FAIRMol

KB_Leish_40

ID 400

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: CN(C)Cc1cccc(Nc2nccc(-c3ccc(NCC[NH3+])c(C#N)c3)n2)c1

Formula: C22H26N7+ | MW: 388.49900000000014

LogP: 2.4742800000000003 | TPSA: 104.50999999999999

HBA/HBD: 6/3 | RotB: 8

InChIKey: KCMGZOGVSPYOCX-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×5 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base ×2 P-gp efflux flag

Functional group

Secondary amine ×2 Nitrile Tertiary amine

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.924223-
DOCK_BASE_INTER_RANK-1.001100-
DOCK_BASE_INTER_RANK-1.172770-
DOCK_BASE_INTER_RANK-0.895553-
DOCK_BASE_INTER_RANK-0.748644-
DOCK_BASE_INTER_RANK-1.207290-
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_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.350740-
DOCK_FINAL_RANK2.522624-
DOCK_FINAL_RANK2.521923-
DOCK_FINAL_RANK2.863761-
DOCK_FINAL_RANK2.478014-
DOCK_FINAL_RANK2.727070-
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_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:ALA1581-
DOCK_IFP::A:ALA1701-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1801-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR4081-
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_OVERLAP0.682851-
DOCK_MAX_CLASH_OVERLAP0.682839-
DOCK_MAX_CLASH_OVERLAP0.682805-
DOCK_MAX_CLASH_OVERLAP0.682799-
DOCK_MAX_CLASH_OVERLAP0.682822-
DOCK_MAX_CLASH_OVERLAP0.682855-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.284540-
DOCK_PRE_RANK2.466796-
DOCK_PRE_RANK2.443035-
DOCK_PRE_RANK2.821578-
DOCK_PRE_RANK2.424760-
DOCK_PRE_RANK2.691612-
DOCK_PRIMARY_POSE_ID155-
DOCK_PRIMARY_POSE_ID3503-
DOCK_PRIMARY_POSE_ID4888-
DOCK_PRIMARY_POSE_ID9603-
DOCK_PRIMARY_POSE_ID13030-
DOCK_PRIMARY_POSE_ID14328-
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_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
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:SER207;A:TRP221;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA244;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR408-
DOCK_RESIDUE_CONTACTSA:ARG472;A:ASN402;A:GLU467;A:LEU399;A:LYS407;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;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_SCAFFOLDc1ccc(Nc2nccc(-c3ccccc3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(-c3ccccc3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(-c3ccccc3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(-c3ccccc3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(-c3ccccc3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(-c3ccccc3)n2)cc1-
DOCK_SCORE-26.667400-
DOCK_SCORE-24.783600-
DOCK_SCORE-26.797100-
DOCK_SCORE-29.851700-
DOCK_SCORE-18.690100-
DOCK_SCORE-38.070700-
DOCK_SCORE_INTER-26.802500-
DOCK_SCORE_INTER-29.032000-
DOCK_SCORE_INTER-34.010300-
DOCK_SCORE_INTER-25.971100-
DOCK_SCORE_INTER-21.710700-
DOCK_SCORE_INTER-35.011400-
DOCK_SCORE_INTER_KCAL-6.401670-
DOCK_SCORE_INTER_KCAL-6.934177-
DOCK_SCORE_INTER_KCAL-8.123224-
DOCK_SCORE_INTER_KCAL-6.203093-
DOCK_SCORE_INTER_KCAL-5.185514-
DOCK_SCORE_INTER_KCAL-8.362333-
DOCK_SCORE_INTER_NORM-0.924223-
DOCK_SCORE_INTER_NORM-1.001100-
DOCK_SCORE_INTER_NORM-1.172770-
DOCK_SCORE_INTER_NORM-0.895553-
DOCK_SCORE_INTER_NORM-0.748644-
DOCK_SCORE_INTER_NORM-1.207290-
DOCK_SCORE_INTRA0.135014-
DOCK_SCORE_INTRA4.248410-
DOCK_SCORE_INTRA7.213230-
DOCK_SCORE_INTRA-3.880620-
DOCK_SCORE_INTRA3.020540-
DOCK_SCORE_INTRA-3.059270-
DOCK_SCORE_INTRA_KCAL0.032248-
DOCK_SCORE_INTRA_KCAL1.014716-
DOCK_SCORE_INTRA_KCAL1.722851-
DOCK_SCORE_INTRA_KCAL-0.926871-
DOCK_SCORE_INTRA_KCAL0.721444-
DOCK_SCORE_INTRA_KCAL-0.730694-
DOCK_SCORE_INTRA_NORM0.004656-
DOCK_SCORE_INTRA_NORM0.146497-
DOCK_SCORE_INTRA_NORM0.248732-
DOCK_SCORE_INTRA_NORM-0.133814-
DOCK_SCORE_INTRA_NORM0.104157-
