FAIRMol

OHD_Leishmania_132

ID 553

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

SMILES: Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccccc4)cc3)cnc2[nH+]1

Formula: C22H23N8O+ | MW: 415.4810000000001

LogP: 1.5878999999999999 | TPSA: 145.98000000000002

HBA/HBD: 7/4 | RotB: 7

InChIKey: URXOGQMRRPHSHR-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×5 Gatekeeper aromatic ×2 Ionizable base ×3 Metal chelator

Functional group

Carbonyl Amide Primary amine ×2 Secondary amine ×2

Ring system

Benzene ×2 Pyrimidine Pyrazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.967008-
DOCK_BASE_INTER_RANK-0.826482-
DOCK_BASE_INTER_RANK-0.921446-
DOCK_BASE_INTER_RANK-1.242220-
DOCK_BASE_INTER_RANK-1.190970-
DOCK_BASE_INTER_RANK-0.718477-
DOCK_BASE_INTER_RANK-0.660123-
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_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK3.233684-
DOCK_FINAL_RANK3.646157-
DOCK_FINAL_RANK1.686337-
DOCK_FINAL_RANK1.864649-
DOCK_FINAL_RANK0.839856-
DOCK_FINAL_RANK1.357145-
DOCK_FINAL_RANK4.731803-
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:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA1701-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
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:LEU2081-
DOCK_IFP::A:LEU2091-
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:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS2241-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
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:PHE2331-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3361-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
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_MAX_CLASH_OVERLAP0.687668-
DOCK_MAX_CLASH_OVERLAP0.687629-
DOCK_MAX_CLASH_OVERLAP0.687606-
DOCK_MAX_CLASH_OVERLAP0.687656-
DOCK_MAX_CLASH_OVERLAP0.687668-
DOCK_MAX_CLASH_OVERLAP0.687715-
DOCK_MAX_CLASH_OVERLAP0.687638-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.214292-
DOCK_PRE_RANK3.624929-
DOCK_PRE_RANK1.645180-
DOCK_PRE_RANK1.846288-
DOCK_PRE_RANK0.813253-
DOCK_PRE_RANK1.338363-
DOCK_PRE_RANK4.708102-
DOCK_PRIMARY_POSE_ID15-
DOCK_PRIMARY_POSE_ID688-
DOCK_PRIMARY_POSE_ID3397-
DOCK_PRIMARY_POSE_ID4077-
DOCK_PRIMARY_POSE_ID4758-
DOCK_PRIMARY_POSE_ID11527-
DOCK_PRIMARY_POSE_ID12890-
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_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO52;A:THR184;A:TRP49;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS220;A:LYS224;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ALA170;A:ARG14;A:ASP161;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:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:FAD501;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:PRO336;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:PRO462;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1-
DOCK_SCORE-25.970300-
DOCK_SCORE-24.078100-
DOCK_SCORE-22.229300-
DOCK_SCORE-35.374900-
DOCK_SCORE-32.336000-
DOCK_SCORE-21.161900-
DOCK_SCORE-17.744000-
DOCK_SCORE_INTER-29.977300-
DOCK_SCORE_INTER-25.620900-
DOCK_SCORE_INTER-28.564800-
DOCK_SCORE_INTER-38.508900-
DOCK_SCORE_INTER-36.920100-
DOCK_SCORE_INTER-22.272800-
DOCK_SCORE_INTER-20.463800-
DOCK_SCORE_INTER_KCAL-7.159958-
DOCK_SCORE_INTER_KCAL-6.119449-
DOCK_SCORE_INTER_KCAL-6.822588-
DOCK_SCORE_INTER_KCAL-9.197697-
DOCK_SCORE_INTER_KCAL-8.818218-
DOCK_SCORE_INTER_KCAL-5.319769-
DOCK_SCORE_INTER_KCAL-4.887697-
DOCK_SCORE_INTER_NORM-0.967008-
DOCK_SCORE_INTER_NORM-0.826482-
DOCK_SCORE_INTER_NORM-0.921446-
DOCK_SCORE_INTER_NORM-1.242220-
DOCK_SCORE_INTER_NORM-1.190970-
DOCK_SCORE_INTER_NORM-0.718477-
DOCK_SCORE_INTER_NORM-0.660123-
DOCK_SCORE_INTRA4.007000-
DOCK_SCORE_INTRA1.542820-
DOCK_SCORE_INTRA6.330780-
DOCK_SCORE_INTRA3.134000-
DOCK_SCORE_INTRA4.584140-
DOCK_SCORE_INTRA1.110870-
DOCK_SCORE_INTRA2.719770-
DOCK_SCORE_INTRA_KCAL0.957056-
DOCK_SCORE_INTRA_KCAL0.368496-
DOCK_SCORE_INTRA_KCAL1.512081-
DOCK_SCORE_INTRA_KCAL0.748543-
DOCK_SCORE_INTRA_KCAL1.094904-
DOCK_SCORE_INTRA_KCAL0.265327-
DOCK_SCORE_INTRA_KCAL0.649606-
DOCK_SCORE_INTRA_NORM0.129258-
DOCK_SCORE_INTRA_NORM0.049769-
DOCK_SCORE_INTRA_NORM0.204219-
DOCK_SCORE_INTRA_NORM0.101097-
DOCK_SCORE_INTRA_NORM0.147875-
DOCK_SCORE_INTRA_NORM0.035834-
