FAIRMol

Z44857448

ID 2257

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

SMILES: O=[N+](O)c1cc(Cl)cc(/C=N/N/C(O)=C2/C=CC=C/C2=N\S(=O)(=O)c2cccs2)c1O

Formula: C18H14ClN4O6S2+ | MW: 481.91900000000015

LogP: 3.5557000000000016 | TPSA: 151.66

HBA/HBD: 8/4 | RotB: 6

InChIKey: DYXUMVKGUWTJEC-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Aza-Michael acceptor H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol Chlorine Imine ×2 Alkene ×3 Enol ether Dienophile ×2

Ring system

Benzene Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.962492-
DOCK_BASE_INTER_RANK-0.863640-
DOCK_BASE_INTER_RANK-0.724649-
DOCK_BASE_INTER_RANK-1.042380-
DOCK_BASE_INTER_RANK-0.652702-
DOCK_BASE_INTER_RANK-1.130840-
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_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.344971-
DOCK_FINAL_RANK2.778427-
DOCK_FINAL_RANK3.826417-
DOCK_FINAL_RANK1.717832-
DOCK_FINAL_RANK4.645332-
DOCK_FINAL_RANK4.658123-
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:ALA241-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA481-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP2311-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU511-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS601-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ALA3381-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS611-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_MAX_CLASH_OVERLAP0.604764-
DOCK_MAX_CLASH_OVERLAP0.625623-
DOCK_MAX_CLASH_OVERLAP0.623930-
DOCK_MAX_CLASH_OVERLAP0.606445-
DOCK_MAX_CLASH_OVERLAP0.624047-
DOCK_MAX_CLASH_OVERLAP0.654680-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.125253-
DOCK_PRE_RANK2.665282-
DOCK_PRE_RANK3.702017-
DOCK_PRE_RANK1.515670-
DOCK_PRE_RANK4.505838-
DOCK_PRE_RANK4.528485-
DOCK_PRIMARY_POSE_ID3118-
DOCK_PRIMARY_POSE_ID7887-
DOCK_PRIMARY_POSE_ID11335-
DOCK_PRIMARY_POSE_ID12619-
DOCK_PRIMARY_POSE_ID13344-
DOCK_PRIMARY_POSE_ID14691-
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_t12-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:TYR283;A:VAL228;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ALA365;A:ARG361;A:ASP231;A:CYS375;A:FAD501;A:GLY229;A:GLY376;A:HIS359;A:HIS428;A:ILE378;A:LEU332;A:LEU334;A:LYS60;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362;A:VAL366-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER14;C:SER162;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA48;A:ALA70;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LEU39;A:LEU51;A:LYS127;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=S(=O)(N=C1C=CC=CC1=CNN=Cc1ccccc1)c1cccs1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCAFFOLDO=S(=O)(N=C1C=CC=CC1=CNN=Cc1ccccc1)c1cccs1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCORE-27.821100-
DOCK_SCORE-25.863400-
DOCK_SCORE-16.447300-
DOCK_SCORE-27.247900-
DOCK_SCORE-13.980100-
DOCK_SCORE-29.998900-
DOCK_SCORE_INTER-29.837300-
DOCK_SCORE_INTER-26.772800-
DOCK_SCORE_INTER-22.464100-
DOCK_SCORE_INTER-32.313700-
DOCK_SCORE_INTER-20.233800-
DOCK_SCORE_INTER-35.056100-
DOCK_SCORE_INTER_KCAL-7.126520-
DOCK_SCORE_INTER_KCAL-6.394576-
DOCK_SCORE_INTER_KCAL-5.365460-
DOCK_SCORE_INTER_KCAL-7.717998-
DOCK_SCORE_INTER_KCAL-4.832762-
DOCK_SCORE_INTER_KCAL-8.373009-
DOCK_SCORE_INTER_NORM-0.962492-
DOCK_SCORE_INTER_NORM-0.863640-
DOCK_SCORE_INTER_NORM-0.724649-
DOCK_SCORE_INTER_NORM-1.042380-
DOCK_SCORE_INTER_NORM-0.652702-
DOCK_SCORE_INTER_NORM-1.130840-
DOCK_SCORE_INTRA2.016160-
DOCK_SCORE_INTRA0.909488-
DOCK_SCORE_INTRA6.016820-
DOCK_SCORE_INTRA5.060720-
DOCK_SCORE_INTRA6.253650-
DOCK_SCORE_INTRA4.903750-
DOCK_SCORE_INTRA_KCAL0.481552-
DOCK_SCORE_INTRA_KCAL0.217228-
DOCK_SCORE_INTRA_KCAL1.437093-
DOCK_SCORE_INTRA_KCAL1.208733-
DOCK_SCORE_INTRA_KCAL1.493659-
DOCK_SCORE_INTRA_KCAL1.171241-
DOCK_SCORE_INTRA_NORM0.065037-
DOCK_SCORE_INTRA_NORM0.029338-
DOCK_SCORE_INTRA_NORM0.194091-
DOCK_SCORE_INTRA_NORM0.163249-
DOCK_SCORE_INTRA_NORM0.201731-
DOCK_SCORE_INTRA_NORM0.158186-
DOCK_SCORE_KCAL-6.644958-
