FAIRMol

OHD_Leishmania_191

ID 3139

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

SMILES: O=C(CCc1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O

Formula: C18H18O8 | MW: 362.33400000000006

LogP: 1.6806999999999996 | TPSA: 144.52

HBA/HBD: 7/5 | RotB: 7

InChIKey: GMILNBIETOPRPK-MRXNPFEDSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Catechol ×2 H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic ×2 Metal chelator ×2

Functional group

Carbonyl ×2 Carboxylic acid Ester Phenol ×4 Ether

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.055510-
DOCK_BASE_INTER_RANK-1.158270-
DOCK_BASE_INTER_RANK-0.866640-
DOCK_BASE_INTER_RANK-1.263200-
DOCK_BASE_INTER_RANK-1.341290-
DOCK_BASE_INTER_RANK-1.052700-
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_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK2.907867-
DOCK_FINAL_RANK4.813113-
DOCK_FINAL_RANK3.644856-
DOCK_FINAL_RANK2.704423-
DOCK_FINAL_RANK4.181018-
DOCK_FINAL_RANK2.583886-
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:ALA1111-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1601-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1361-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS2471-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL3361-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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_OVERLAP0.610477-
DOCK_MAX_CLASH_OVERLAP0.610457-
DOCK_MAX_CLASH_OVERLAP0.610409-
DOCK_MAX_CLASH_OVERLAP0.610468-
DOCK_MAX_CLASH_OVERLAP0.665568-
DOCK_MAX_CLASH_OVERLAP0.610487-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.550650-
DOCK_PRE_RANK2.848830-
DOCK_PRE_RANK2.672352-
DOCK_PRE_RANK3.589887-
DOCK_PRE_RANK4.136633-
DOCK_PRE_RANK4.753950-
DOCK_PRIMARY_POSE_ID13564-
DOCK_PRIMARY_POSE_ID8823-
DOCK_PRIMARY_POSE_ID14244-
DOCK_PRIMARY_POSE_ID4763-
DOCK_PRIMARY_POSE_ID6100-
DOCK_PRIMARY_POSE_ID8134-
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_t10-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:ASP160;A:ASP68;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_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LYS247;A:MET386;A:PHE383;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PHE196;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ALA96;A:ARG14;A:ASP161;A:LEU209;A:LYS178;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;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:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLN104;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:LEU136;A:THR74;A:TYR49-
DOCK_SCAFFOLDO=C(CCc1ccccc1)OCCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccccc1)OCCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccccc1)OCCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccccc1)OCCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccccc1)OCCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccccc1)OCCc1ccccc1-
DOCK_SCORE-29.867000-
DOCK_SCORE-19.362600-
DOCK_SCORE-30.537500-
DOCK_SCORE-24.823600-
DOCK_SCORE-17.636900-
DOCK_SCORE-16.611400-
DOCK_SCORE_INTER-27.443400-
DOCK_SCORE_INTER-27.370300-
DOCK_SCORE_INTER-32.843200-
DOCK_SCORE_INTER-34.873500-
DOCK_SCORE_INTER-30.114900-
DOCK_SCORE_INTER-22.532600-
DOCK_SCORE_INTER_KCAL-6.537287-
DOCK_SCORE_INTER_KCAL-8.329396-
DOCK_SCORE_INTER_KCAL-7.844467-
DOCK_SCORE_INTER_KCAL-5.381821-
DOCK_SCORE_INTER_KCAL-7.192823-
DOCK_SCORE_INTER_KCAL-6.554746-
DOCK_SCORE_INTER_NORM-1.341290-
DOCK_SCORE_INTER_NORM-1.158270-
DOCK_SCORE_INTER_NORM-1.055510-
DOCK_SCORE_INTER_NORM-1.052700-
DOCK_SCORE_INTER_NORM-1.263200-
DOCK_SCORE_INTER_NORM-0.866640-
DOCK_SCORE_INTRA3.156310-
DOCK_SCORE_INTRA13.503500-
DOCK_SCORE_INTRA2.546710-
DOCK_SCORE_INTRA9.806420-
DOCK_SCORE_INTRA4.335960-
DOCK_SCORE_INTRA2.976160-
DOCK_SCORE_INTRA_KCAL0.710844-
DOCK_SCORE_INTRA_KCAL1.035627-
DOCK_SCORE_INTRA_KCAL3.225257-
DOCK_SCORE_INTRA_KCAL0.753872-
DOCK_SCORE_INTRA_KCAL0.608271-
DOCK_SCORE_INTRA_KCAL2.342224-
DOCK_SCORE_INTRA_NORM0.377170-
DOCK_SCORE_INTRA_NORM0.097950-
DOCK_SCORE_INTRA_NORM0.114468-
