FAIRMol

MK219

ID 464

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (10)
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-VWLOTQADSA-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

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-1.010260-
DOCK_BASE_INTER_RANK-0.902686-
DOCK_BASE_INTER_RANK-0.970374-
DOCK_BASE_INTER_RANK-0.793892-
DOCK_BASE_INTER_RANK-0.847963-
DOCK_BASE_INTER_RANK-1.271390-
DOCK_BASE_INTER_RANK-0.909592-
DOCK_BASE_INTER_RANK-0.869732-
DOCK_BASE_INTER_RANK-0.719662-
DOCK_BASE_INTER_RANK-1.051670-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK2.037347-
DOCK_FINAL_RANK4.268182-
DOCK_FINAL_RANK4.372928-
DOCK_FINAL_RANK3.624975-
DOCK_FINAL_RANK1.829900-
DOCK_FINAL_RANK3.990038-
DOCK_FINAL_RANK2.026313-
DOCK_FINAL_RANK2.058711-
DOCK_FINAL_RANK2.695315-
DOCK_FINAL_RANK2.659748-
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_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_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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA1701-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLU821-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET781-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER761-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP811-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.610504-
DOCK_MAX_CLASH_OVERLAP0.623624-
DOCK_MAX_CLASH_OVERLAP0.610557-
DOCK_MAX_CLASH_OVERLAP0.610588-
DOCK_MAX_CLASH_OVERLAP0.610507-
DOCK_MAX_CLASH_OVERLAP0.620658-
DOCK_MAX_CLASH_OVERLAP0.646240-
DOCK_MAX_CLASH_OVERLAP0.610553-
DOCK_MAX_CLASH_OVERLAP0.610581-
DOCK_MAX_CLASH_OVERLAP0.610576-
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_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.630541-
DOCK_PRE_RANK1.998733-
DOCK_PRE_RANK2.657052-
DOCK_PRE_RANK1.998599-
DOCK_PRE_RANK3.589759-
DOCK_PRE_RANK3.953305-
DOCK_PRE_RANK2.019351-
DOCK_PRE_RANK1.804200-
DOCK_PRE_RANK4.346418-
DOCK_PRE_RANK4.237642-
DOCK_PRIMARY_POSE_ID7041-
DOCK_PRIMARY_POSE_ID4336-
DOCK_PRIMARY_POSE_ID1684-
DOCK_PRIMARY_POSE_ID10529-
DOCK_PRIMARY_POSE_ID5006-
DOCK_PRIMARY_POSE_ID14478-
DOCK_PRIMARY_POSE_ID339-
DOCK_PRIMARY_POSE_ID9121-
DOCK_PRIMARY_POSE_ID6312-
DOCK_PRIMARY_POSE_ID1008-
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_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t10-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA40;A:ALA70;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:SER60;A:THR57;A:TRP25;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP44;A:ASP47;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:PRO338;A:SER282;A:THR21;A:THR241;A:THR285;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:MET78;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR180;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA170;A:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLU82;A:GLY85;A:LEU73;A:LYS89;A:MET70;A:PHE83;A:PRO213;A:SER76;A:SER86;A:TRP81;A:VAL88-
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_SCAFFOLDc1ccc(CCCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCORE-23.291400-
DOCK_SCORE-23.878400-
DOCK_SCORE-22.951600-
DOCK_SCORE-31.604300-
DOCK_SCORE-23.841800-
DOCK_SCORE-21.826900-
DOCK_SCORE-22.581700-
DOCK_SCORE-22.730500-
DOCK_SCORE-18.342400-
DOCK_SCORE-22.741500-
DOCK_SCORE_INTER-27.831400-
DOCK_SCORE_INTER-31.052000-
DOCK_SCORE_INTER-25.404600-
DOCK_SCORE_INTER-28.886000-
DOCK_SCORE_INTER-40.684600-
DOCK_SCORE_INTER-32.328200-
DOCK_SCORE_INTER-27.134800-
DOCK_SCORE_INTER-33.653600-
DOCK_SCORE_INTER-29.106900-
DOCK_SCORE_INTER-23.029200-
DOCK_SCORE_INTER_KCAL-9.717354-
DOCK_SCORE_INTER_KCAL-6.952067-
DOCK_SCORE_INTER_KCAL-7.416646-
DOCK_SCORE_INTER_KCAL-6.067787-
DOCK_SCORE_INTER_KCAL-6.899306-
DOCK_SCORE_INTER_KCAL-8.038028-
DOCK_SCORE_INTER_KCAL-6.647419-
DOCK_SCORE_INTER_KCAL-5.500432-
DOCK_SCORE_INTER_KCAL-6.481038-
DOCK_SCORE_INTER_KCAL-7.721461-
DOCK_SCORE_INTER_NORM-0.970374-
DOCK_SCORE_INTER_NORM-1.010260-
DOCK_SCORE_INTER_NORM-1.271390-
DOCK_SCORE_INTER_NORM-0.719662-
DOCK_SCORE_INTER_NORM-0.793892-
DOCK_SCORE_INTER_NORM-0.909592-
DOCK_SCORE_INTER_NORM-0.847963-
DOCK_SCORE_INTER_NORM-0.902686-
DOCK_SCORE_INTER_NORM-1.051670-
DOCK_SCORE_INTER_NORM-0.869732-
DOCK_SCORE_INTRA4.393310-
DOCK_SCORE_INTRA9.036810-
DOCK_SCORE_INTRA4.686790-
DOCK_SCORE_INTRA9.811790-
DOCK_SCORE_INTRA4.879860-
DOCK_SCORE_INTRA9.225070-
DOCK_SCORE_INTRA2.822820-
DOCK_SCORE_INTRA9.080350-
DOCK_SCORE_INTRA5.228580-
DOCK_SCORE_INTRA6.155470-
DOCK_SCORE_INTRA_KCAL0.674219-
DOCK_SCORE_INTRA_KCAL1.165535-
DOCK_SCORE_INTRA_KCAL1.049325-
DOCK_SCORE_INTRA_KCAL2.168805-
DOCK_SCORE_INTRA_KCAL2.203371-
DOCK_SCORE_INTRA_KCAL1.248825-
DOCK_SCORE_INTRA_KCAL1.119421-
DOCK_SCORE_INTRA_KCAL1.470209-
DOCK_SCORE_INTRA_KCAL2.343507-
DOCK_SCORE_INTRA_KCAL2.158406-
DOCK_SCORE_INTRA_NORM0.283761-
DOCK_SCORE_INTRA_NORM0.306618-
DOCK_SCORE_INTRA_NORM0.192358-
DOCK_SCORE_INTRA_NORM0.288283-
DOCK_SCORE_INTRA_NORM0.137291-
DOCK_SCORE_INTRA_NORM0.163393-
