FAIRMol

Z27504791

ID 455

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

SMILES: C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(S(N)(=O)=O)cc1

Formula: C19H20N4O4S | MW: 400.46000000000015

LogP: 1.3804999999999998 | TPSA: 135.01

HBA/HBD: 5/3 | RotB: 6

InChIKey: HHRFLQNTWASYFZ-GFCCVEGCSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Sulfonamide

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.920456-
DOCK_BASE_INTER_RANK-1.048390-
DOCK_BASE_INTER_RANK-0.916212-
DOCK_BASE_INTER_RANK-0.869779-
DOCK_BASE_INTER_RANK-0.894262-
DOCK_BASE_INTER_RANK-0.778701-
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_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.647672-
DOCK_FINAL_RANK3.360269-
DOCK_FINAL_RANK3.463701-
DOCK_FINAL_RANK2.791538-
DOCK_FINAL_RANK3.687891-
DOCK_FINAL_RANK4.325700-
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:ALA101-
DOCK_IFP::A:ALA1821-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL611-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:SER761-
DOCK_IFP::B:TYR2101-
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_OVERLAP0.619168-
DOCK_MAX_CLASH_OVERLAP0.619121-
DOCK_MAX_CLASH_OVERLAP0.666305-
DOCK_MAX_CLASH_OVERLAP0.619195-
DOCK_MAX_CLASH_OVERLAP0.619148-
DOCK_MAX_CLASH_OVERLAP0.634526-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.612903-
DOCK_PRE_RANK3.336185-
DOCK_PRE_RANK3.420159-
DOCK_PRE_RANK2.747653-
DOCK_PRE_RANK3.657909-
DOCK_PRE_RANK4.284081-
DOCK_PRIMARY_POSE_ID554-
DOCK_PRIMARY_POSE_ID3214-
DOCK_PRIMARY_POSE_ID3900-
DOCK_PRIMARY_POSE_ID10055-
DOCK_PRIMARY_POSE_ID11392-
DOCK_PRIMARY_POSE_ID12072-
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_t01-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA182;A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;A:SER227;A:TYR114;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:HIS182;A:ILE47;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:THR184;A:TYR57;A:VAL32;A:VAL33;A:VAL61-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ARG74;B:ASN208;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:SER76;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA363;A:ARG228;A:ARG287;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:LEU332;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDO=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ncc2ccccc2n1)NCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1nc(=O)c2ccccc2[nH]1)NCc1ccccc1-
DOCK_SCORE-26.237200-
DOCK_SCORE-25.921100-
DOCK_SCORE-22.990500-
DOCK_SCORE-23.867700-
DOCK_SCORE-23.798600-
DOCK_SCORE-23.092400-
DOCK_SCORE_INTER-25.772800-
DOCK_SCORE_INTER-29.354900-
DOCK_SCORE_INTER-25.653900-
DOCK_SCORE_INTER-24.353800-
DOCK_SCORE_INTER-25.039300-
DOCK_SCORE_INTER-21.803600-
DOCK_SCORE_INTER_KCAL-6.155730-
DOCK_SCORE_INTER_KCAL-7.011300-
DOCK_SCORE_INTER_KCAL-6.127331-
DOCK_SCORE_INTER_KCAL-5.816808-
DOCK_SCORE_INTER_KCAL-5.980537-
DOCK_SCORE_INTER_KCAL-5.207703-
DOCK_SCORE_INTER_NORM-0.920456-
DOCK_SCORE_INTER_NORM-1.048390-
DOCK_SCORE_INTER_NORM-0.916212-
DOCK_SCORE_INTER_NORM-0.869779-
DOCK_SCORE_INTER_NORM-0.894262-
DOCK_SCORE_INTER_NORM-0.778701-
DOCK_SCORE_INTRA-0.464456-
DOCK_SCORE_INTRA3.433860-
DOCK_SCORE_INTRA2.634640-
DOCK_SCORE_INTRA0.486127-
DOCK_SCORE_INTRA1.240790-
DOCK_SCORE_INTRA-1.288740-
DOCK_SCORE_INTRA_KCAL-0.110933-
DOCK_SCORE_INTRA_KCAL0.820164-
DOCK_SCORE_INTRA_KCAL0.629273-
DOCK_SCORE_INTRA_KCAL0.116109-
DOCK_SCORE_INTRA_KCAL0.296358-
DOCK_SCORE_INTRA_KCAL-0.307810-
DOCK_SCORE_INTRA_NORM-0.016588-
DOCK_SCORE_INTRA_NORM0.122638-
DOCK_SCORE_INTRA_NORM0.094094-
DOCK_SCORE_INTRA_NORM0.017362-
DOCK_SCORE_INTRA_NORM0.044314-
DOCK_SCORE_INTRA_NORM-0.046026-
DOCK_SCORE_KCAL-6.266650-
DOCK_SCORE_KCAL-6.191151-
DOCK_SCORE_KCAL-5.491189-
