FAIRMol

TC288

ID 823

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

SMILES: Cc1cc(C)c2c(c1C)O[C@](C)(c1cn(CCc3ccc(O)c(O)c3)nn1)CN2

Formula: C22H26N4O3 | MW: 394.47500000000014

LogP: 3.576960000000002 | TPSA: 92.43

HBA/HBD: 6/3 | RotB: 4

InChIKey: BGOXRUJXXVHHHB-QFIPXVFZSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

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

Functional group

Secondary amine Phenol ×2 Aryl ether Ether

Ring system

Benzene ×2 Benzomorpholine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.872809-
DOCK_BASE_INTER_RANK-0.981241-
DOCK_BASE_INTER_RANK-1.159720-
DOCK_BASE_INTER_RANK-0.942304-
DOCK_BASE_INTER_RANK-0.869801-
DOCK_BASE_INTER_RANK-0.721223-
DOCK_BASE_INTER_RANK-0.650588-
DOCK_BASE_INTER_RANK-0.991925-
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_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.690486-
DOCK_FINAL_RANK2.163603-
DOCK_FINAL_RANK0.745280-
DOCK_FINAL_RANK1.942091-
DOCK_FINAL_RANK2.094378-
DOCK_FINAL_RANK3.884944-
DOCK_FINAL_RANK4.309235-
DOCK_FINAL_RANK3.177060-
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:ALA101-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
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:GLY211-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR511-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
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_OVERLAP0.629356-
DOCK_MAX_CLASH_OVERLAP0.629401-
DOCK_MAX_CLASH_OVERLAP0.629348-
DOCK_MAX_CLASH_OVERLAP0.629376-
DOCK_MAX_CLASH_OVERLAP0.629368-
DOCK_MAX_CLASH_OVERLAP0.629369-
DOCK_MAX_CLASH_OVERLAP0.629453-
DOCK_MAX_CLASH_OVERLAP0.629350-
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_RANK1.674429-
DOCK_PRE_RANK2.145733-
DOCK_PRE_RANK0.724356-
DOCK_PRE_RANK1.917908-
DOCK_PRE_RANK2.071595-
DOCK_PRE_RANK3.860853-
DOCK_PRE_RANK4.271408-
DOCK_PRE_RANK3.155015-
DOCK_PRIMARY_POSE_ID950-
DOCK_PRIMARY_POSE_ID1623-
DOCK_PRIMARY_POSE_ID4287-
DOCK_PRIMARY_POSE_ID6985-
DOCK_PRIMARY_POSE_ID9842-
DOCK_PRIMARY_POSE_ID11764-
DOCK_PRIMARY_POSE_ID13150-
DOCK_PRIMARY_POSE_ID13774-
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_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:THR83;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:ASN125;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
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:GLU467;A:MET393;A:MET471;A:PHE396;A:SER394;A:SER395;A:SER470;A:THR397-
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:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCORE-21.636300-
DOCK_SCORE-23.382200-
DOCK_SCORE-29.808400-
DOCK_SCORE-22.776600-
DOCK_SCORE-22.735000-
DOCK_SCORE-17.129900-
DOCK_SCORE-16.830300-
DOCK_SCORE-22.968300-
DOCK_SCORE_INTER-25.311500-
DOCK_SCORE_INTER-28.456000-
DOCK_SCORE_INTER-33.631900-
DOCK_SCORE_INTER-27.326800-
DOCK_SCORE_INTER-25.224200-
DOCK_SCORE_INTER-20.915500-
DOCK_SCORE_INTER-18.867000-
DOCK_SCORE_INTER-28.765800-
DOCK_SCORE_INTER_KCAL-6.045551-
DOCK_SCORE_INTER_KCAL-6.796602-
DOCK_SCORE_INTER_KCAL-8.032845-
DOCK_SCORE_INTER_KCAL-6.526897-
DOCK_SCORE_INTER_KCAL-6.024699-
DOCK_SCORE_INTER_KCAL-4.995584-
DOCK_SCORE_INTER_KCAL-4.506307-
DOCK_SCORE_INTER_KCAL-6.870596-
DOCK_SCORE_INTER_NORM-0.872809-
DOCK_SCORE_INTER_NORM-0.981241-
DOCK_SCORE_INTER_NORM-1.159720-
DOCK_SCORE_INTER_NORM-0.942304-
DOCK_SCORE_INTER_NORM-0.869801-
DOCK_SCORE_INTER_NORM-0.721223-
DOCK_SCORE_INTER_NORM-0.650588-
DOCK_SCORE_INTER_NORM-0.991925-
DOCK_SCORE_INTRA3.675120-
DOCK_SCORE_INTRA5.073790-
DOCK_SCORE_INTRA3.823540-
DOCK_SCORE_INTRA4.550200-
DOCK_SCORE_INTRA2.489170-
DOCK_SCORE_INTRA3.785610-
DOCK_SCORE_INTRA2.036730-
DOCK_SCORE_INTRA5.797580-
DOCK_SCORE_INTRA_KCAL0.877788-
DOCK_SCORE_INTRA_KCAL1.211854-
DOCK_SCORE_INTRA_KCAL0.913237-
DOCK_SCORE_INTRA_KCAL1.086797-
DOCK_SCORE_INTRA_KCAL0.594528-
DOCK_SCORE_INTRA_KCAL0.904178-
DOCK_SCORE_INTRA_KCAL0.486465-
DOCK_SCORE_INTRA_KCAL1.384729-
DOCK_SCORE_INTRA_NORM0.126728-
DOCK_SCORE_INTRA_NORM0.174958-
DOCK_SCORE_INTRA_NORM0.131846-
DOCK_SCORE_INTRA_NORM0.156903-
DOCK_SCORE_INTRA_NORM0.085833-
DOCK_SCORE_INTRA_NORM0.130538-
DOCK_SCORE_INTRA_NORM0.070232-
DOCK_SCORE_INTRA_NORM0.199916-
DOCK_SCORE_KCAL-5.167744-
