FAIRMol

OHD_Leishmania_3

ID 37

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

SMILES: Nc1ccc(NCC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c2c(=O)c3ccccc3sc12

Formula: C24H30N3OS+ | MW: 408.5910000000001

LogP: 3.646300000000002 | TPSA: 59.559999999999995

HBA/HBD: 4/3 | RotB: 4

InChIKey: NLTFMJWMCWJYMS-OXJNMPFZSA-O

Recognized patterns

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

Bio motif

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

Functional group

Primary amine Secondary amine

Ring system

Benzene ×2 Piperidine ×2 Pipecolinyl ring ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.948247-
DOCK_BASE_INTER_RANK-0.938475-
DOCK_BASE_INTER_RANK-0.975299-
DOCK_BASE_INTER_RANK-0.887327-
DOCK_BASE_INTER_RANK-1.173830-
DOCK_BASE_INTER_RANK-0.906528-
DOCK_BASE_INTER_RANK-0.710854-
DOCK_BASE_INTER_RANK-0.668109-
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_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT7.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK0.583522-
DOCK_FINAL_RANK0.592958-
DOCK_FINAL_RANK1.366020-
DOCK_FINAL_RANK2.522255-
DOCK_FINAL_RANK2.168283-
DOCK_FINAL_RANK0.793663-
DOCK_FINAL_RANK2.513689-
DOCK_FINAL_RANK3.200136-
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:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET791-
DOCK_IFP::A:MET821-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
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_OVERLAP0.621142-
DOCK_MAX_CLASH_OVERLAP0.621182-
DOCK_MAX_CLASH_OVERLAP0.621191-
DOCK_MAX_CLASH_OVERLAP0.621224-
DOCK_MAX_CLASH_OVERLAP0.621208-
DOCK_MAX_CLASH_OVERLAP0.621164-
DOCK_MAX_CLASH_OVERLAP0.621136-
DOCK_MAX_CLASH_OVERLAP0.621215-
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_RANK0.549221-
DOCK_PRE_RANK0.540293-
DOCK_PRE_RANK1.297124-
DOCK_PRE_RANK2.480594-
DOCK_PRE_RANK2.084333-
DOCK_PRE_RANK0.764966-
DOCK_PRE_RANK2.448228-
DOCK_PRE_RANK3.139759-
DOCK_PRIMARY_POSE_ID1-
DOCK_PRIMARY_POSE_ID679-
DOCK_PRIMARY_POSE_ID1356-
DOCK_PRIMARY_POSE_ID3387-
DOCK_PRIMARY_POSE_ID4742-
DOCK_PRIMARY_POSE_ID5419-
DOCK_PRIMARY_POSE_ID11522-
DOCK_PRIMARY_POSE_ID12880-
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_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:MET79;A:NDP301;A:PHE56;A:PHE91;A:THR180;A:THR83;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:MET82;A:NDP301;A:PHE58;A:PHE94;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS13;A:LYS178;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:PRO88;B:SER86;B:THR180;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ASN402;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:THR397-
DOCK_SCAFFOLDO=c1c2ccccc2sc2cccc(NCCC3CCC[NH+]4CCCCC34)c12-
DOCK_SCAFFOLDO=c1c2ccccc2sc2cccc(NCCC3CCC[NH+]4CCCCC34)c12-
DOCK_SCAFFOLDO=c1c2ccccc2sc2cccc(NCCC3CCC[NH+]4CCCCC34)c12-
DOCK_SCAFFOLDO=c1c2ccccc2sc2cccc(NCCC3CCC[NH+]4CCCCC34)c12-
DOCK_SCAFFOLDO=c1c2ccccc2sc2cccc(NCCC3CCC[NH+]4CCCCC34)c12-
DOCK_SCAFFOLDO=c1c2ccccc2sc2cccc(NCCC3CCC[NH+]4CCCCC34)c12-
DOCK_SCAFFOLDO=c1c2ccccc2sc2cccc(NCCC3CCC[NH+]4CCCCC34)c12-
DOCK_SCAFFOLDO=c1c2ccccc2sc2cccc(NCCC3CCC[NH+]4CCCCC34)c12-
DOCK_SCORE-27.816500-
DOCK_SCORE-27.971300-
DOCK_SCORE-28.408200-
DOCK_SCORE-23.060100-
DOCK_SCORE-32.970500-
