FAIRMol

KB_Leish_114

ID 894

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

SMILES: COc1ccc(Nc2nccc(N(C)c3n[nH]c4c(F)cccc34)n2)cc1S(C)(=O)=O

Formula: C20H19FN6O3S | MW: 442.4760000000001

LogP: 3.4156000000000013 | TPSA: 113.09999999999998

HBA/HBD: 8/2 | RotB: 6

InChIKey: PIRMLLGJKONQFA-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern P-gp efflux flag Clear highlight

Bio motif

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

Functional group

Secondary amine Tertiary amine Fluorine Sulfone Aryl ether Ether

Ring system

Benzene ×2 Indazole Pyrazole Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.899909-
DOCK_BASE_INTER_RANK-0.894154-
DOCK_BASE_INTER_RANK-0.837134-
DOCK_BASE_INTER_RANK-0.993348-
DOCK_BASE_INTER_RANK-0.839534-
DOCK_BASE_INTER_RANK-0.799128-
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_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.131631-
DOCK_FINAL_RANK1.563503-
DOCK_FINAL_RANK2.484018-
DOCK_FINAL_RANK1.592087-
DOCK_FINAL_RANK3.479779-
DOCK_FINAL_RANK2.564829-
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:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
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:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL441-
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_INTRA_OUTLIER_SIDElow-
DOCK_MAX_CLASH_OVERLAP0.685935-
DOCK_MAX_CLASH_OVERLAP0.685977-
DOCK_MAX_CLASH_OVERLAP0.684888-
DOCK_MAX_CLASH_OVERLAP0.684931-
DOCK_MAX_CLASH_OVERLAP0.685944-
DOCK_MAX_CLASH_OVERLAP0.685941-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.059812-
DOCK_PRE_RANK1.515443-
DOCK_PRE_RANK2.410174-
DOCK_PRE_RANK1.545156-
DOCK_PRE_RANK3.449936-
DOCK_PRE_RANK2.537149-
DOCK_PRIMARY_POSE_ID831-
DOCK_PRIMARY_POSE_ID1502-
DOCK_PRIMARY_POSE_ID3515-
DOCK_PRIMARY_POSE_ID4185-
DOCK_PRIMARY_POSE_ID5537-
DOCK_PRIMARY_POSE_ID13661-
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_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t21-
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:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46;B:VAL44-
DOCK_SCAFFOLDc1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(Nc3[nH]nc4ccccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(Nc3[nH]nc4ccccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1-
DOCK_SCORE-35.473800-
DOCK_SCORE-35.137600-
DOCK_SCORE-32.830300-
DOCK_SCORE-42.207300-
DOCK_SCORE-39.145600-
DOCK_SCORE-34.367700-
DOCK_SCORE_INTER-27.897200-
DOCK_SCORE_INTER-27.718800-
DOCK_SCORE_INTER-25.951200-
DOCK_SCORE_INTER-30.793800-
DOCK_SCORE_INTER-26.025500-
DOCK_SCORE_INTER-24.773000-
DOCK_SCORE_INTER_KCAL-6.663135-
DOCK_SCORE_INTER_KCAL-6.620525-
DOCK_SCORE_INTER_KCAL-6.198340-
DOCK_SCORE_INTER_KCAL-7.354976-
DOCK_SCORE_INTER_KCAL-6.216087-
DOCK_SCORE_INTER_KCAL-5.916932-
DOCK_SCORE_INTER_NORM-0.899909-
DOCK_SCORE_INTER_NORM-0.894154-
DOCK_SCORE_INTER_NORM-0.837134-
DOCK_SCORE_INTER_NORM-0.993348-
DOCK_SCORE_INTER_NORM-0.839534-
DOCK_SCORE_INTER_NORM-0.799128-
DOCK_SCORE_INTRA-7.576630-
DOCK_SCORE_INTRA-7.418860-
DOCK_SCORE_INTRA-9.082310-
DOCK_SCORE_INTRA-11.413500-
DOCK_SCORE_INTRA-13.143600-
DOCK_SCORE_INTRA-9.594770-
DOCK_SCORE_INTRA_KCAL-1.809648-
DOCK_SCORE_INTRA_KCAL-1.771965-
DOCK_SCORE_INTRA_KCAL-2.169273-
DOCK_SCORE_INTRA_KCAL-2.726069-
DOCK_SCORE_INTRA_KCAL-3.139296-
DOCK_SCORE_INTRA_KCAL-2.291672-
DOCK_SCORE_INTRA_NORM-0.244407-
DOCK_SCORE_INTRA_NORM-0.239318-
DOCK_SCORE_INTRA_NORM-0.292978-
DOCK_SCORE_INTRA_NORM-0.368178-
DOCK_SCORE_INTRA_NORM-0.423988-
DOCK_SCORE_INTRA_NORM-0.309509-
DOCK_SCORE_KCAL-8.472775-
DOCK_SCORE_KCAL-8.392475-
DOCK_SCORE_KCAL-7.841386-
DOCK_SCORE_KCAL-10.081045-
DOCK_SCORE_KCAL-9.349770-
DOCK_SCORE_KCAL-8.208588-
DOCK_SCORE_NORM-1.144320-
DOCK_SCORE_NORM-1.133470-