DOCK_SCORE_INTRA_NORM-0.105492-
DOCK_SCORE_KCAL-6.369402-
DOCK_SCORE_KCAL-5.919464-
DOCK_SCORE_KCAL-6.400380-
DOCK_SCORE_KCAL-7.129959-
DOCK_SCORE_KCAL-4.464056-
DOCK_SCORE_KCAL-9.093034-
DOCK_SCORE_NORM-0.919567-
DOCK_SCORE_NORM-0.854607-
DOCK_SCORE_NORM-0.924038-
DOCK_SCORE_NORM-1.029370-
DOCK_SCORE_NORM-0.644488-
DOCK_SCORE_NORM-1.312780-
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_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_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_SOURCE_FILET01_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_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H26N7+-
DOCK_SOURCE_FORMULAC22H26N7+-
DOCK_SOURCE_FORMULAC22H26N7+-
DOCK_SOURCE_FORMULAC22H26N7+-
DOCK_SOURCE_FORMULAC22H26N7+-
DOCK_SOURCE_FORMULAC22H26N7+-
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_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_LOGP2.474280-
DOCK_SOURCE_LOGP2.474280-
DOCK_SOURCE_LOGP2.474280-
DOCK_SOURCE_LOGP2.474280-
DOCK_SOURCE_LOGP2.474280-
DOCK_SOURCE_LOGP2.474280-
DOCK_SOURCE_MW388.499000-
DOCK_SOURCE_MW388.499000-
DOCK_SOURCE_MW388.499000-
DOCK_SOURCE_MW388.499000-
DOCK_SOURCE_MW388.499000-
DOCK_SOURCE_MW388.499000-
DOCK_SOURCE_NAMEKB_Leish_40-
DOCK_SOURCE_NAMEKB_Leish_40-
DOCK_SOURCE_NAMEKB_Leish_40-
DOCK_SOURCE_NAMEKB_Leish_40-
DOCK_SOURCE_NAMEKB_Leish_40-
DOCK_SOURCE_NAMEKB_Leish_40-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA104.510000-
DOCK_SOURCE_TPSA104.510000-
DOCK_SOURCE_TPSA104.510000-
DOCK_SOURCE_TPSA104.510000-
DOCK_SOURCE_TPSA104.510000-
DOCK_SOURCE_TPSA104.510000-
DOCK_STRAIN_DELTA42.200868-
DOCK_STRAIN_DELTA37.555779-
DOCK_STRAIN_DELTA47.512995-
DOCK_STRAIN_DELTA30.769085-
DOCK_STRAIN_DELTA36.345335-
DOCK_STRAIN_DELTA26.972977-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT15-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS388.22442025209006Da
FORMULAC22H26N7+-
HBA6-
HBD3-
LOGP2.4742800000000003-
MOL_WEIGHT388.49900000000014g/mol
QED_SCORE0.5475546620197369-
ROTATABLE_BONDS8-
TPSA104.50999999999999A^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
 2.3507399186119113 -26.6674 18 0.86 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.4780143162078496 -18.6901 8 1.00 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.521922647015896 -26.7971 12 0.63 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.522623868849702 -24.7836 17 0.81 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.7270695040419697 -38.0707 19 0.90 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.8637611573919117 -29.8517 9 0.69 - 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
155 2.3507399186119113 -0.924223 -26.6674 4 22 18 0.86 0.00 0.00 0.00 - no geometry warning; 9 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 42.2 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
151 2.4780143162078496 -0.748644 -18.6901 8 12 8 1.00 0.50 1.00 1.00 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 36.3 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
147 2.521922647015896 -1.17277 -26.7971 5 16 12 0.63 0.17 0.20 0.40 - no geometry warning; 9 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 47.5 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
117 2.522623868849702 -1.0011 -24.7836 6 20 17 0.81 0.60 0.75 1.00 - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 37.6 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
90 2.7270695040419697 -1.20729 -38.0707 8 24 19 0.90 0.20 0.18 0.27 - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 27.0 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
117 2.8637611573919117 -0.895553 -29.8517 9 17 9 0.69 - - - - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 30.8 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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