FAIRMol

Z966775152

ID 2277

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: Oc1ccc(-c2nc(O)c3ccccc3n2)cc1O

Formula: C14H10N2O3 | MW: 254.24500000000003

LogP: 2.4136 | TPSA: 86.47000000000001

HBA/HBD: 5/3 | RotB: 1

InChIKey: VQZGOTKVGJAWAS-UHFFFAOYSA-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

Catechol ATP mimic pyrimidine H-bond acceptor N ×2 H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.517560-
DOCK_BASE_INTER_RANK-1.349710-
DOCK_BASE_INTER_RANK-1.270250-
DOCK_BASE_INTER_RANK-1.325370-
DOCK_BASE_INTER_RANK-1.442520-
DOCK_BASE_INTER_RANK-1.454940-
DOCK_BASE_INTER_RANK-1.295100-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK3.760884-
DOCK_FINAL_RANK1.774607-
DOCK_FINAL_RANK3.183517-
DOCK_FINAL_RANK3.087297-
DOCK_FINAL_RANK3.015904-
DOCK_FINAL_RANK3.886431-
DOCK_FINAL_RANK2.989051-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
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:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::D:ARG2871-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.644471-
DOCK_MAX_CLASH_OVERLAP0.644490-
DOCK_MAX_CLASH_OVERLAP0.644499-
DOCK_MAX_CLASH_OVERLAP0.615525-
DOCK_MAX_CLASH_OVERLAP0.644373-
DOCK_MAX_CLASH_OVERLAP0.644329-
DOCK_MAX_CLASH_OVERLAP0.615539-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.742333-
DOCK_PRE_RANK1.749477-
DOCK_PRE_RANK3.161564-
DOCK_PRE_RANK3.070622-
DOCK_PRE_RANK2.991625-
DOCK_PRE_RANK3.858000-
DOCK_PRE_RANK2.975153-
DOCK_PRIMARY_POSE_ID3310-
DOCK_PRIMARY_POSE_ID6017-
DOCK_PRIMARY_POSE_ID6714-
DOCK_PRIMARY_POSE_ID7398-
DOCK_PRIMARY_POSE_ID8061-
DOCK_PRIMARY_POSE_ID8750-
DOCK_PRIMARY_POSE_ID14184-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:THR184;A:TYR194;A:TYR283;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE238;A:PRO275;A:SER200;A:TYR278;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(-c2ncc3ccccc3n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ncc3ccccc3n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ncc3ccccc3n2)cc1-
DOCK_SCAFFOLDO=c1nc(-c2ccccc2)[nH]c2ccccc12-
DOCK_SCAFFOLDc1ccc(-c2ncc3ccccc3n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ncc3ccccc3n2)cc1-
DOCK_SCAFFOLDO=c1nc(-c2ccccc2)[nH]c2ccccc12-
DOCK_SCORE-26.966800-
DOCK_SCORE-23.352500-
DOCK_SCORE-21.032600-
DOCK_SCORE-23.388700-
DOCK_SCORE-25.097900-
DOCK_SCORE-23.815800-
DOCK_SCORE-22.633700-
DOCK_SCORE_INTER-28.833600-
DOCK_SCORE_INTER-25.644500-
DOCK_SCORE_INTER-24.134700-
DOCK_SCORE_INTER-25.182000-
DOCK_SCORE_INTER-27.407900-
DOCK_SCORE_INTER-27.644000-
DOCK_SCORE_INTER-24.606900-
DOCK_SCORE_INTER_KCAL-6.886790-
DOCK_SCORE_INTER_KCAL-6.125086-
DOCK_SCORE_INTER_KCAL-5.764477-
DOCK_SCORE_INTER_KCAL-6.014620-
DOCK_SCORE_INTER_KCAL-6.546267-
DOCK_SCORE_INTER_KCAL-6.602659-
DOCK_SCORE_INTER_KCAL-5.877260-
DOCK_SCORE_INTER_NORM-1.517560-
DOCK_SCORE_INTER_NORM-1.349710-
DOCK_SCORE_INTER_NORM-1.270250-
DOCK_SCORE_INTER_NORM-1.325370-
DOCK_SCORE_INTER_NORM-1.442520-
DOCK_SCORE_INTER_NORM-1.454940-
DOCK_SCORE_INTER_NORM-1.295100-
DOCK_SCORE_INTRA1.866800-
DOCK_SCORE_INTRA2.292020-
DOCK_SCORE_INTRA3.102100-
DOCK_SCORE_INTRA1.793310-
DOCK_SCORE_INTRA2.310010-
DOCK_SCORE_INTRA3.828120-
DOCK_SCORE_INTRA1.973160-
DOCK_SCORE_INTRA_KCAL0.445878-
DOCK_SCORE_INTRA_KCAL0.547440-
DOCK_SCORE_INTRA_KCAL0.740924-
DOCK_SCORE_INTRA_KCAL0.428325-
DOCK_SCORE_INTRA_KCAL0.551737-
DOCK_SCORE_INTRA_KCAL0.914331-
DOCK_SCORE_INTRA_KCAL0.471281-
DOCK_SCORE_INTRA_NORM0.098253-
DOCK_SCORE_INTRA_NORM0.120633-
DOCK_SCORE_INTRA_NORM0.163269-
DOCK_SCORE_INTRA_NORM0.094385-
DOCK_SCORE_INTRA_NORM0.121579-
DOCK_SCORE_INTRA_NORM0.201480-
DOCK_SCORE_INTRA_NORM0.103851-
DOCK_SCORE_KCAL-6.440912-
DOCK_SCORE_KCAL-5.577651-
DOCK_SCORE_KCAL-5.023552-
DOCK_SCORE_KCAL-5.586297-
DOCK_SCORE_KCAL-5.994533-
DOCK_SCORE_KCAL-5.688309-
DOCK_SCORE_KCAL-5.405969-
DOCK_SCORE_NORM-1.419310-
DOCK_SCORE_NORM-1.229080-
DOCK_SCORE_NORM-1.106980-
DOCK_SCORE_NORM-1.230980-
DOCK_SCORE_NORM-1.320940-
DOCK_SCORE_NORM-1.253460-
DOCK_SCORE_NORM-1.191250-
