FAIRMol

Z49613256

ID 2058

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

SMILES: O=C(N/N=C\c1ccccc1O)/C(O)=N/N=C/c1ccccc1O

Formula: C16H14N4O4 | MW: 326.312

LogP: 1.5385 | TPSA: 126.87

HBA/HBD: 6/4 | RotB: 4

InChIKey: PUMOTLVCXKMSQH-BUOZRGFLSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Metal chelator ×2

Functional group

Carbonyl Amide Phenol ×2 Imine ×3

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.196290-
DOCK_BASE_INTER_RANK-1.371220-
DOCK_BASE_INTER_RANK-1.044580-
DOCK_BASE_INTER_RANK-1.050560-
DOCK_BASE_INTER_RANK-1.381850-
DOCK_BASE_INTER_RANK-1.068700-
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_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.517399-
DOCK_FINAL_RANK0.067938-
DOCK_FINAL_RANK2.649543-
DOCK_FINAL_RANK3.945865-
DOCK_FINAL_RANK2.321576-
DOCK_FINAL_RANK1.195944-
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:ALA151-
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:ARG171-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LYS161-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
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:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
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_OVERLAP0.668491-
DOCK_MAX_CLASH_OVERLAP0.711862-
DOCK_MAX_CLASH_OVERLAP0.622072-
DOCK_MAX_CLASH_OVERLAP0.673649-
DOCK_MAX_CLASH_OVERLAP0.679886-
DOCK_MAX_CLASH_OVERLAP0.699874-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.459439-
DOCK_PRE_RANK-0.001534-
DOCK_PRE_RANK2.591360-
DOCK_PRE_RANK3.882121-
DOCK_PRE_RANK2.241553-
DOCK_PRE_RANK1.136070-
DOCK_PRIMARY_POSE_ID3302-
DOCK_PRIMARY_POSE_ID4660-
DOCK_PRIMARY_POSE_ID6706-
DOCK_PRIMARY_POSE_ID7395-
DOCK_PRIMARY_POSE_ID12807-
DOCK_PRIMARY_POSE_ID14180-
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_t07-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU226;A:LYS16;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSC:ALA365;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(C=NN=Cc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(C=NN=Cc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(C=NN=Cc1ccccc1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)C(=O)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(C=NN=Cc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(C=NN=Cc1ccccc1)NN=Cc1ccccc1-
DOCK_SCORE-37.581700-
DOCK_SCORE-32.490200-
DOCK_SCORE-32.345400-
DOCK_SCORE-15.005700-
DOCK_SCORE-36.015100-
DOCK_SCORE-29.464900-
DOCK_SCORE_INTER-28.711000-
DOCK_SCORE_INTER-32.909400-
DOCK_SCORE_INTER-25.069800-
DOCK_SCORE_INTER-25.213400-
DOCK_SCORE_INTER-33.164400-
DOCK_SCORE_INTER-25.648800-
DOCK_SCORE_INTER_KCAL-6.857508-
DOCK_SCORE_INTER_KCAL-7.860279-
DOCK_SCORE_INTER_KCAL-5.987821-
DOCK_SCORE_INTER_KCAL-6.022120-
DOCK_SCORE_INTER_KCAL-7.921184-
DOCK_SCORE_INTER_KCAL-6.126113-
DOCK_SCORE_INTER_NORM-1.196290-
DOCK_SCORE_INTER_NORM-1.371220-
DOCK_SCORE_INTER_NORM-1.044580-
DOCK_SCORE_INTER_NORM-1.050560-
DOCK_SCORE_INTER_NORM-1.381850-
DOCK_SCORE_INTER_NORM-1.068700-
DOCK_SCORE_INTRA-8.870770-
DOCK_SCORE_INTRA0.419180-
DOCK_SCORE_INTRA-7.275580-
DOCK_SCORE_INTRA10.207700-
DOCK_SCORE_INTRA-2.850690-
DOCK_SCORE_INTRA-3.816110-
DOCK_SCORE_INTRA_KCAL-2.118748-
DOCK_SCORE_INTRA_KCAL0.100119-
DOCK_SCORE_INTRA_KCAL-1.737743-
DOCK_SCORE_INTRA_KCAL2.438068-
DOCK_SCORE_INTRA_KCAL-0.680876-
DOCK_SCORE_INTRA_KCAL-0.911463-
DOCK_SCORE_INTRA_NORM-0.369615-
DOCK_SCORE_INTRA_NORM0.017466-
DOCK_SCORE_INTRA_NORM-0.303149-
DOCK_SCORE_INTRA_NORM0.425320-
DOCK_SCORE_INTRA_NORM-0.118779-
DOCK_SCORE_INTRA_NORM-0.159005-
DOCK_SCORE_KCAL-8.976239-
DOCK_SCORE_KCAL-7.760154-
DOCK_SCORE_KCAL-7.725569-
DOCK_SCORE_KCAL-3.584051-