DOCK_SCORE_INTRA_NORM0.146462-
DOCK_SCORE_INTRA_NORM0.152496-
DOCK_SCORE_INTRA_NORM0.088213-
DOCK_SCORE_INTRA_NORM0.282400-
DOCK_SCORE_KCAL-5.431716-
DOCK_SCORE_KCAL-5.481898-
DOCK_SCORE_KCAL-5.703260-
DOCK_SCORE_KCAL-5.563058-
DOCK_SCORE_KCAL-4.381009-
DOCK_SCORE_KCAL-5.213268-
DOCK_SCORE_KCAL-5.694519-
DOCK_SCORE_KCAL-5.429089-
DOCK_SCORE_KCAL-7.548561-
DOCK_SCORE_KCAL-5.393549-
DOCK_SCORE_NORM-0.710672-
DOCK_SCORE_NORM-0.727857-
DOCK_SCORE_NORM-0.746199-
DOCK_SCORE_NORM-0.682091-
DOCK_SCORE_NORM-0.717236-
DOCK_SCORE_NORM-0.987634-
DOCK_SCORE_NORM-0.573200-
DOCK_SCORE_NORM-0.745056-
DOCK_SCORE_NORM-0.705679-
DOCK_SCORE_NORM-0.710328-
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_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_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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_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_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_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_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_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_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_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_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_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_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_STRAIN_DELTA21.135809-
DOCK_STRAIN_DELTA27.724070-
DOCK_STRAIN_DELTA21.897839-
DOCK_STRAIN_DELTA29.222632-
DOCK_STRAIN_DELTA20.544447-
DOCK_STRAIN_DELTA26.828775-
DOCK_STRAIN_DELTA23.905163-
DOCK_STRAIN_DELTA28.878664-
DOCK_STRAIN_DELTA23.018235-
DOCK_STRAIN_DELTA28.604342-
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_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT10-
DOCK_TARGETT16-
DOCK_TARGETT08-
DOCK_TARGETT01-
DOCK_TARGETT22-
DOCK_TARGETT02-
DOCK_TARGETT14-
DOCK_TARGETT07-
DOCK_TARGETT11-
DOCK_TARGETT03-
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
T16 T16 selection_import_t16 1
native pose available
 1.829900181254628 -18.3424 10 0.83 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.026313243924789 -23.2914 14 0.74 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.0373471110131636 -22.9516 18 0.90 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.058710961639984 -23.8784 17 0.81 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.6597483939163937 -31.6043 15 0.79 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.6953150877472445 -22.7415 15 0.71 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.6249745621726803 -23.8418 17 1.00 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.990038112087562 -22.5817 14 0.78 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.268181873602591 -21.8269 18 0.86 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.372928356142067 -22.7305 9 0.60 - Best 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
364 1.829900181254628 -0.719662 -18.3424 7 15 10 0.83 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 20.5 Open pose
T08 — T08 1 poses · report selection_import_t08
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
265 2.026313243924789 -1.01026 -23.2914 7 17 14 0.74 0.50 0.40 0.40 - no geometry warning; 13 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 21.9 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
329 2.0373471110131636 -0.869732 -22.9516 3 18 18 0.90 0.29 0.20 0.20 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 28.9 Open pose
T02 — T02 1 poses · report selection_import_t02
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
330 2.058710961639984 -0.909592 -23.8784 2 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 29.2 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
273 2.6597483939163937 -1.27139 -31.6043 10 19 15 0.79 0.50 0.40 0.40 - no geometry warning; 13 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 23.0 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
339 2.6953150877472445 -0.847963 -22.7415 4 18 15 0.71 0.20 0.20 0.20 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 28.6 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
216 3.6249745621726803 -1.05167 -23.8418 13 18 17 1.00 0.46 0.55 0.73 - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 26.8 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
267 3.990038112087562 -0.793892 -22.5817 3 14 14 0.78 0.20 0.20 0.25 - no geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 27.7 Open pose
T22 — T22 1 poses · report selection_import_t22
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
240 4.268181873602591 -0.970374 -21.8269 13 23 18 0.86 0.27 0.27 0.36 - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 23.9 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
313 4.372928356142067 -0.902686 -22.7305 9 19 9 0.60 0.00 0.20 0.40 - no geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 21.1 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…