 clashes; 2 protein clashes 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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