FAIRMol

KB_Leish_34

ID 1355

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

SMILES: COc1ccc(Oc2ccc([C@H](C)N(C)c3ncc4c(N)nc(N)[nH+]c4n3)cc2)cc1

Formula: C22H24N7O2+ | MW: 418.48100000000017

LogP: 3.0016000000000016 | TPSA: 126.55

HBA/HBD: 8/2 | RotB: 6

InChIKey: OWHDETKHTAYSHV-ZDUSSCGKSA-O

Recognized patterns

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

Bio motif

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

Functional group

Primary amine ×2 Tertiary amine Aryl ether ×2 Ether ×2

Ring system

Benzene ×2 Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.927731-
DOCK_BASE_INTER_RANK-0.906264-
DOCK_BASE_INTER_RANK-0.923564-
DOCK_BASE_INTER_RANK-0.852737-
DOCK_BASE_INTER_RANK-0.795054-
DOCK_BASE_INTER_RANK-0.860096-
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_COUNT17.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.947754-
DOCK_FINAL_RANK1.410112-
DOCK_FINAL_RANK2.103604-
DOCK_FINAL_RANK3.774011-
DOCK_FINAL_RANK3.745939-
DOCK_FINAL_RANK3.346236-
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:ARG2871-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1081-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO461-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER761-
DOCK_IFP::B:SER861-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL871-
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_MAX_CLASH_OVERLAP0.661505-
DOCK_MAX_CLASH_OVERLAP0.661680-
DOCK_MAX_CLASH_OVERLAP0.673468-
DOCK_MAX_CLASH_OVERLAP0.661505-
DOCK_MAX_CLASH_OVERLAP0.661575-
DOCK_MAX_CLASH_OVERLAP0.661590-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.885732-
DOCK_PRE_RANK1.361619-
DOCK_PRE_RANK2.051819-
DOCK_PRE_RANK3.740594-
DOCK_PRE_RANK3.711760-
DOCK_PRE_RANK3.311493-
DOCK_PRIMARY_POSE_ID1489-
DOCK_PRIMARY_POSE_ID5528-
DOCK_PRIMARY_POSE_ID9602-
DOCK_PRIMARY_POSE_ID10972-
DOCK_PRIMARY_POSE_ID11542-
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_t03-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:GLU43;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO46;A:PRO88;A:SER44;A:SER86;A:TRP47;A:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:SER86;B:THR83;B:TRP47;B:TYR162;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLU43;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER76;B:TRP81;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG287;A:ARG361;A:CYS375;A:GLY286;A:GLY376;A:HIS359;A:HIS428;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:LYS108;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cnc[nH+]c4n3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cnc[nH+]c4n3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cnc[nH+]c4n3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cnc[nH+]c4n3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cnc[nH+]c4n3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cnc[nH+]c4n3)cc2)cc1-
DOCK_SCORE-23.711700-
DOCK_SCORE-23.329000-
DOCK_SCORE-26.714000-
DOCK_SCORE-25.527500-
DOCK_SCORE-22.308600-
DOCK_SCORE-25.569600-
DOCK_SCORE_INTER-28.759700-
DOCK_SCORE_INTER-28.094200-
DOCK_SCORE_INTER-28.630500-
DOCK_SCORE_INTER-26.434900-
DOCK_SCORE_INTER-24.646700-
DOCK_SCORE_INTER-26.663000-
DOCK_SCORE_INTER_KCAL-6.869139-
DOCK_SCORE_INTER_KCAL-6.710187-
DOCK_SCORE_INTER_KCAL-6.838280-
DOCK_SCORE_INTER_KCAL-6.313870-
DOCK_SCORE_INTER_KCAL-5.886766-
DOCK_SCORE_INTER_KCAL-6.368351-
DOCK_SCORE_INTER_NORM-0.927731-
DOCK_SCORE_INTER_NORM-0.906264-
DOCK_SCORE_INTER_NORM-0.923564-
DOCK_SCORE_INTER_NORM-0.852737-
DOCK_SCORE_INTER_NORM-0.795054-
DOCK_SCORE_INTER_NORM-0.860096-
DOCK_SCORE_INTRA5.047960-
DOCK_SCORE_INTRA4.765190-
DOCK_SCORE_INTRA1.916490-
DOCK_SCORE_INTRA0.907362-
DOCK_SCORE_INTRA2.338100-
DOCK_SCORE_INTRA1.093440-
DOCK_SCORE_INTRA_KCAL1.205685-
DOCK_SCORE_INTRA_KCAL1.138147-
DOCK_SCORE_INTRA_KCAL0.457746-
