FAIRMol

Z24132888

ID 1990

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

SMILES: Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(NC(N)=O)cc2)c2ccccc2)cc1Cl

Formula: C23H20ClN3O4 | MW: 437.8830000000001

LogP: 4.6758200000000025 | TPSA: 110.52000000000001

HBA/HBD: 4/3 | RotB: 6

InChIKey: QHHAGKKNDWKSAB-HXUWFJFHSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl ×3 Amide ×3 Ester Primary amine Secondary amine ×2 Chlorine Urea Ether

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.946247-
DOCK_BASE_INTER_RANK-0.849606-
DOCK_BASE_INTER_RANK-1.129650-
DOCK_BASE_INTER_RANK-0.765663-
DOCK_BASE_INTER_RANK-0.867518-
DOCK_BASE_INTER_RANK-0.772745-
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_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK0.914229-
DOCK_FINAL_RANK1.157994-
DOCK_FINAL_RANK1.571794-
DOCK_FINAL_RANK4.039848-
DOCK_FINAL_RANK3.754933-
DOCK_FINAL_RANK2.542688-
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:ALA2091-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG1831-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER891-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
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_OVERLAP0.615691-
DOCK_MAX_CLASH_OVERLAP0.615822-
DOCK_MAX_CLASH_OVERLAP0.615813-
DOCK_MAX_CLASH_OVERLAP0.615754-
DOCK_MAX_CLASH_OVERLAP0.615730-
DOCK_MAX_CLASH_OVERLAP0.615766-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.837951-
DOCK_PRE_RANK1.125678-
DOCK_PRE_RANK1.517203-
DOCK_PRE_RANK4.002493-
DOCK_PRE_RANK3.706395-
DOCK_PRE_RANK2.519563-
DOCK_PRIMARY_POSE_ID3084-
DOCK_PRIMARY_POSE_ID3776-
DOCK_PRIMARY_POSE_ID4442-
DOCK_PRIMARY_POSE_ID7169-
DOCK_PRIMARY_POSE_ID9991-
DOCK_PRIMARY_POSE_ID10651-
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_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER112;A:SER227;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG183;A:ARG59;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR184;A:THR86;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA77;A:ALA90;A:ARG74;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDO=C(OC(C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(OC(C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(OC(C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(OC(C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(OC(C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(OC(C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCORE-15.197600-
DOCK_SCORE-17.579300-
DOCK_SCORE-20.703300-
DOCK_SCORE-20.361800-
DOCK_SCORE-15.181200-
DOCK_SCORE-23.002200-
DOCK_SCORE_INTER-29.333700-
DOCK_SCORE_INTER-26.337800-
DOCK_SCORE_INTER-35.019100-
DOCK_SCORE_INTER-23.735500-
DOCK_SCORE_INTER-26.893100-
DOCK_SCORE_INTER-23.955100-
DOCK_SCORE_INTER_KCAL-7.006237-
DOCK_SCORE_INTER_KCAL-6.290678-
DOCK_SCORE_INTER_KCAL-8.364172-
DOCK_SCORE_INTER_KCAL-5.669129-
DOCK_SCORE_INTER_KCAL-6.423309-
DOCK_SCORE_INTER_KCAL-5.721580-
DOCK_SCORE_INTER_NORM-0.946247-
DOCK_SCORE_INTER_NORM-0.849606-
DOCK_SCORE_INTER_NORM-1.129650-
DOCK_SCORE_INTER_NORM-0.765663-
DOCK_SCORE_INTER_NORM-0.867518-
DOCK_SCORE_INTER_NORM-0.772745-
DOCK_SCORE_INTRA14.136100-
DOCK_SCORE_INTRA7.811750-
DOCK_SCORE_INTRA14.315800-
DOCK_SCORE_INTRA3.373780-
DOCK_SCORE_INTRA10.971500-
DOCK_SCORE_INTRA0.882573-
DOCK_SCORE_INTRA_KCAL3.376351-
DOCK_SCORE_INTRA_KCAL1.865805-
DOCK_SCORE_INTRA_KCAL3.419272-
DOCK_SCORE_INTRA_KCAL0.805814-
DOCK_SCORE_INTRA_KCAL2.620499-
DOCK_SCORE_INTRA_KCAL0.210799-
DOCK_SCORE_INTRA_NORM0.456002-
DOCK_SCORE_INTRA_NORM0.251992-
DOCK_SCORE_INTRA_NORM0.461800-
DOCK_SCORE_INTRA_NORM0.108832-
DOCK_SCORE_INTRA_NORM0.353918-
DOCK_SCORE_INTRA_NORM0.028470-
DOCK_SCORE_KCAL-3.629886-
DOCK_SCORE_KCAL-4.198745-
DOCK_SCORE_KCAL-4.944900-
DOCK_SCORE_KCAL-4.863334-
DOCK_SCORE_KCAL-3.625969-
DOCK_SCORE_KCAL-5.493983-
DOCK_SCORE_NORM-0.490245-
DOCK_SCORE_NORM-0.567076-
DOCK_SCORE_NORM-0.667848-
DOCK_SCORE_NORM-0.656831-