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_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_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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC14H10N2O3-
DOCK_SOURCE_FORMULAC14H10N2O3-
DOCK_SOURCE_FORMULAC14H10N2O3-
DOCK_SOURCE_FORMULAC14H10N2O3-
DOCK_SOURCE_FORMULAC14H10N2O3-
DOCK_SOURCE_FORMULAC14H10N2O3-
DOCK_SOURCE_FORMULAC14H10N2O3-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA4.000000-
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_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_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP2.413600-
DOCK_SOURCE_LOGP2.413600-
DOCK_SOURCE_LOGP2.413600-
DOCK_SOURCE_LOGP2.001300-
DOCK_SOURCE_LOGP2.413600-
DOCK_SOURCE_LOGP2.413600-
DOCK_SOURCE_LOGP2.001300-
DOCK_SOURCE_MW254.245000-
DOCK_SOURCE_MW254.245000-
DOCK_SOURCE_MW254.245000-
DOCK_SOURCE_MW254.245000-
DOCK_SOURCE_MW254.245000-
DOCK_SOURCE_MW254.245000-
DOCK_SOURCE_MW254.245000-
DOCK_SOURCE_NAMEZ966775152-
DOCK_SOURCE_NAMEZ966775152-
DOCK_SOURCE_NAMEZ966775152-
DOCK_SOURCE_NAMEZ966775152-
DOCK_SOURCE_NAMEZ966775152-
DOCK_SOURCE_NAMEZ966775152-
DOCK_SOURCE_NAMEZ966775152-
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_RINGS3.000000-
DOCK_SOURCE_TPSA86.470000-
DOCK_SOURCE_TPSA86.470000-
DOCK_SOURCE_TPSA86.470000-
DOCK_SOURCE_TPSA86.210000-
DOCK_SOURCE_TPSA86.470000-
DOCK_SOURCE_TPSA86.470000-
DOCK_SOURCE_TPSA86.210000-
DOCK_STRAIN_DELTA14.614142-
DOCK_STRAIN_DELTA20.120003-
DOCK_STRAIN_DELTA17.617188-
DOCK_STRAIN_DELTA12.769669-
DOCK_STRAIN_DELTA19.473479-
DOCK_STRAIN_DELTA22.489322-
DOCK_STRAIN_DELTA9.702094-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT21-
EXACT_MASS254.06914218Da
FORMULAC14H10N2O3-
HBA5-
HBD3-
LOGP2.4136-
MOL_WEIGHT254.24500000000003g/mol
QED_SCORE0.5804032936971871-
ROTATABLE_BONDS1-
TPSA86.47000000000001A^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 1
native pose available
 1.774607054232465 -23.3525 10 0.48 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.9890510231618737 -22.6337 10 0.71 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.0159037591829456 -25.0979 12 0.75 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.0872971814603587 -23.3887 13 0.72 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.1835171244642915 -21.0326 12 0.71 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.7608836455983226 -26.9668 10 0.59 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.8864306304714464 -23.8158 14 0.74 - Best 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
599 1.774607054232465 -1.34971 -23.3525 7 13 10 0.48 0.00 0.17 0.17 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 20.1 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
626 2.9890510231618737 -1.2951 -22.6337 10 15 10 0.71 0.25 0.33 0.50 - no geometry warning; 9 clashes; 2 protein clashes 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
609 3.0159037591829456 -1.44252 -25.0979 8 12 12 0.75 0.58 0.50 0.50 - no geometry warning; 11 clashes; 2 protein clashes Open 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
624 3.0872971814603587 -1.32537 -23.3887 7 13 13 0.72 0.60 0.60 0.75 - no geometry warning; 11 clashes; 2 protein clashes 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
618 3.1835171244642915 -1.27025 -21.0326 7 13 12 0.71 0.38 0.45 0.45 - no geometry warning; 9 clashes; 2 protein clashes Open pose
T05 — T05 1 poses · report selection_import_t05
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
600 3.7608836455983226 -1.51756 -26.9668 8 14 10 0.59 0.29 0.33 0.40 - no geometry warning; 9 clashes; 3 protein clashes; 1 cofactor-context clash 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
620 3.8864306304714464 -1.45494 -23.8158 7 16 14 0.74 0.44 0.57 0.57 - no geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 22.5 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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