DOCK_SCORE_KCAL-8.602063-
DOCK_SCORE_KCAL-7.037574-
DOCK_SCORE_NORM-1.565910-
DOCK_SCORE_NORM-1.353760-
DOCK_SCORE_NORM-1.347720-
DOCK_SCORE_NORM-0.625237-
DOCK_SCORE_NORM-1.500630-
DOCK_SCORE_NORM-1.227700-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_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_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H14N4O4-
DOCK_SOURCE_FORMULAC16H14N4O4-
DOCK_SOURCE_FORMULAC16H14N4O4-
DOCK_SOURCE_FORMULAC16H14N4O4-
DOCK_SOURCE_FORMULAC16H14N4O4-
DOCK_SOURCE_FORMULAC16H14N4O4-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
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_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.538500-
DOCK_SOURCE_LOGP1.538500-
DOCK_SOURCE_LOGP2.378800-
DOCK_SOURCE_LOGP0.698200-
DOCK_SOURCE_LOGP1.538500-
DOCK_SOURCE_LOGP1.538500-
DOCK_SOURCE_MW326.312000-
DOCK_SOURCE_MW326.312000-
DOCK_SOURCE_MW326.312000-
DOCK_SOURCE_MW326.312000-
DOCK_SOURCE_MW326.312000-
DOCK_SOURCE_MW326.312000-
DOCK_SOURCE_NAMEZ49613256-
DOCK_SOURCE_NAMEZ49613256-
DOCK_SOURCE_NAMEZ49613256-
DOCK_SOURCE_NAMEZ49613256-
DOCK_SOURCE_NAMEZ49613256-
DOCK_SOURCE_NAMEZ49613256-
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_TPSA126.870000-
DOCK_SOURCE_TPSA126.870000-
DOCK_SOURCE_TPSA130.360000-
DOCK_SOURCE_TPSA123.380000-
DOCK_SOURCE_TPSA126.870000-
DOCK_SOURCE_TPSA126.870000-
DOCK_STRAIN_DELTA38.539014-
DOCK_STRAIN_DELTA43.603814-
DOCK_STRAIN_DELTA38.640994-
DOCK_STRAIN_DELTA41.130465-
DOCK_STRAIN_DELTA47.973748-
DOCK_STRAIN_DELTA39.408597-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS326.10150492799994Da
FORMULAC16H14N4O4-
HBA6-
HBD4-
LOGP1.5385-
MOL_WEIGHT326.312g/mol
QED_SCORE0.3858925432007058-
ROTATABLE_BONDS4-
TPSA126.87A^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
T07 T07 selection_import_t07 1
native pose available
 0.067938204709174 -32.4902 12 0.63 - Best pose
T21 T21 selection_import_t21 1
native pose available
 1.1959443571032502 -29.4649 12 0.86 - Best pose
T05 T05 selection_import_t05 1
native pose available
 1.5173985335030495 -37.5817 9 0.53 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.321576433442885 -36.0151 7 0.26 - Best pose
T10 T10 selection_import_t10 1
native pose available
 2.649542773492627 -32.3454 14 0.82 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.945865475066838 -15.0057 12 0.67 - Best pose
T07 — T07 1 poses · report selection_import_t07
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
597 0.067938204709174 -1.37122 -32.4902 6 16 12 0.63 0.50 0.40 0.40 - no geometry warning; 9 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 43.6 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
622 1.1959443571032502 -1.0687 -29.4649 13 16 12 0.86 0.50 0.56 0.75 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 39.4 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
592 1.5173985335030495 -1.19629 -37.5817 10 13 9 0.53 0.29 0.33 0.60 - no geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 38.5 Open 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
606 2.321576433442885 -1.38185 -36.0151 11 17 7 0.26 0.17 0.40 0.25 - no geometry warning; 10 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 48.0 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
610 2.649542773492627 -1.04458 -32.3454 14 15 14 0.82 0.46 0.36 0.36 - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 38.6 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
621 3.945865475066838 -1.05056 -15.0057 11 12 12 0.67 0.80 0.80 0.75 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 41.1 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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