DOCK_SCORE_INTRA_KCAL0.216720-
DOCK_SCORE_INTRA_KCAL0.558446-
DOCK_SCORE_INTRA_KCAL0.261164-
DOCK_SCORE_INTRA_NORM0.162837-
DOCK_SCORE_INTRA_NORM0.153716-
DOCK_SCORE_INTRA_NORM0.061822-
DOCK_SCORE_INTRA_NORM0.029270-
DOCK_SCORE_INTRA_NORM0.075423-
DOCK_SCORE_INTRA_NORM0.035272-
DOCK_SCORE_KCAL-5.663445-
DOCK_SCORE_KCAL-5.572038-
DOCK_SCORE_KCAL-6.380532-
DOCK_SCORE_KCAL-6.097141-
DOCK_SCORE_KCAL-5.328320-
DOCK_SCORE_KCAL-6.107197-
DOCK_SCORE_NORM-0.764893-
DOCK_SCORE_NORM-0.752549-
DOCK_SCORE_NORM-0.861742-
DOCK_SCORE_NORM-0.823467-
DOCK_SCORE_NORM-0.719631-
DOCK_SCORE_NORM-0.824824-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H24N7O2+-
DOCK_SOURCE_FORMULAC22H24N7O2+-
DOCK_SOURCE_FORMULAC22H24N7O2+-
DOCK_SOURCE_FORMULAC22H24N7O2+-
DOCK_SOURCE_FORMULAC22H24N7O2+-
DOCK_SOURCE_FORMULAC22H24N7O2+-
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_LOGP3.001600-
DOCK_SOURCE_LOGP3.001600-
DOCK_SOURCE_LOGP3.001600-
DOCK_SOURCE_LOGP3.001600-
DOCK_SOURCE_LOGP3.001600-
DOCK_SOURCE_LOGP3.001600-
DOCK_SOURCE_MW418.481000-
DOCK_SOURCE_MW418.481000-
DOCK_SOURCE_MW418.481000-
DOCK_SOURCE_MW418.481000-
DOCK_SOURCE_MW418.481000-
DOCK_SOURCE_MW418.481000-
DOCK_SOURCE_NAMEKB_Leish_34-
DOCK_SOURCE_NAMEOHD_Leishmania_406-
DOCK_SOURCE_NAMEKB_Leish_34-
DOCK_SOURCE_NAMEKB_Leish_34-
DOCK_SOURCE_NAMEKB_Leish_34-
DOCK_SOURCE_NAMEOHD_Leishmania_406-
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_TPSA126.550000-
DOCK_SOURCE_TPSA126.550000-
DOCK_SOURCE_TPSA126.550000-
DOCK_SOURCE_TPSA126.550000-
DOCK_SOURCE_TPSA126.550000-
DOCK_SOURCE_TPSA126.550000-
DOCK_STRAIN_DELTA40.370025-
DOCK_STRAIN_DELTA34.029231-
DOCK_STRAIN_DELTA35.641724-
DOCK_STRAIN_DELTA25.734996-
DOCK_STRAIN_DELTA26.203169-
DOCK_STRAIN_DELTA26.545256-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT09-
DOCK_TARGETT09-
DOCK_TARGETT15-
DOCK_TARGETT17-
DOCK_TARGETT18-
EXACT_MASS418.19859942809Da
FORMULAC22H24N7O2+-
HBA8-
HBD2-
LOGP3.0016000000000016-
MOL_WEIGHT418.48100000000017g/mol
QED_SCORE0.489204730311213-
ROTATABLE_BONDS6-
TPSA126.55A^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
T09 T09 selection_import_t09 2
native pose available
 1.4101122879884354 -23.329 12 0.57 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.947754247818082 -23.7117 11 0.55 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.346236366062366 -25.5696 10 0.77 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.7459393641572074 -22.3086 7 0.58 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.774010796698115 -25.5275 10 0.77 - Best pose
T09 — T09 2 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
26 1.4101122879884354 -0.906264 -23.329 4 16 12 0.57 0.00 0.00 0.00 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 34.0 Open pose
110 2.103604095285442 -0.923564 -26.714 6 20 18 0.86 0.00 0.00 0.00 - no geometry warning; 18 clashes; 6 protein contact clashes; 1 cofactor-context clash; high strain Δ 35.6 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
134 2.947754247818082 -0.927731 -23.7117 7 18 11 0.55 0.14 0.20 0.20 - no geometry warning; 17 clashes; 1 protein clash; high strain Δ 40.4 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
21 3.346236366062366 -0.860096 -25.5696 5 16 10 0.77 - - - - no geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 26.5 Open pose
T17 — T17 1 poses · report selection_import_t17
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 3.7459393641572074 -0.795054 -22.3086 9 16 7 0.58 0.00 0.00 0.00 - no geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 26.2 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
116 3.774010796698115 -0.852737 -25.5275 6 17 10 0.77 - - - - no geometry warning; 18 clashes; 2 protein clashes; moderate strain Δ 25.7 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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