FAIRMol

KB_Leish_34

ID 613

DB fairmolThis 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)nc4n3)cc2)cc1

Formula: C22H23N7O2 | MW: 417.4730000000001

LogP: 3.5825000000000022 | TPSA: 125.3

HBA/HBD: 9/2 | RotB: 6

InChIKey: OWHDETKHTAYSHV-ZDUSSCGKSA-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 ×2 Hydroquinone H-bond acceptor N ×5 H-bond acceptor O ×2 H-bond donor ×2 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-0.831740-
DOCK_BASE_INTER_RANK-0.835563-
DOCK_BASE_INTER_RANK-0.792376-
DOCK_BASE_INTER_RANK-0.864977-
DOCK_BASE_INTER_RANK-0.827770-
DOCK_BASE_INTER_RANK-0.841964-
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_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK3.680400-
DOCK_FINAL_RANK3.875039-
DOCK_FINAL_RANK2.838582-
DOCK_FINAL_RANK3.504317-
DOCK_FINAL_RANK3.845526-
DOCK_FINAL_RANK3.244725-
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:ALA101-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO241-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER761-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR2101-
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_OVERLAP0.683424-
DOCK_MAX_CLASH_OVERLAP0.683386-
DOCK_MAX_CLASH_OVERLAP0.683523-
DOCK_MAX_CLASH_OVERLAP0.683429-
DOCK_MAX_CLASH_OVERLAP0.683341-
DOCK_MAX_CLASH_OVERLAP0.683488-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.807117-
DOCK_PRE_RANK3.470293-
DOCK_PRE_RANK3.826741-
DOCK_PRE_RANK3.617846-
DOCK_PRE_RANK3.178942-
DOCK_PRE_RANK3.812521-
DOCK_PRIMARY_POSE_ID9500-
DOCK_PRIMARY_POSE_ID6802-
DOCK_PRIMARY_POSE_ID10867-
DOCK_PRIMARY_POSE_ID32-
DOCK_PRIMARY_POSE_ID11644-
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_t11-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY21;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:TRP25;A:VAL9-
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: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:ALA365;A:ARG228;A:ARG361;A:CYS375;A:FAD501;A:GLY197;A:GLY229;A:GLY376;A:HIS359;A:LEU227;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362;A:VAL366-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO24;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:VAL116;A:VAL9-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cncnc4n3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cncnc4n3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cncnc4n3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cncnc4n3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cncnc4n3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cncnc4n3)cc2)cc1-
DOCK_SCORE-24.666500-
DOCK_SCORE-24.471500-
DOCK_SCORE-21.029600-
DOCK_SCORE-22.752700-
DOCK_SCORE-23.540100-
DOCK_SCORE-17.476200-
DOCK_SCORE_INTER-25.660900-
DOCK_SCORE_INTER-25.783900-
DOCK_SCORE_INTER-26.814300-
DOCK_SCORE_INTER-25.902400-
DOCK_SCORE_INTER-26.100900-
DOCK_SCORE_INTER-24.563600-
DOCK_SCORE_INTER_KCAL-6.186685-
DOCK_SCORE_INTER_KCAL-5.866918-
DOCK_SCORE_INTER_KCAL-6.234096-
DOCK_SCORE_INTER_KCAL-6.158381-
DOCK_SCORE_INTER_KCAL-6.404488-
DOCK_SCORE_INTER_KCAL-6.129003-
DOCK_SCORE_INTER_NORM-0.841964-
DOCK_SCORE_INTER_NORM-0.827770-
DOCK_SCORE_INTER_NORM-0.831740-
DOCK_SCORE_INTER_NORM-0.835563-
DOCK_SCORE_INTER_NORM-0.792376-
DOCK_SCORE_INTER_NORM-0.864977-
DOCK_SCORE_INTRA4.061600-
DOCK_SCORE_INTRA8.624680-
DOCK_SCORE_INTRA4.631230-
DOCK_SCORE_INTRA1.023590-
DOCK_SCORE_INTRA1.235980-
DOCK_SCORE_INTRA1.312400-
DOCK_SCORE_INTRA_KCAL0.313461-
DOCK_SCORE_INTRA_KCAL0.295209-
DOCK_SCORE_INTRA_KCAL0.970097-
DOCK_SCORE_INTRA_KCAL1.106151-
DOCK_SCORE_INTRA_KCAL2.059970-
DOCK_SCORE_INTRA_KCAL0.244480-
DOCK_SCORE_INTRA_NORM0.033019-
DOCK_SCORE_INTRA_NORM0.039870-
DOCK_SCORE_INTRA_NORM0.278216-
DOCK_SCORE_INTRA_NORM0.131019-
DOCK_SCORE_INTRA_NORM0.149394-