DOCK_SCORE_KCAL-5.584745-
DOCK_SCORE_KCAL-7.119617-
DOCK_SCORE_KCAL-5.440100-
DOCK_SCORE_KCAL-5.430164-
DOCK_SCORE_KCAL-4.091408-
DOCK_SCORE_KCAL-4.019850-
DOCK_SCORE_KCAL-5.485887-
DOCK_SCORE_NORM-0.746080-
DOCK_SCORE_NORM-0.806282-
DOCK_SCORE_NORM-1.027880-
DOCK_SCORE_NORM-0.785401-
DOCK_SCORE_NORM-0.783967-
DOCK_SCORE_NORM-0.590685-
DOCK_SCORE_NORM-0.580356-
DOCK_SCORE_NORM-0.792009-
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_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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_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_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_FORMULAC22H26N4O3-
DOCK_SOURCE_FORMULAC22H26N4O3-
DOCK_SOURCE_FORMULAC22H26N4O3-
DOCK_SOURCE_FORMULAC22H26N4O3-
DOCK_SOURCE_FORMULAC22H26N4O3-
DOCK_SOURCE_FORMULAC22H26N4O3-
DOCK_SOURCE_FORMULAC22H26N4O3-
DOCK_SOURCE_FORMULAC22H26N4O3-
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_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_NAMETC288-
DOCK_SOURCE_NAMETC288-
DOCK_SOURCE_NAMETC288-
DOCK_SOURCE_NAMETC288-
DOCK_SOURCE_NAMETC288-
DOCK_SOURCE_NAMETC288-
DOCK_SOURCE_NAMETC288-
DOCK_SOURCE_NAMETC288-
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_TPSA92.430000-
DOCK_SOURCE_TPSA92.430000-
DOCK_SOURCE_TPSA92.430000-
DOCK_SOURCE_TPSA92.430000-
DOCK_SOURCE_TPSA92.430000-
DOCK_SOURCE_TPSA92.430000-
DOCK_SOURCE_TPSA92.430000-
DOCK_SOURCE_TPSA92.430000-
DOCK_STRAIN_DELTA12.124792-
DOCK_STRAIN_DELTA13.963358-
DOCK_STRAIN_DELTA16.749497-
DOCK_STRAIN_DELTA19.399341-
DOCK_STRAIN_DELTA18.295625-
DOCK_STRAIN_DELTA19.328031-
DOCK_STRAIN_DELTA28.355389-
DOCK_STRAIN_DELTA17.693713-
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_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS394.20049069199996Da
FORMULAC22H26N4O3-
HBA6-
HBD3-
LOGP3.576960000000002-
MOL_WEIGHT394.47500000000014g/mol
QED_SCORE0.5860059793456638-
ROTATABLE_BONDS4-
TPSA92.43A^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
T07 T07 selection_import_t07 1
native pose available
 0.7452803075533577 -29.8084 11 0.58 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.690485747347035 -21.6363 15 0.71 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.9420907237567633 -22.7766 14 0.78 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.0943776910146354 -22.735 10 0.77 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.1636034070783503 -23.3822 11 0.55 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.177060168479473 -22.9683 13 0.93 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.884944117242198 -17.1299 9 0.69 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.309234707520108 -16.8303 5 0.62 - Best 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
224 0.7452803075533577 -1.15972 -29.8084 9 11 11 0.58 0.50 0.40 0.40 - no geometry warning; 12 clashes; 4 protein contact clashes; 4 cofactor-context clashes 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
272 1.690485747347035 -0.872809 -21.6363 3 15 15 0.71 0.20 0.20 0.20 - no geometry warning; 10 clashes; 1 protein clash 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
211 1.9420907237567633 -0.942304 -22.7766 4 18 14 0.78 0.20 0.20 0.25 - no geometry warning; 12 clashes; 1 protein clash 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
356 2.0943776910146354 -0.869801 -22.735 5 15 10 0.77 - - - - no geometry warning; 11 clashes; 1 protein clash 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
268 2.1636034070783503 -0.981241 -23.3822 6 14 11 0.55 0.29 0.20 0.20 - no geometry warning; 12 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
216 3.177060168479473 -0.991925 -22.9683 9 16 13 0.93 0.42 0.56 0.75 - no geometry warning; 12 clashes; 1 protein clash 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
243 3.884944117242198 -0.721223 -17.1299 8 16 9 0.69 - - - - no geometry warning; 13 clashes; 2 protein clashes 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
271 4.309234707520108 -0.650588 -16.8303 9 8 5 0.62 0.50 1.00 1.00 - no geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 28.4 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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