FAIRMol

Z31287542

ID 1929

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

SMILES: O=C1/C(=C\N/N=C(\O)[C@H]2COc3ccccc3O2)c2ccccc2C(=O)N1c1ccccc1Cl

Formula: C25H18ClN3O5 | MW: 475.8880000000002

LogP: 4.169000000000002 | TPSA: 100.46000000000001

HBA/HBD: 6/2 | RotB: 4

InChIKey: OMSUOGHKOWWGHU-DAKPFUFHSA-N

Recognized patterns

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

Bio motif

Acrylamide Catechol Michael acceptor N-Methyl amide ×4 Aza-Michael acceptor H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×3 Ionizable base Michael acceptor (extended) Metal chelator ×3 P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Tertiary amine Lactam ×2 Chlorine Aryl ether ×2 Imide Enone Imine Ether ×2 Alkene

Ring system

Benzene ×3 Benzodioxane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.859070-
DOCK_BASE_INTER_RANK-0.737126-
DOCK_BASE_INTER_RANK-0.748134-
DOCK_BASE_INTER_RANK-0.729279-
DOCK_BASE_INTER_RANK-0.656537-
DOCK_BASE_INTER_RANK-0.944570-
DOCK_BASE_INTER_RANK-0.774059-
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_COUNT26.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT25.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK3.368114-
DOCK_FINAL_RANK3.452654-
DOCK_FINAL_RANK3.155644-
DOCK_FINAL_RANK4.097305-
DOCK_FINAL_RANK1.657628-
DOCK_FINAL_RANK2.392664-
DOCK_FINAL_RANK5.624929-
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:ALA2841-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:SER761-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR4081-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS611-
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:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.664181-
DOCK_MAX_CLASH_OVERLAP0.664144-
DOCK_MAX_CLASH_OVERLAP0.664682-
DOCK_MAX_CLASH_OVERLAP0.664614-
DOCK_MAX_CLASH_OVERLAP0.664651-
DOCK_MAX_CLASH_OVERLAP0.664666-
DOCK_MAX_CLASH_OVERLAP0.664611-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.326836-
DOCK_PRE_RANK3.411004-
DOCK_PRE_RANK3.110352-
DOCK_PRE_RANK4.044001-
DOCK_PRE_RANK1.588648-
DOCK_PRE_RANK2.342827-
DOCK_PRE_RANK5.557473-
DOCK_PRIMARY_POSE_ID2569-
DOCK_PRIMARY_POSE_ID7313-
DOCK_PRIMARY_POSE_ID10056-
DOCK_PRIMARY_POSE_ID10726-
DOCK_PRIMARY_POSE_ID11395-
DOCK_PRIMARY_POSE_ID12713-
DOCK_PRIMARY_POSE_ID13409-
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_t04-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL237;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA244;B:ALA77;B:ARG74;B:ASN245;B:ASP71;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:SER76;B:TRP81;B:TYR408;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:ILE199;A:ILE285;A:LEU227;A:LEU332;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374;A:TYR221;A:VAL362-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C1C(=CNN=CC2COc3ccccc3O2)c2ccccc2C(=O)N1c1ccccc1-
DOCK_SCAFFOLDO=C1C(=CNN=CC2COc3ccccc3O2)c2ccccc2C(=O)N1c1ccccc1-
DOCK_SCAFFOLDO=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1-
DOCK_SCAFFOLDO=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1-
DOCK_SCAFFOLDO=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1-
DOCK_SCAFFOLDO=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1-
DOCK_SCAFFOLDO=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1-
DOCK_SCORE-28.691000-
DOCK_SCORE-23.024100-
DOCK_SCORE-25.011100-
DOCK_SCORE-25.630400-
DOCK_SCORE-23.089000-
DOCK_SCORE-33.992900-
DOCK_SCORE-26.358800-
DOCK_SCORE_INTER-29.208400-
DOCK_SCORE_INTER-25.062300-
DOCK_SCORE_INTER-25.436600-
DOCK_SCORE_INTER-24.795500-
DOCK_SCORE_INTER-22.322300-
DOCK_SCORE_INTER-32.115400-
DOCK_SCORE_INTER-26.318000-
DOCK_SCORE_INTER_KCAL-6.976310-
DOCK_SCORE_INTER_KCAL-5.986030-
DOCK_SCORE_INTER_KCAL-6.075430-
DOCK_SCORE_INTER_KCAL-5.922306-
DOCK_SCORE_INTER_KCAL-5.331592-
DOCK_SCORE_INTER_KCAL-7.670635-
DOCK_SCORE_INTER_KCAL-6.285949-
DOCK_SCORE_INTER_NORM-0.859070-
DOCK_SCORE_INTER_NORM-0.737126-
DOCK_SCORE_INTER_NORM-0.748134-
DOCK_SCORE_INTER_NORM-0.729279-
DOCK_SCORE_INTER_NORM-0.656537-
DOCK_SCORE_INTER_NORM-0.944570-
DOCK_SCORE_INTER_NORM-0.774059-
DOCK_SCORE_INTRA0.517360-
DOCK_SCORE_INTRA2.038180-
DOCK_SCORE_INTRA0.425492-
DOCK_SCORE_INTRA-0.834934-
DOCK_SCORE_INTRA-0.766765-
DOCK_SCORE_INTRA-1.877520-
DOCK_SCORE_INTRA-0.040773-
DOCK_SCORE_INTRA_KCAL0.123569-
DOCK_SCORE_INTRA_KCAL0.486811-
DOCK_SCORE_INTRA_KCAL0.101627-
DOCK_SCORE_INTRA_KCAL-0.199421-
DOCK_SCORE_INTRA_KCAL-0.183139-
DOCK_SCORE_INTRA_KCAL-0.448438-