DOCK_SCORE_NORM-0.489716-
DOCK_SCORE_NORM-0.742008-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.946684-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.740421-
DOCK_SCORE_RESTR0.070297-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.030538-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.023885-
DOCK_SCORE_RESTR_NORM0.002268-
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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H20ClN3O4-
DOCK_SOURCE_FORMULAC23H20ClN3O4-
DOCK_SOURCE_FORMULAC23H20ClN3O4-
DOCK_SOURCE_FORMULAC23H20ClN3O4-
DOCK_SOURCE_FORMULAC23H20ClN3O4-
DOCK_SOURCE_FORMULAC23H20ClN3O4-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
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_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_LOGP4.675820-
DOCK_SOURCE_LOGP4.675820-
DOCK_SOURCE_LOGP4.675820-
DOCK_SOURCE_LOGP4.675820-
DOCK_SOURCE_LOGP4.675820-
DOCK_SOURCE_LOGP4.675820-
DOCK_SOURCE_MW437.883000-
DOCK_SOURCE_MW437.883000-
DOCK_SOURCE_MW437.883000-
DOCK_SOURCE_MW437.883000-
DOCK_SOURCE_MW437.883000-
DOCK_SOURCE_MW437.883000-
DOCK_SOURCE_NAMEZ24132888-
DOCK_SOURCE_NAMEZ24132888-
DOCK_SOURCE_NAMEZ24132888-
DOCK_SOURCE_NAMEZ24132888-
DOCK_SOURCE_NAMEZ24132888-
DOCK_SOURCE_NAMEZ24132888-
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_TPSA110.520000-
DOCK_SOURCE_TPSA110.520000-
DOCK_SOURCE_TPSA110.520000-
DOCK_SOURCE_TPSA110.520000-
DOCK_SOURCE_TPSA110.520000-
DOCK_SOURCE_TPSA110.520000-
DOCK_STRAIN_DELTA46.445880-
DOCK_STRAIN_DELTA25.047352-
DOCK_STRAIN_DELTA36.977439-
DOCK_STRAIN_DELTA28.084221-
DOCK_STRAIN_DELTA34.051096-
DOCK_STRAIN_DELTA18.569722-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS437.1142338Da
FORMULAC23H20ClN3O4-
HBA4-
HBD3-
LOGP4.6758200000000025-
MOL_WEIGHT437.8830000000001g/mol
QED_SCORE0.48612318011655803-
ROTATABLE_BONDS6-
TPSA110.52000000000001A^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
T05 T05 selection_import_t05 1
native pose available
 0.9142285008841533 -15.1976 14 0.82 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.1579939788406024 -17.5793 19 0.90 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.5717938515166427 -20.7033 16 0.84 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.542688235109596 -23.0022 9 0.75 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.754932846913862 -15.1812 9 0.69 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.039848054099025 -20.3618 12 0.67 - Best 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
374 0.9142285008841533 -0.946247 -15.1976 8 17 14 0.82 0.43 0.50 0.60 - no geometry warning; 13 clashes; 2 protein contact clashes; 3 severe cofactor-context clashes; high strain Δ 46.4 Open pose
T06 — T06 1 poses · report selection_import_t06
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
390 1.1579939788406024 -0.849606 -17.5793 8 22 19 0.90 0.60 0.75 0.75 - no geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 25.0 Open 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
379 1.5717938515166427 -1.12965 -20.7033 7 16 16 0.84 0.50 0.40 0.40 - no geometry warning; 15 clashes; 6 protein contact clashes; 3 cofactor-context clashes; high strain Δ 37.0 Open pose
T16 — T16 1 poses · report selection_import_t16
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
486 2.542688235109596 -0.772745 -23.0022 3 16 9 0.75 - - - - no geometry warning; 16 clashes; 1 protein clash Open pose
T15 — T15 1 poses · report selection_import_t15
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
505 3.754932846913862 -0.867518 -15.1812 3 15 9 0.69 - - - - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 34.1 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
395 4.039848054099025 -0.765663 -20.3618 4 12 12 0.67 0.40 0.60 0.75 - no geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 28.1 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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