DOCK_SCORE_INTRA_NORM0.121397-
DOCK_SCORE_INTRA_NORM0.166768-
DOCK_SCORE_INTRA_NORM0.519366-
DOCK_SCORE_KCAL-7.133613-
DOCK_SCORE_KCAL-5.929018-
DOCK_SCORE_KCAL-7.293760-
DOCK_SCORE_KCAL-4.212503-
DOCK_SCORE_KCAL-4.624680-
DOCK_SCORE_KCAL-3.967566-
DOCK_SCORE_NORM-0.638900-
DOCK_SCORE_NORM-0.954752-
DOCK_SCORE_NORM-1.174520-
DOCK_SCORE_NORM-0.744717-
DOCK_SCORE_NORM-1.148730-
DOCK_SCORE_NORM-0.678344-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.013689-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000526-
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_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H18O8-
DOCK_SOURCE_FORMULAC18H18O8-
DOCK_SOURCE_FORMULAC18H18O8-
DOCK_SOURCE_FORMULAC18H18O8-
DOCK_SOURCE_FORMULAC18H18O8-
DOCK_SOURCE_FORMULAC18H18O8-
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_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP1.680700-
DOCK_SOURCE_LOGP1.680700-
DOCK_SOURCE_LOGP1.680700-
DOCK_SOURCE_LOGP1.680700-
DOCK_SOURCE_LOGP1.680700-
DOCK_SOURCE_LOGP1.680700-
DOCK_SOURCE_MW362.334000-
DOCK_SOURCE_MW362.334000-
DOCK_SOURCE_MW362.334000-
DOCK_SOURCE_MW362.334000-
DOCK_SOURCE_MW362.334000-
DOCK_SOURCE_MW362.334000-
DOCK_SOURCE_NAMEOHD_Leishmania_191-
DOCK_SOURCE_NAMEOHD_Leishmania_191-
DOCK_SOURCE_NAMEOHD_Leishmania_191-
DOCK_SOURCE_NAMEOHD_Leishmania_191-
DOCK_SOURCE_NAMEOHD_Leishmania_191-
DOCK_SOURCE_NAMEOHD_Leishmania_191-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA144.520000-
DOCK_SOURCE_TPSA144.520000-
DOCK_SOURCE_TPSA144.520000-
DOCK_SOURCE_TPSA144.520000-
DOCK_SOURCE_TPSA144.520000-
DOCK_SOURCE_TPSA144.520000-
DOCK_STRAIN_DELTA31.934455-
DOCK_STRAIN_DELTA39.029991-
DOCK_STRAIN_DELTA39.087141-
DOCK_STRAIN_DELTA37.154969-
DOCK_STRAIN_DELTA24.892399-
DOCK_STRAIN_DELTA25.623365-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT13-
DOCK_TARGETT21-
DOCK_TARGETT22-
DOCK_TARGETT10-
DOCK_TARGETT14-
EXACT_MASS362.10016753599996Da
FORMULAC18H18O8-
HBA7-
HBD5-
LOGP1.6806999999999996-
MOL_WEIGHT362.33400000000006g/mol
QED_SCORE0.3694758830049719-
ROTATABLE_BONDS7-
TPSA144.52A^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
T08 T08 selection_import_t08 1
native pose available
 2.5838861387704606 -29.867 10 0.53 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.70442284656063 -30.5375 13 0.68 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.907867000834636 -16.6114 17 0.81 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.6448564737975433 -17.6369 14 1.00 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.181017864864475 -19.3626 7 0.47 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.813112935699173 -24.8236 17 1.00 - Best 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
22 2.5838861387704606 -1.2632 -29.867 13 13 10 0.53 0.50 0.80 0.80 - no geometry warning; 9 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 25.6 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
4 2.70442284656063 -1.34129 -30.5375 15 20 13 0.68 0.33 0.43 0.57 - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 24.9 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
6 2.907867000834636 -1.15827 -16.6114 14 22 17 0.81 0.53 0.55 0.55 - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 39.0 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
6 3.6448564737975433 -1.05551 -17.6369 16 18 14 1.00 0.58 0.67 0.75 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 37.2 Open pose
T14 — T14 1 poses · report selection_import_t14
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
15 4.181017864864475 -0.86664 -19.3626 8 11 7 0.47 0.00 0.20 0.20 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 31.9 Open pose
T10 — T10 1 poses · report selection_import_t10
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
4 4.813112935699173 -1.0527 -24.8236 15 19 17 1.00 0.46 0.45 0.55 - no geometry warning; 8 clashes; 3 protein clashes; high strain Δ 39.1 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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