FAIRMol

MK219

ID 2490

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@](C)(Cc1cn(CCCc3ccc(O)c(O)c3)nn1)O2

Formula: C25H31N3O4 | MW: 437.5400000000002

LogP: 4.279360000000004 | TPSA: 100.63000000000001

HBA/HBD: 6/3 | RotB: 6

InChIKey: YTRKCLGAKYJYJE-RUZDIDTESA-N

Recognized patterns

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

Bio motif

Catechol Hydroquinone H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3 Aryl ether Ether

Ring system

Benzene ×2 Chromane Chromene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.775134-
DOCK_BASE_INTER_RANK-0.840741-
DOCK_BASE_INTER_RANK-1.025230-
DOCK_BASE_INTER_RANK-0.919734-
DOCK_BASE_INTER_RANK-0.760916-
DOCK_BASE_INTER_RANK-0.671287-
DOCK_BASE_INTER_RANK-0.655457-
DOCK_BASE_INTER_RANK-0.939527-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.108235-
DOCK_FINAL_RANK2.459906-
DOCK_FINAL_RANK3.489515-
DOCK_FINAL_RANK4.017419-
DOCK_FINAL_RANK5.707984-
DOCK_FINAL_RANK2.816673-
DOCK_FINAL_RANK3.549715-
DOCK_FINAL_RANK3.235362-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1381-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR511-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASN911-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET751-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TRP921-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.610148-
DOCK_MAX_CLASH_OVERLAP0.610183-
DOCK_MAX_CLASH_OVERLAP0.610139-
DOCK_MAX_CLASH_OVERLAP0.641604-
DOCK_MAX_CLASH_OVERLAP0.610170-
DOCK_MAX_CLASH_OVERLAP0.610224-
DOCK_MAX_CLASH_OVERLAP0.610180-
DOCK_MAX_CLASH_OVERLAP0.610225-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.080443-
DOCK_PRE_RANK2.421508-
DOCK_PRE_RANK3.457888-
DOCK_PRE_RANK3.989029-
DOCK_PRE_RANK5.678008-
DOCK_PRE_RANK2.793632-
DOCK_PRE_RANK3.522994-
DOCK_PRE_RANK3.205339-
DOCK_PRIMARY_POSE_ID3646-
DOCK_PRIMARY_POSE_ID5666-
DOCK_PRIMARY_POSE_ID7689-
DOCK_PRIMARY_POSE_ID8340-
DOCK_PRIMARY_POSE_ID9879-
DOCK_PRIMARY_POSE_ID11810-
DOCK_PRIMARY_POSE_ID13199-
DOCK_PRIMARY_POSE_ID13847-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLU138;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PRO113;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN245;B:ASN91;B:ASP71;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TRP92;B:TYR210-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:THR51;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(CCCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCORE-20.439700-
DOCK_SCORE-20.296000-
DOCK_SCORE-24.545200-
DOCK_SCORE-21.962800-
DOCK_SCORE-19.721300-
DOCK_SCORE-17.916300-
DOCK_SCORE-19.122700-
DOCK_SCORE-26.208600-
DOCK_SCORE_INTER-24.804300-
DOCK_SCORE_INTER-26.903700-
DOCK_SCORE_INTER-32.807500-
DOCK_SCORE_INTER-29.431500-
DOCK_SCORE_INTER-24.349300-
DOCK_SCORE_INTER-21.481200-
DOCK_SCORE_INTER-20.974600-
DOCK_SCORE_INTER-30.064900-
DOCK_SCORE_INTER_KCAL-5.924408-
DOCK_SCORE_INTER_KCAL-6.425841-
DOCK_SCORE_INTER_KCAL-7.835940-
DOCK_SCORE_INTER_KCAL-7.029596-
DOCK_SCORE_INTER_KCAL-5.815733-
DOCK_SCORE_INTER_KCAL-5.130699-
DOCK_SCORE_INTER_KCAL-5.009699-
DOCK_SCORE_INTER_KCAL-7.180881-
DOCK_SCORE_INTER_NORM-0.775134-
DOCK_SCORE_INTER_NORM-0.840741-
DOCK_SCORE_INTER_NORM-1.025230-
DOCK_SCORE_INTER_NORM-0.919734-
DOCK_SCORE_INTER_NORM-0.760916-
DOCK_SCORE_INTER_NORM-0.671287-
DOCK_SCORE_INTER_NORM-0.655457-
DOCK_SCORE_INTER_NORM-0.939527-
DOCK_SCORE_INTRA3.666450-
DOCK_SCORE_INTRA6.607710-
DOCK_SCORE_INTRA8.259140-
DOCK_SCORE_INTRA7.468670-
DOCK_SCORE_INTRA4.628050-
DOCK_SCORE_INTRA3.564920-
DOCK_SCORE_INTRA1.851880-
DOCK_SCORE_INTRA3.856300-
DOCK_SCORE_INTRA_KCAL0.875717-
DOCK_SCORE_INTRA_KCAL1.578225-
DOCK_SCORE_INTRA_KCAL1.972663-
DOCK_SCORE_INTRA_KCAL1.783862-
DOCK_SCORE_INTRA_KCAL1.105391-
DOCK_SCORE_INTRA_KCAL0.851467-
DOCK_SCORE_INTRA_KCAL0.442314-
DOCK_SCORE_INTRA_KCAL0.921062-
DOCK_SCORE_INTRA_NORM0.114577-
DOCK_SCORE_INTRA_NORM0.206491-
DOCK_SCORE_INTRA_NORM0.258098-
DOCK_SCORE_INTRA_NORM0.233396-
DOCK_SCORE_INTRA_NORM0.144626-
DOCK_SCORE_INTRA_NORM0.111404-
DOCK_SCORE_INTRA_NORM0.057871-
DOCK_SCORE_INTRA_NORM0.120509-
DOCK_SCORE_KCAL-4.881941-