DOCK_SCORE_INTRA_KCAL-0.009738-
DOCK_SCORE_INTRA_NORM0.015217-
DOCK_SCORE_INTRA_NORM0.059946-
DOCK_SCORE_INTRA_NORM0.012514-
DOCK_SCORE_INTRA_NORM-0.024557-
DOCK_SCORE_INTRA_NORM-0.022552-
DOCK_SCORE_INTRA_NORM-0.055221-
DOCK_SCORE_INTRA_NORM-0.001199-
DOCK_SCORE_KCAL-6.852731-
DOCK_SCORE_KCAL-5.499214-
DOCK_SCORE_KCAL-5.973801-
DOCK_SCORE_KCAL-6.121719-
DOCK_SCORE_KCAL-5.514715-
DOCK_SCORE_KCAL-8.119068-
DOCK_SCORE_KCAL-6.295694-
DOCK_SCORE_NORM-0.843854-
DOCK_SCORE_NORM-0.677180-
DOCK_SCORE_NORM-0.735620-
DOCK_SCORE_NORM-0.753836-
DOCK_SCORE_NORM-0.679089-
DOCK_SCORE_NORM-0.999791-
DOCK_SCORE_NORM-0.775259-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H18ClN3O5-
DOCK_SOURCE_FORMULAC25H18ClN3O5-
DOCK_SOURCE_FORMULAC25H18ClN3O5-
DOCK_SOURCE_FORMULAC25H18ClN3O5-
DOCK_SOURCE_FORMULAC25H18ClN3O5-
DOCK_SOURCE_FORMULAC25H18ClN3O5-
DOCK_SOURCE_FORMULAC25H18ClN3O5-
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_LOGP4.169000-
DOCK_SOURCE_LOGP4.169000-
DOCK_SOURCE_LOGP3.328700-
DOCK_SOURCE_LOGP3.328700-
DOCK_SOURCE_LOGP3.328700-
DOCK_SOURCE_LOGP3.328700-
DOCK_SOURCE_LOGP3.328700-
DOCK_SOURCE_MW475.888000-
DOCK_SOURCE_MW475.888000-
DOCK_SOURCE_MW475.888000-
DOCK_SOURCE_MW475.888000-
DOCK_SOURCE_MW475.888000-
DOCK_SOURCE_MW475.888000-
DOCK_SOURCE_MW475.888000-
DOCK_SOURCE_NAMEZ31287542-
DOCK_SOURCE_NAMEZ31287542-
DOCK_SOURCE_NAMEZ31287542-
DOCK_SOURCE_NAMEZ31287542-
DOCK_SOURCE_NAMEZ31287542-
DOCK_SOURCE_NAMEZ31287542-
DOCK_SOURCE_NAMEZ31287542-
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_TPSA100.460000-
DOCK_SOURCE_TPSA100.460000-
DOCK_SOURCE_TPSA96.970000-
DOCK_SOURCE_TPSA96.970000-
DOCK_SOURCE_TPSA96.970000-
DOCK_SOURCE_TPSA96.970000-
DOCK_SOURCE_TPSA96.970000-
DOCK_STRAIN_DELTA30.279593-
DOCK_STRAIN_DELTA30.481755-
DOCK_STRAIN_DELTA32.405681-
DOCK_STRAIN_DELTA36.369079-
DOCK_STRAIN_DELTA43.394378-
DOCK_STRAIN_DELTA34.693959-
DOCK_STRAIN_DELTA42.742483-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT17-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS475.09349835599994Da
FORMULAC25H18ClN3O5-
HBA6-
HBD2-
LOGP4.169000000000002-
MOL_WEIGHT475.8880000000002g/mol
QED_SCORE0.1930305032417551-
ROTATABLE_BONDS4-
TPSA100.46000000000001A^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
T17 T17 selection_import_t17 1
native pose available
 1.6576278380815919 -23.089 7 0.58 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.392663923194533 -33.9929 7 0.26 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.1556443484883 -25.0111 7 0.54 - Best pose
T04 T04 selection_import_t04 1
native pose available
 3.3681136230714483 -28.691 11 0.58 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.4526540395330247 -23.0241 14 0.78 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.097305358856439 -25.6304 5 0.42 - Best pose
T20 T20 selection_import_t20 1
native pose available
 5.624928820907552 -26.3588 6 0.75 - Best 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
552 1.6576278380815919 -0.656537 -23.089 1 20 7 0.58 0.00 0.00 0.00 - no geometry warning; 19 clashes; 1 protein contact clash; high strain Δ 43.4 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
512 2.392663923194533 -0.94457 -33.9929 6 19 7 0.26 0.08 0.20 0.25 - no geometry warning; 25 clashes; 4 protein contact clashes; high strain Δ 34.7 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
570 3.1556443484883 -0.748134 -25.0111 5 15 7 0.54 - - - - no geometry warning; 18 clashes; 1 protein clash; high strain Δ 32.4 Open 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
536 3.3681136230714483 -0.85907 -28.691 2 12 11 0.58 0.17 0.20 0.20 - no geometry warning; 26 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 30.3 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
539 3.4526540395330247 -0.737126 -23.0241 7 14 14 0.78 0.40 0.40 0.75 - no geometry warning; 21 clashes; 1 protein clash; high strain Δ 30.5 Open pose
T16 — T16 1 poses · report selection_import_t16
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
561 4.097305358856439 -0.729279 -25.6304 3 12 5 0.42 - - - - no geometry warning; 21 clashes; 2 protein clashes; high strain Δ 36.4 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
530 5.624928820907552 -0.774059 -26.3588 6 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 20 clashes; 3 protein clashes; high strain Δ 42.7 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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