DOCK_SCORE_INTRA_NORM0.087735-
DOCK_SCORE_KCAL-6.202902-
DOCK_SCORE_KCAL-5.750958-
DOCK_SCORE_KCAL-5.309379-
DOCK_SCORE_KCAL-8.449153-
DOCK_SCORE_KCAL-7.723324-
DOCK_SCORE_KCAL-5.054435-
DOCK_SCORE_KCAL-4.238083-
DOCK_SCORE_NORM-0.837750-
DOCK_SCORE_NORM-0.776713-
DOCK_SCORE_NORM-0.717074-
DOCK_SCORE_NORM-1.141130-
DOCK_SCORE_NORM-1.043100-
DOCK_SCORE_NORM-0.682643-
DOCK_SCORE_NORM-0.572388-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.004730-
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_NORM0.000153-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_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_FORMULAC22H23N8O+-
DOCK_SOURCE_FORMULAC22H23N8O+-
DOCK_SOURCE_FORMULAC22H23N8O+-
DOCK_SOURCE_FORMULAC22H23N8O+-
DOCK_SOURCE_FORMULAC22H23N8O+-
DOCK_SOURCE_FORMULAC22H23N8O+-
DOCK_SOURCE_FORMULAC22H23N8O+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP1.587900-
DOCK_SOURCE_LOGP1.587900-
DOCK_SOURCE_LOGP1.587900-
DOCK_SOURCE_LOGP1.587900-
DOCK_SOURCE_LOGP1.587900-
DOCK_SOURCE_LOGP1.587900-
DOCK_SOURCE_LOGP1.587900-
DOCK_SOURCE_MW415.481000-
DOCK_SOURCE_MW415.481000-
DOCK_SOURCE_MW415.481000-
DOCK_SOURCE_MW415.481000-
DOCK_SOURCE_MW415.481000-
DOCK_SOURCE_MW415.481000-
DOCK_SOURCE_MW415.481000-
DOCK_SOURCE_NAMEOHD_Leishmania_132-
DOCK_SOURCE_NAMEOHD_Leishmania_132-
DOCK_SOURCE_NAMEOHD_Leishmania_132-
DOCK_SOURCE_NAMEOHD_Leishmania_132-
DOCK_SOURCE_NAMEOHD_Leishmania_132-
DOCK_SOURCE_NAMEOHD_Leishmania_132-
DOCK_SOURCE_NAMEOHD_Leishmania_132-
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_TPSA145.980000-
DOCK_SOURCE_TPSA145.980000-
DOCK_SOURCE_TPSA145.980000-
DOCK_SOURCE_TPSA145.980000-
DOCK_SOURCE_TPSA145.980000-
DOCK_SOURCE_TPSA145.980000-
DOCK_SOURCE_TPSA145.980000-
DOCK_STRAIN_DELTA15.394578-
DOCK_STRAIN_DELTA17.009061-
DOCK_STRAIN_DELTA30.213981-
DOCK_STRAIN_DELTA14.434332-
DOCK_STRAIN_DELTA21.202710-
DOCK_STRAIN_DELTA14.831364-
DOCK_STRAIN_DELTA19.025339-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS415.19893377609014Da
FORMULAC22H23N8O+-
HBA7-
HBD4-
LOGP1.5878999999999999-
MOL_WEIGHT415.4810000000001g/mol
QED_SCORE0.3583546941290933-
ROTATABLE_BONDS7-
TPSA145.98000000000002A^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
T08 T08 selection_import_t08 1
native pose available
 0.8398563812858003 -32.336 16 0.84 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.357144743250732 -21.1619 8 0.62 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.6863370229157821 -22.2293 18 0.86 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.8646487198369082 -35.3749 13 0.68 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.233684454253053 -25.9703 18 0.86 - Best pose
T02 T02 selection_import_t02 1
native pose available
 3.6461573702928667 -24.0781 17 0.81 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.731803324918571 -17.744 6 0.75 - Best 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
17 0.8398563812858003 -1.19097 -32.336 10 19 16 0.84 0.83 0.80 0.80 - no geometry warning; 14 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 21.2 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
6 1.357144743250732 -0.718477 -21.1619 6 16 8 0.62 - - - - no geometry warning; 13 clashes; 3 protein contact clashes 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
11 1.6863370229157821 -0.921446 -22.2293 4 22 18 0.86 0.80 0.75 0.75 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 30.2 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
14 1.8646487198369082 -1.24222 -35.3749 9 18 13 0.68 0.83 0.80 0.80 - no geometry warning; 14 clashes; 1 protein clash; 1 severe cofactor-context clash 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
15 3.233684454253053 -0.967008 -25.9703 6 20 18 0.86 0.40 0.40 0.40 - no geometry warning; 16 clashes; 1 protein clash; 1 cofactor-context clash 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
10 3.6461573702928667 -0.826482 -24.0781 4 20 17 0.81 0.40 0.40 0.40 - no geometry warning; 15 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
11 4.731803324918571 -0.660123 -17.744 8 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 13 clashes; 3 protein clashes 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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