DOCK_SCORE_KCAL-4.847618-
DOCK_SCORE_KCAL-5.862523-
DOCK_SCORE_KCAL-5.245727-
DOCK_SCORE_KCAL-4.710354-
DOCK_SCORE_KCAL-4.279237-
DOCK_SCORE_KCAL-4.567380-
DOCK_SCORE_KCAL-6.259819-
DOCK_SCORE_NORM-0.638739-
DOCK_SCORE_NORM-0.634250-
DOCK_SCORE_NORM-0.767037-
DOCK_SCORE_NORM-0.686338-
DOCK_SCORE_NORM-0.616289-
DOCK_SCORE_NORM-0.559884-
DOCK_SCORE_NORM-0.597585-
DOCK_SCORE_NORM-0.819017-
DOCK_SCORE_RESTR0.698191-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.003142-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.021819-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000098-
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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_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_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
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_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_NAMEMK219-
DOCK_SOURCE_NAMEMK219-
DOCK_SOURCE_NAMEMK219-
DOCK_SOURCE_NAMEMK219-
DOCK_SOURCE_NAMEMK219-
DOCK_SOURCE_NAMEMK219-
DOCK_SOURCE_NAMEMK219-
DOCK_SOURCE_NAMEMK219-
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_RINGS4.000000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_STRAIN_DELTA22.045768-
DOCK_STRAIN_DELTA28.680839-
DOCK_STRAIN_DELTA24.609254-
DOCK_STRAIN_DELTA22.461380-
DOCK_STRAIN_DELTA23.533254-
DOCK_STRAIN_DELTA18.503036-
DOCK_STRAIN_DELTA21.287720-
DOCK_STRAIN_DELTA23.564113-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT06-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS437.231456472Da
FORMULAC25H31N3O4-
HBA6-
HBD3-
LOGP4.279360000000004-
MOL_WEIGHT437.5400000000002g/mol
QED_SCORE0.4978425779254861-
ROTATABLE_BONDS6-
TPSA100.63000000000001A^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
T06 T06 selection_import_t06 1
native pose available
 1.1082347513979987 -20.4397 15 0.71 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.4599060132209662 -20.296 15 0.71 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.81667322176217 -17.9163 9 0.69 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.2353618255927503 -26.2086 13 0.93 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.4895145128219167 -24.5452 16 1.00 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.5497150933488077 -19.1227 8 1.00 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.017419003236659 -21.9628 15 0.79 - Best pose
T15 T15 selection_import_t15 1
native pose available
 5.7079837755049425 -19.7213 6 0.46 - Best pose
T06 — T06 1 poses · report selection_import_t06
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
260 1.1082347513979987 -0.775134 -20.4397 3 20 15 0.71 0.00 0.00 0.25 - no geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 22.0 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
248 2.4599060132209662 -0.840741 -20.296 7 18 15 0.71 0.43 0.50 0.50 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 28.7 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
289 2.81667322176217 -0.671287 -17.9163 7 16 9 0.69 - - - - no geometry warning; 13 clashes; 1 protein clash 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
289 3.2353618255927503 -0.939527 -26.2086 16 15 13 0.93 0.58 0.56 0.75 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 23.6 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
237 3.4895145128219167 -1.02523 -24.5452 10 18 16 1.00 0.25 0.30 0.40 - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 24.6 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
320 3.5497150933488077 -0.655457 -19.1227 7 11 8 1.00 0.50 1.00 1.00 - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 21.3 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
210 4.017419003236659 -0.919734 -21.9628 10 18 15 0.79 0.44 0.43 0.43 - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 22.5 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
393 5.7079837755049425 -0.760916 -19.7213 10 14 6 0.46 - - - - no geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 23.5 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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