DOCK_SCORE-29.508800-
DOCK_SCORE-21.276500-
DOCK_SCORE-18.629000-
DOCK_SCORE_INTER-27.499200-
DOCK_SCORE_INTER-27.215800-
DOCK_SCORE_INTER-28.283700-
DOCK_SCORE_INTER-25.732500-
DOCK_SCORE_INTER-34.041100-
DOCK_SCORE_INTER-26.289300-
DOCK_SCORE_INTER-20.614800-
DOCK_SCORE_INTER-19.375200-
DOCK_SCORE_INTER_KCAL-6.568074-
DOCK_SCORE_INTER_KCAL-6.500385-
DOCK_SCORE_INTER_KCAL-6.755449-
DOCK_SCORE_INTER_KCAL-6.146105-
DOCK_SCORE_INTER_KCAL-8.130581-
DOCK_SCORE_INTER_KCAL-6.279094-
DOCK_SCORE_INTER_KCAL-4.923763-
DOCK_SCORE_INTER_KCAL-4.627689-
DOCK_SCORE_INTER_NORM-0.948247-
DOCK_SCORE_INTER_NORM-0.938475-
DOCK_SCORE_INTER_NORM-0.975299-
DOCK_SCORE_INTER_NORM-0.887327-
DOCK_SCORE_INTER_NORM-1.173830-
DOCK_SCORE_INTER_NORM-0.906528-
DOCK_SCORE_INTER_NORM-0.710854-
DOCK_SCORE_INTER_NORM-0.668109-
DOCK_SCORE_INTRA-0.317305-
DOCK_SCORE_INTRA-0.755566-
DOCK_SCORE_INTRA-0.124547-
DOCK_SCORE_INTRA0.575380-
DOCK_SCORE_INTRA1.070620-
DOCK_SCORE_INTRA-3.219500-
DOCK_SCORE_INTRA-0.661713-
DOCK_SCORE_INTRA0.699070-
DOCK_SCORE_INTRA_KCAL-0.075787-
DOCK_SCORE_INTRA_KCAL-0.180464-
DOCK_SCORE_INTRA_KCAL-0.029748-
DOCK_SCORE_INTRA_KCAL0.137427-
DOCK_SCORE_INTRA_KCAL0.255713-
DOCK_SCORE_INTRA_KCAL-0.768965-
DOCK_SCORE_INTRA_KCAL-0.158048-
DOCK_SCORE_INTRA_KCAL0.166970-
DOCK_SCORE_INTRA_NORM-0.010941-
DOCK_SCORE_INTRA_NORM-0.026054-
DOCK_SCORE_INTRA_NORM-0.004295-
DOCK_SCORE_INTRA_NORM0.019841-
DOCK_SCORE_INTRA_NORM0.036918-
DOCK_SCORE_INTRA_NORM-0.111017-
DOCK_SCORE_INTRA_NORM-0.022818-
DOCK_SCORE_INTRA_NORM0.024106-
DOCK_SCORE_KCAL-6.643860-
DOCK_SCORE_KCAL-6.680833-
DOCK_SCORE_KCAL-6.785185-
DOCK_SCORE_KCAL-5.507813-
DOCK_SCORE_KCAL-7.874872-
DOCK_SCORE_KCAL-7.048059-
DOCK_SCORE_KCAL-5.081807-
DOCK_SCORE_KCAL-4.449462-
DOCK_SCORE_NORM-0.959188-
DOCK_SCORE_NORM-0.964529-
DOCK_SCORE_NORM-0.979593-
DOCK_SCORE_NORM-0.795175-
DOCK_SCORE_NORM-1.136910-
DOCK_SCORE_NORM-1.017550-
DOCK_SCORE_NORM-0.733672-
DOCK_SCORE_NORM-0.642380-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR2.097020-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.047079-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.072311-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.001623-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_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_FORMULAC24H30N3OS+-
DOCK_SOURCE_FORMULAC24H30N3OS+-
DOCK_SOURCE_FORMULAC24H30N3OS+-
DOCK_SOURCE_FORMULAC24H30N3OS+-
DOCK_SOURCE_FORMULAC24H30N3OS+-
DOCK_SOURCE_FORMULAC24H30N3OS+-
DOCK_SOURCE_FORMULAC24H30N3OS+-
DOCK_SOURCE_FORMULAC24H30N3OS+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
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_LOGP3.646300-
DOCK_SOURCE_LOGP3.646300-
DOCK_SOURCE_LOGP3.646300-
DOCK_SOURCE_LOGP3.646300-
DOCK_SOURCE_LOGP3.646300-
DOCK_SOURCE_LOGP3.646300-
DOCK_SOURCE_LOGP3.646300-
DOCK_SOURCE_LOGP3.646300-
DOCK_SOURCE_MW408.591000-
DOCK_SOURCE_MW408.591000-
DOCK_SOURCE_MW408.591000-
DOCK_SOURCE_MW408.591000-
DOCK_SOURCE_MW408.591000-
DOCK_SOURCE_MW408.591000-
DOCK_SOURCE_MW408.591000-
DOCK_SOURCE_MW408.591000-
DOCK_SOURCE_NAMEOHD_Leishmania_3-
DOCK_SOURCE_NAMEOHD_Leishmania_3-
DOCK_SOURCE_NAMEOHD_Leishmania_3-
DOCK_SOURCE_NAMEOHD_Leishmania_3-
DOCK_SOURCE_NAMEOHD_Leishmania_3-