DOCK_SCORE_KCAL-6.177370-
DOCK_SCORE_KCAL-3.928372-
DOCK_SCORE_KCAL-6.508052-
DOCK_SCORE_KCAL-3.339091-
DOCK_SCORE_KCAL-7.165117-
DOCK_SCORE_NORM-0.897455-
DOCK_SCORE_NORM-0.834302-
DOCK_SCORE_NORM-0.530558-
DOCK_SCORE_NORM-0.878963-
DOCK_SCORE_NORM-0.450971-
DOCK_SCORE_NORM-0.967706-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.005072-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.153408-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000164-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.004949-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_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_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H14ClN4O6S2+-
DOCK_SOURCE_FORMULAC18H14ClN4O6S2+-
DOCK_SOURCE_FORMULAC18H14ClN4O6S2+-
DOCK_SOURCE_FORMULAC18H14ClN4O6S2+-
DOCK_SOURCE_FORMULAC18H14ClN4O6S2+-
DOCK_SOURCE_FORMULAC18H14ClN4O6S2+-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
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_LOGP3.555700-
DOCK_SOURCE_LOGP3.471400-
DOCK_SOURCE_LOGP3.471400-
DOCK_SOURCE_LOGP3.555700-
DOCK_SOURCE_LOGP3.471400-
DOCK_SOURCE_LOGP3.471400-
DOCK_SOURCE_MW481.919000-
DOCK_SOURCE_MW481.919000-
DOCK_SOURCE_MW481.919000-
DOCK_SOURCE_MW481.919000-
DOCK_SOURCE_MW481.919000-
DOCK_SOURCE_MW481.919000-
DOCK_SOURCE_NAMEZ44857448-
DOCK_SOURCE_NAMEZ44857448-
DOCK_SOURCE_NAMEZ44857448-
DOCK_SOURCE_NAMEZ44857448-
DOCK_SOURCE_NAMEZ44857448-
DOCK_SOURCE_NAMEZ44857448-
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_TPSA151.660000-
DOCK_SOURCE_TPSA148.170000-
DOCK_SOURCE_TPSA148.170000-
DOCK_SOURCE_TPSA151.660000-
DOCK_SOURCE_TPSA148.170000-
DOCK_SOURCE_TPSA148.170000-
DOCK_STRAIN_DELTA98.843517-
DOCK_STRAIN_DELTA60.747971-
DOCK_STRAIN_DELTA64.901546-
DOCK_STRAIN_DELTA92.667046-
DOCK_STRAIN_DELTA70.387848-
DOCK_STRAIN_DELTA66.814611-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT05-
DOCK_TARGETT12-
DOCK_TARGETT17-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS481.00378026808994Da
FORMULAC18H14ClN4O6S2+-
HBA8-
HBD4-
LOGP3.5557000000000016-
MOL_WEIGHT481.91900000000015g/mol
QED_SCORE0.27940539280996385-
ROTATABLE_BONDS6-
TPSA151.66A^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
 1.7178316105066913 -27.2479 7 0.26 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.77842743044837 -25.8634 13 0.81 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.3449708047087374 -27.8211 12 0.71 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.826417372388749 -16.4473 10 0.83 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.645331827781998 -13.9801 6 0.75 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.6581234930451165 -29.9989 11 0.52 - 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
418 1.7178316105066913 -1.04238 -27.2479 9 19 7 0.26 0.17 0.40 0.25 - no geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 92.7 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
435 2.77842743044837 -0.86364 -25.8634 9 14 13 0.81 0.50 0.50 0.50 - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 60.7 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
408 3.3449708047087374 -0.962492 -27.8211 7 14 12 0.71 0.14 0.17 0.40 - no geometry warning; 10 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 98.8 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
492 3.826417372388749 -0.724649 -16.4473 7 22 10 0.83 0.00 0.00 1.00 - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 64.9 Open pose
T20 — T20 1 poses · report selection_import_t20
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
465 4.645331827781998 -0.652702 -13.9801 7 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 8 clashes; 3 protein clashes; high strain Δ 70.4 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
453 4.6581234930451165 -1.13084 -29.9989 10 21 11 0.52 0.40 0.36 0.45 - no geometry warning; 12 clashes; 3 protein clashes; high strain Δ 66.8 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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