FAIRMol

ulfkktlib_1053

ID 3905

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

SMILES: OC[C@H]1O[C@@H](c2nnc3ccc(Cl)nn23)[C@@H](O)[C@@H]1O

Formula: C10H11ClN4O4 | MW: 286.675

LogP: -1.0683000000000002 | TPSA: 113.0

HBA/HBD: 7/3 | RotB: 2

InChIKey: WCPHWZWUDKLUFK-LPJZALPJSA-N

Recognized patterns

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

Bio motif

Nucleoside sugar H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×3 Polyol

Functional group

Alcohol ×3 Chlorine Ether

Ring system

Pyridazine Tetrahydrofuran

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.452320-
DOCK_BASE_INTER_RANK-1.494080-
DOCK_BASE_INTER_RANK-1.193100-
DOCK_BASE_INTER_RANK-1.649000-
DOCK_BASE_INTER_RANK-1.505080-
DOCK_BASE_INTER_RANK-1.680520-
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_COUNT4.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.546186-
DOCK_FINAL_RANK4.021631-
DOCK_FINAL_RANK2.722892-
DOCK_FINAL_RANK2.123562-
DOCK_FINAL_RANK2.683744-
DOCK_FINAL_RANK2.209796-
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:ALA1021-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR971-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
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_OVERLAP0.648457-
DOCK_MAX_CLASH_OVERLAP0.648442-
DOCK_MAX_CLASH_OVERLAP0.648473-
DOCK_MAX_CLASH_OVERLAP0.648461-
DOCK_MAX_CLASH_OVERLAP0.648516-
DOCK_MAX_CLASH_OVERLAP0.648519-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.517995-
DOCK_PRE_RANK3.990290-
DOCK_PRE_RANK2.676351-
DOCK_PRE_RANK2.086318-
DOCK_PRE_RANK2.654659-
DOCK_PRE_RANK2.180301-
DOCK_PRIMARY_POSE_ID7581-
DOCK_PRIMARY_POSE_ID8252-
DOCK_PRIMARY_POSE_ID11059-
DOCK_PRIMARY_POSE_ID12377-
DOCK_PRIMARY_POSE_ID13698-
DOCK_PRIMARY_POSE_ID14411-
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_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA102;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA284;A:GLY195;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PRO336;C:SER162;C:THR335;C:THR51-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR45;A:THR69-
DOCK_SCAFFOLDc1cnn2c(C3CCCO3)nnc2c1-
DOCK_SCAFFOLDc1cnn2c(C3CCCO3)nnc2c1-
DOCK_SCAFFOLDc1cnn2c(C3CCCO3)nnc2c1-
DOCK_SCAFFOLDc1cnn2c(C3CCCO3)nnc2c1-
DOCK_SCAFFOLDc1cnn2c(C3CCCO3)nnc2c1-
DOCK_SCAFFOLDc1cnn2c(C3CCCO3)nnc2c1-
DOCK_SCORE-30.744500-
DOCK_SCORE-32.552600-
DOCK_SCORE-22.334300-
DOCK_SCORE-32.717900-
DOCK_SCORE-31.295800-
DOCK_SCORE-33.320800-
DOCK_SCORE_INTER-27.594100-
DOCK_SCORE_INTER-28.387500-
DOCK_SCORE_INTER-22.668900-
DOCK_SCORE_INTER-31.331100-
DOCK_SCORE_INTER-28.596600-
DOCK_SCORE_INTER-31.930000-
DOCK_SCORE_INTER_KCAL-6.590740-
DOCK_SCORE_INTER_KCAL-6.780241-
DOCK_SCORE_INTER_KCAL-5.414376-
DOCK_SCORE_INTER_KCAL-7.483308-
DOCK_SCORE_INTER_KCAL-6.830184-
DOCK_SCORE_INTER_KCAL-7.626353-
DOCK_SCORE_INTER_NORM-1.452320-
DOCK_SCORE_INTER_NORM-1.494080-
DOCK_SCORE_INTER_NORM-1.193100-
DOCK_SCORE_INTER_NORM-1.649000-
DOCK_SCORE_INTER_NORM-1.505080-
DOCK_SCORE_INTER_NORM-1.680520-
DOCK_SCORE_INTRA-3.150400-
DOCK_SCORE_INTRA-4.165090-
DOCK_SCORE_INTRA0.223297-
DOCK_SCORE_INTRA-1.386890-
DOCK_SCORE_INTRA-2.699220-
DOCK_SCORE_INTRA-1.390870-
DOCK_SCORE_INTRA_KCAL-0.752460-
DOCK_SCORE_INTRA_KCAL-0.994815-
DOCK_SCORE_INTRA_KCAL0.053334-
DOCK_SCORE_INTRA_KCAL-0.331253-
DOCK_SCORE_INTRA_KCAL-0.644698-
DOCK_SCORE_INTRA_KCAL-0.332204-
DOCK_SCORE_INTRA_NORM-0.165811-
DOCK_SCORE_INTRA_NORM-0.219215-
DOCK_SCORE_INTRA_NORM0.011753-
DOCK_SCORE_INTRA_NORM-0.072994-
DOCK_SCORE_INTRA_NORM-0.142064-
DOCK_SCORE_INTRA_NORM-0.073204-
DOCK_SCORE_KCAL-7.343201-
DOCK_SCORE_KCAL-7.775058-
DOCK_SCORE_KCAL-5.334458-
DOCK_SCORE_KCAL-7.814540-
DOCK_SCORE_KCAL-7.474877-
DOCK_SCORE_KCAL-7.958540-
DOCK_SCORE_NORM-1.618130-
DOCK_SCORE_NORM-1.713290-
DOCK_SCORE_NORM-1.175490-
DOCK_SCORE_NORM-1.722000-
DOCK_SCORE_NORM-1.647150-