DOCK_SCORE_NORM-1.059040-
DOCK_SCORE_NORM-1.361530-
DOCK_SCORE_NORM-1.262760-
DOCK_SCORE_NORM-1.108640-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR2.203190-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.023573-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.071071-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000760-
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_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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H19FN6O3S-
DOCK_SOURCE_FORMULAC20H19FN6O3S-
DOCK_SOURCE_FORMULAC20H19FN6O3S-
DOCK_SOURCE_FORMULAC20H19FN6O3S-
DOCK_SOURCE_FORMULAC20H19FN6O3S-
DOCK_SOURCE_FORMULAC20H19FN6O3S-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
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_LOGP3.415600-
DOCK_SOURCE_LOGP3.415600-
DOCK_SOURCE_LOGP3.415600-
DOCK_SOURCE_LOGP3.415600-
DOCK_SOURCE_LOGP3.415600-
DOCK_SOURCE_LOGP3.415600-
DOCK_SOURCE_MW442.476000-
DOCK_SOURCE_MW442.476000-
DOCK_SOURCE_MW442.476000-
DOCK_SOURCE_MW442.476000-
DOCK_SOURCE_MW442.476000-
DOCK_SOURCE_MW442.476000-
DOCK_SOURCE_NAMEKB_Leish_114-
DOCK_SOURCE_NAMEKB_Leish_114-
DOCK_SOURCE_NAMEKB_Leish_114-
DOCK_SOURCE_NAMEKB_Leish_114-
DOCK_SOURCE_NAMEKB_Leish_114-
DOCK_SOURCE_NAMEKB_Leish_114-
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_TPSA113.100000-
DOCK_SOURCE_TPSA113.100000-
DOCK_SOURCE_TPSA113.100000-
DOCK_SOURCE_TPSA113.100000-
DOCK_SOURCE_TPSA113.100000-
DOCK_SOURCE_TPSA113.100000-
DOCK_STRAIN_DELTA44.594465-
DOCK_STRAIN_DELTA33.812732-
DOCK_STRAIN_DELTA45.439997-
DOCK_STRAIN_DELTA33.243728-
DOCK_STRAIN_DELTA23.444834-
DOCK_STRAIN_DELTA21.967706-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT21-
EXACT_MASS442.12233768800013Da
FORMULAC20H19FN6O3S-
HBA8-
HBD2-
LOGP3.4156000000000013-
MOL_WEIGHT442.4760000000001g/mol
QED_SCORE0.4670739749118362-
ROTATABLE_BONDS6-
TPSA113.09999999999998A^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
T03 T03 selection_import_t03 1
native pose available
 1.5635027705925468 -35.1376 17 0.85 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.5920866044161133 -42.2073 18 0.95 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.131630805612641 -35.4738 18 0.86 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.484017583611928 -32.8303 16 0.76 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.564828689169267 -34.3677 14 1.00 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.47977923974193 -39.1456 14 0.67 - Best 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
147 1.5635027705925468 -0.894154 -35.1376 3 18 17 0.85 0.43 0.40 0.40 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 33.8 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
122 1.5920866044161133 -0.993348 -42.2073 3 20 18 0.95 0.17 0.20 0.20 - no geometry warning; 9 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 33.2 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
153 2.131630805612641 -0.899909 -35.4738 2 19 18 0.86 0.20 0.20 0.20 - no geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 44.6 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
129 2.484017583611928 -0.837134 -32.8303 3 18 16 0.76 0.00 0.00 0.25 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 45.4 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
103 2.564828689169267 -0.799128 -34.3677 13 20 14 1.00 0.58 0.67 0.75 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 22.0 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
119 3.47977923974193 -0.839534 -39.1456 5 18 14 0.67 0.14 0.17 0.17 - no geometry warning; 14 clashes; 1 protein clash; very favorable intra outlier; moderate strain Δ 23.4 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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