DOCK_SOURCE_NAMEOHD_Leishmania_3-
DOCK_SOURCE_NAMEOHD_Leishmania_3-
DOCK_SOURCE_NAMEOHD_Leishmania_3-
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_RINGS5.000000-
DOCK_SOURCE_TPSA59.560000-
DOCK_SOURCE_TPSA59.560000-
DOCK_SOURCE_TPSA59.560000-
DOCK_SOURCE_TPSA59.560000-
DOCK_SOURCE_TPSA59.560000-
DOCK_SOURCE_TPSA59.560000-
DOCK_SOURCE_TPSA59.560000-
DOCK_SOURCE_TPSA59.560000-
DOCK_STRAIN_DELTA26.277329-
DOCK_STRAIN_DELTA36.063947-
DOCK_STRAIN_DELTA43.358263-
DOCK_STRAIN_DELTA30.487317-
DOCK_STRAIN_DELTA49.551446-
DOCK_STRAIN_DELTA22.671553-
DOCK_STRAIN_DELTA41.880494-
DOCK_STRAIN_DELTA39.634524-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS408.21041000009Da
FORMULAC24H30N3OS+-
HBA4-
HBD3-
LOGP3.646300000000002-
MOL_WEIGHT408.5910000000001g/mol
QED_SCORE0.456217595256054-
ROTATABLE_BONDS4-
TPSA59.559999999999995A^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
T01 T01 selection_import_t01 1
native pose available
 0.5835218828030698 -27.8165 16 0.76 - Best pose
T02 T02 selection_import_t02 1
native pose available
 0.592957583313862 -27.9713 18 0.86 - Best pose
T09 T09 selection_import_t09 1
native pose available
 0.7936629295387901 -29.5088 17 0.81 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.366019553904413 -28.4082 16 0.80 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.1682831170699823 -32.9705 11 0.58 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.513689142209288 -21.2765 9 0.69 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.5222548743727224 -23.0601 14 0.67 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.2001356098827536 -18.629 5 0.62 - Best 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
1 0.5835218828030698 -0.948247 -27.8165 1 18 16 0.76 0.20 0.20 0.20 - no geometry warning; 10 clashes; 2 protein contact clashes; moderate strain Δ 26.3 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
1 0.592957583313862 -0.938475 -27.9713 2 18 18 0.86 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 36.1 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
1 0.7936629295387901 -0.906528 -29.5088 1 20 17 0.81 0.14 0.17 0.17 - no geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 22.7 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
1 1.366019553904413 -0.975299 -28.4082 1 17 16 0.80 0.14 0.20 0.20 - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 43.4 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
1 2.1682831170699823 -1.17383 -32.9705 9 12 11 0.58 0.67 0.60 0.60 - no geometry warning; 10 clashes; 1 protein clash; 5 cofactor-context clashes; high strain Δ 49.6 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
1 2.513689142209288 -0.710854 -21.2765 3 14 9 0.69 - - - - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 41.9 Open 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
1 2.5222548743727224 -0.887327 -23.0601 1 19 14 0.67 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 30.5 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
1 3.2001356098827536 -0.668109 -18.629 3 7 5 0.62 0.00 0.00 0.00 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 39.6 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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