DOCK_SCORE_KCAL-5.700705-
DOCK_SCORE_KCAL-5.684200-
DOCK_SCORE_KCAL-5.515527-
DOCK_SCORE_NORM-0.937044-
DOCK_SCORE_NORM-0.925752-
DOCK_SCORE_NORM-0.821088-
DOCK_SCORE_NORM-0.852418-
DOCK_SCORE_NORM-0.849948-
DOCK_SCORE_NORM-0.824728-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.028810-
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_NORM0.001029-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H20N4O4S-
DOCK_SOURCE_FORMULAC19H20N4O4S-
DOCK_SOURCE_FORMULAC19H20N4O4S-
DOCK_SOURCE_FORMULAC19H20N4O4S-
DOCK_SOURCE_FORMULAC19H20N4O4S-
DOCK_SOURCE_FORMULAC19H20N4O4S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
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_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP1.380500-
DOCK_SOURCE_LOGP1.380500-
DOCK_SOURCE_LOGP1.792800-
DOCK_SOURCE_LOGP1.380500-
DOCK_SOURCE_LOGP1.380500-
DOCK_SOURCE_LOGP1.380500-
DOCK_SOURCE_MW400.460000-
DOCK_SOURCE_MW400.460000-
DOCK_SOURCE_MW400.460000-
DOCK_SOURCE_MW400.460000-
DOCK_SOURCE_MW400.460000-
DOCK_SOURCE_MW400.460000-
DOCK_SOURCE_NAMEZ27504791-
DOCK_SOURCE_NAMEZ27504791-
DOCK_SOURCE_NAMEZ27504791-
DOCK_SOURCE_NAMEZ27504791-
DOCK_SOURCE_NAMEZ27504791-
DOCK_SOURCE_NAMEZ27504791-
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_TPSA135.010000-
DOCK_SOURCE_TPSA135.010000-
DOCK_SOURCE_TPSA135.270000-
DOCK_SOURCE_TPSA135.010000-
DOCK_SOURCE_TPSA135.010000-
DOCK_SOURCE_TPSA135.010000-
DOCK_STRAIN_DELTA26.560808-
DOCK_STRAIN_DELTA19.322953-
DOCK_STRAIN_DELTA31.491923-
DOCK_STRAIN_DELTA31.672887-
DOCK_STRAIN_DELTA23.537428-
DOCK_STRAIN_DELTA30.464592-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT15-
DOCK_TARGETT17-
DOCK_TARGETT18-
EXACT_MASS400.12052611999997Da
FORMULAC19H20N4O4S-
HBA5-
HBD3-
LOGP1.3804999999999998-
MOL_WEIGHT400.46000000000015g/mol
QED_SCORE0.5743947083658002-
ROTATABLE_BONDS6-
TPSA135.01A^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
T01 T01 selection_import_t01 1
native pose available
 2.6476724389697357 -26.2372 19 0.90 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.791537985089909 -23.8677 8 0.62 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.3602686908640718 -25.9211 11 0.65 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.463700765775954 -22.9905 14 0.67 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.687891063104616 -23.7986 7 0.58 - Best pose
T18 T18 selection_import_t18 1
native pose available
 4.325699686745317 -23.0924 8 0.62 - Best pose
T01 — T01 1 poses · report selection_import_t01
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
554 2.6476724389697357 -0.920456 -26.2372 5 20 19 0.90 0.20 0.20 0.20 - no geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 26.6 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
569 2.791537985089909 -0.869779 -23.8677 7 11 8 0.62 - - - - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.7 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
504 3.3602686908640718 -1.04839 -25.9211 9 16 11 0.65 0.43 0.50 0.60 - no geometry warning; 11 clashes; 2 protein clashes; 1 severe cofactor-context clash 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
514 3.463700765775954 -0.916212 -22.9905 7 18 14 0.67 0.40 0.50 0.50 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.5 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
549 3.687891063104616 -0.894262 -23.7986 9 17 7 0.58 0.00 0.00 0.00 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 23.5 Open pose
T18 — T18 1 poses · report selection_import_t18
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
551 4.325699686745317 -0.778701 -23.0924 5 12 8 0.62 - - - - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 30.5 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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