DOCK_SCORE_NORM-1.753730-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.111281-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000017-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.005857-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000001-
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_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC10H11ClN4O4-
DOCK_SOURCE_FORMULAC10H11ClN4O4-
DOCK_SOURCE_FORMULAC10H11ClN4O4-
DOCK_SOURCE_FORMULAC10H11ClN4O4-
DOCK_SOURCE_FORMULAC10H11ClN4O4-
DOCK_SOURCE_FORMULAC10H11ClN4O4-
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_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_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP-1.068300-
DOCK_SOURCE_LOGP-1.068300-
DOCK_SOURCE_LOGP-1.068300-
DOCK_SOURCE_LOGP-1.068300-
DOCK_SOURCE_LOGP-1.068300-
DOCK_SOURCE_LOGP-1.068300-
DOCK_SOURCE_MW286.675000-
DOCK_SOURCE_MW286.675000-
DOCK_SOURCE_MW286.675000-
DOCK_SOURCE_MW286.675000-
DOCK_SOURCE_MW286.675000-
DOCK_SOURCE_MW286.675000-
DOCK_SOURCE_NAMEulfkktlib_1053-
DOCK_SOURCE_NAMEulfkktlib_1053-
DOCK_SOURCE_NAMEulfkktlib_1053-
DOCK_SOURCE_NAMEulfkktlib_1053-
DOCK_SOURCE_NAMEulfkktlib_1053-
DOCK_SOURCE_NAMEulfkktlib_1053-
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_TPSA113.000000-
DOCK_SOURCE_TPSA113.000000-
DOCK_SOURCE_TPSA113.000000-
DOCK_SOURCE_TPSA113.000000-
DOCK_SOURCE_TPSA113.000000-
DOCK_SOURCE_TPSA113.000000-
DOCK_STRAIN_DELTA22.323299-
DOCK_STRAIN_DELTA24.425618-
DOCK_STRAIN_DELTA33.045870-
DOCK_STRAIN_DELTA28.020571-
DOCK_STRAIN_DELTA22.935495-
DOCK_STRAIN_DELTA23.212335-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT17-
DOCK_TARGETT19-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS286.046882512Da
FORMULAC10H11ClN4O4-
HBA7-
HBD3-
LOGP-1.0683000000000002-
MOL_WEIGHT286.675g/mol
QED_SCORE0.6441754115130855-
ROTATABLE_BONDS2-
TPSA113.0A^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
T19 T19 selection_import_t19 1
native pose available
 2.1235620534942115 -32.7179 6 0.22 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.2097958068481676 -33.3208 10 0.48 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.6837438727649325 -31.2958 14 1.00 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.7228918607595345 -22.3343 5 0.42 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.546185683732613 -30.7445 14 0.88 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.021631400475942 -32.5526 13 0.68 - Best pose
T19 — T19 1 poses · report selection_import_t19
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
176 2.1235620534942115 -1.649 -32.7179 12 13 6 0.22 0.08 0.40 0.50 - no geometry warning; 4 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 28.0 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
173 2.2097958068481676 -1.68052 -33.3208 16 19 10 0.48 0.27 0.27 0.27 - no geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 23.2 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
140 2.6837438727649325 -1.50508 -31.2958 16 17 14 1.00 0.58 0.67 0.75 - no geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 22.9 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
216 2.7228918607595345 -1.1931 -22.3343 8 13 5 0.42 0.00 0.00 0.00 - no geometry warning; 4 clashes; 2 protein clashes; high strain Δ 33.0 Open pose
T12 — T12 1 poses · report selection_import_t12
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 3.546185683732613 -1.45232 -30.7445 13 18 14 0.88 0.42 0.50 0.70 - no geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 22.3 Open pose
T13 — T13 1 poses · report selection_import_t13
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 4.021631400475942 -1.49408 -32.5526 12 15 13 0.68 0.56 0.57 0.57 - no geometry warning; 3 clashes; 4 protein clashes; moderate strain Δ 24.4 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…