DOCK_SCORE_INTRA_NORM0.042335-
DOCK_SCORE_KCAL-5.434391-
DOCK_SCORE_KCAL-4.174120-
DOCK_SCORE_KCAL-5.622459-
DOCK_SCORE_KCAL-5.844920-
DOCK_SCORE_KCAL-5.891495-
DOCK_SCORE_KCAL-5.022836-
DOCK_SCORE_NORM-0.733957-
DOCK_SCORE_NORM-0.678375-
DOCK_SCORE_NORM-0.759357-
DOCK_SCORE_NORM-0.789404-
DOCK_SCORE_NORM-0.795692-
DOCK_SCORE_NORM-0.563748-
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_FILET11_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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H23N7O2-
DOCK_SOURCE_FORMULAC22H23N7O2-
DOCK_SOURCE_FORMULAC22H23N7O2-
DOCK_SOURCE_FORMULAC22H23N7O2-
DOCK_SOURCE_FORMULAC22H23N7O2-
DOCK_SOURCE_FORMULAC22H23N7O2-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
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_LOGP3.582500-
DOCK_SOURCE_LOGP3.582500-
DOCK_SOURCE_LOGP3.582500-
DOCK_SOURCE_LOGP3.582500-
DOCK_SOURCE_LOGP3.582500-
DOCK_SOURCE_LOGP3.582500-
DOCK_SOURCE_MW417.473000-
DOCK_SOURCE_MW417.473000-
DOCK_SOURCE_MW417.473000-
DOCK_SOURCE_MW417.473000-
DOCK_SOURCE_MW417.473000-
DOCK_SOURCE_MW417.473000-
DOCK_SOURCE_NAMEOHD_Leishmania_406-
DOCK_SOURCE_NAMEKB_Leish_34-
DOCK_SOURCE_NAMEOHD_Leishmania_406-
DOCK_SOURCE_NAMEKB_Leish_34-
DOCK_SOURCE_NAMEOHD_Leishmania_406-
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_TPSA125.300000-
DOCK_SOURCE_TPSA125.300000-
DOCK_SOURCE_TPSA125.300000-
DOCK_SOURCE_TPSA125.300000-
DOCK_SOURCE_TPSA125.300000-
DOCK_SOURCE_TPSA125.300000-
DOCK_STRAIN_DELTA42.020093-
DOCK_STRAIN_DELTA25.479533-
DOCK_STRAIN_DELTA26.108460-
DOCK_STRAIN_DELTA33.931915-
DOCK_STRAIN_DELTA24.505909-
DOCK_STRAIN_DELTA40.605596-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT01-
DOCK_TARGETT11-
DOCK_TARGETT18-
DOCK_TARGETT01-
DOCK_TARGETT17-
EXACT_MASS417.19132297600004Da
FORMULAC22H23N7O2-
HBA9-
HBD2-
LOGP3.5825000000000022-
MOL_WEIGHT417.4730000000001g/mol
QED_SCORE0.48389203410019044-
ROTATABLE_BONDS6-
TPSA125.3A^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
T11 T11 selection_import_t11 1
native pose available
 2.838582313225919 -24.6665 13 0.72 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.244724715975168 -17.4762 9 0.69 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.504316730815957 -23.5401 10 0.77 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.6804000820260425 -21.0296 11 0.92 - Best pose
T01 T01 selection_import_t01 2
native pose available
 3.845526199487915 -24.4715 12 0.57 - Best pose
T11 — T11 1 poses · report selection_import_t11
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
28 2.838582313225919 -0.835563 -24.6665 4 15 13 0.72 0.40 0.60 0.50 - no geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 24.5 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
123 3.244724715975168 -0.841964 -17.4762 3 14 9 0.69 - - - - no geometry warning; 17 clashes; 1 protein clash; high strain Δ 42.0 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
14 3.504316730815957 -0.792376 -23.5401 6 17 10 0.77 - - - - no geometry warning; 17 clashes; 2 protein clashes; moderate strain Δ 26.1 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
24 3.6804000820260425 -0.82777 -21.0296 5 20 11 0.92 0.00 0.00 1.00 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 40.6 Open pose
T01 — T01 2 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
152 3.845526199487915 -0.83174 -24.4715 5 17 12 0.57 0.00 0.00 0.00 - no geometry warning; 16 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 25.5 Open pose
32 3.8750394386301887 -0.864977 -22.7527 4 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 17 clashes; 2 protein clashes; high strain Δ 33.9 Open pose
Loading PharmaFP-250 analysis…

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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