FAIRMol

Z223755400

ID 1457

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

SMILES: NC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1

Formula: C24H19N3O2 | MW: 381.43500000000006

LogP: 3.8582000000000027 | TPSA: 85.08

HBA/HBD: 3/2 | RotB: 5

InChIKey: NQLVJBCUNXDTMF-JOCHJYFZSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl ×2 Amide ×2 Primary amine Secondary amine

Ring system

Benzene ×3 Pyridine Quinoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.909230-
DOCK_BASE_INTER_RANK-1.502110-
DOCK_BASE_INTER_RANK-0.720761-
DOCK_BASE_INTER_RANK-0.964644-
DOCK_BASE_INTER_RANK-1.183400-
DOCK_BASE_INTER_RANK-0.712972-
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_COUNT20.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK2.410493-
DOCK_FINAL_RANK2.529227-
DOCK_FINAL_RANK4.300265-
DOCK_FINAL_RANK5.191149-
DOCK_FINAL_RANK4.943274-
DOCK_FINAL_RANK1.701924-
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:ARG141-
DOCK_IFP::A:ARG921-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR541-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
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:LYS611-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:VAL551-
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_OVERLAP0.638793-
DOCK_MAX_CLASH_OVERLAP0.638729-
DOCK_MAX_CLASH_OVERLAP0.640345-
DOCK_MAX_CLASH_OVERLAP0.661224-
DOCK_MAX_CLASH_OVERLAP0.638784-
DOCK_MAX_CLASH_OVERLAP0.638748-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.923133-
DOCK_PRE_RANK4.263110-
DOCK_PRE_RANK5.175191-
DOCK_PRE_RANK1.654286-
DOCK_PRE_RANK2.511159-
DOCK_PRE_RANK2.392223-
DOCK_PRIMARY_POSE_ID12723-
DOCK_PRIMARY_POSE_ID13417-
DOCK_PRIMARY_POSE_ID5946-
DOCK_PRIMARY_POSE_ID5262-
DOCK_PRIMARY_POSE_ID1902-
DOCK_PRIMARY_POSE_ID12079-
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_t08-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ARG92;A:ARG97;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO50;A:PRO93;A:THR54;A:VAL87-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:SER109;A:SER14;A:THR335;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER86;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER162;C:SER178;C:SER364;C:THR335;C:VAL55-
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:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDC(=NCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDC(=NCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCORE-44.318700-
DOCK_SCORE-27.237200-
DOCK_SCORE-35.009700-
DOCK_SCORE-23.118500-
DOCK_SCORE-22.643700-
DOCK_SCORE-26.925200-
DOCK_SCORE_INTER-34.318600-
DOCK_SCORE_INTER-27.974700-
DOCK_SCORE_INTER-26.367700-
DOCK_SCORE_INTER-20.902100-
DOCK_SCORE_INTER-43.561100-
DOCK_SCORE_INTER-20.676200-
DOCK_SCORE_INTER_KCAL-4.938428-
DOCK_SCORE_INTER_KCAL-10.404394-
DOCK_SCORE_INTER_KCAL-6.297820-
DOCK_SCORE_INTER_KCAL-4.992383-
DOCK_SCORE_INTER_KCAL-8.196860-
DOCK_SCORE_INTER_KCAL-6.681645-
DOCK_SCORE_INTER_NORM-0.964644-
DOCK_SCORE_INTER_NORM-0.720761-
DOCK_SCORE_INTER_NORM-0.909230-
DOCK_SCORE_INTER_NORM-1.183400-
DOCK_SCORE_INTER_NORM-1.502110-
DOCK_SCORE_INTER_NORM-0.712972-
DOCK_SCORE_INTRA-0.757613-
DOCK_SCORE_INTRA-0.869543-
DOCK_SCORE_INTRA-1.741620-
DOCK_SCORE_INTRA-2.442330-
DOCK_SCORE_INTRA1.049520-
DOCK_SCORE_INTRA-0.691038-
DOCK_SCORE_INTRA_KCAL-0.207687-
DOCK_SCORE_INTRA_KCAL-0.415979-
DOCK_SCORE_INTRA_KCAL-0.165052-
DOCK_SCORE_INTRA_KCAL-0.583341-
DOCK_SCORE_INTRA_KCAL0.250674-
DOCK_SCORE_INTRA_KCAL-0.180953-
DOCK_SCORE_INTRA_NORM-0.029984-
DOCK_SCORE_INTRA_NORM0.036190-
DOCK_SCORE_INTRA_NORM-0.084218-
DOCK_SCORE_INTRA_NORM-0.026125-
DOCK_SCORE_INTRA_NORM-0.060056-
DOCK_SCORE_INTRA_NORM-0.023829-
DOCK_SCORE_KCAL-8.361927-
DOCK_SCORE_KCAL-6.505496-
DOCK_SCORE_KCAL-10.585344-
DOCK_SCORE_KCAL-5.521761-
DOCK_SCORE_KCAL-5.408357-
DOCK_SCORE_KCAL-6.430976-
DOCK_SCORE_NORM-0.780816-
DOCK_SCORE_NORM-0.939214-
DOCK_SCORE_NORM-0.797191-
DOCK_SCORE_NORM-1.528230-
DOCK_SCORE_NORM-1.207230-
DOCK_SCORE_NORM-0.928454-
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_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H19N3O2-
DOCK_SOURCE_FORMULAC24H19N3O2-
DOCK_SOURCE_FORMULAC24H19N3O2-
DOCK_SOURCE_FORMULAC24H19N3O2-
DOCK_SOURCE_FORMULAC24H19N3O2-
DOCK_SOURCE_FORMULAC24H19N3O2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP4.433000-
DOCK_SOURCE_LOGP3.858200-
DOCK_SOURCE_LOGP3.858200-
DOCK_SOURCE_LOGP4.433000-
DOCK_SOURCE_LOGP3.858200-
DOCK_SOURCE_LOGP3.858200-
DOCK_SOURCE_MW381.435000-
DOCK_SOURCE_MW381.435000-
DOCK_SOURCE_MW381.435000-
DOCK_SOURCE_MW381.435000-
DOCK_SOURCE_MW381.435000-
DOCK_SOURCE_MW381.435000-
DOCK_SOURCE_NAMEZ223755400-
DOCK_SOURCE_NAMEZ223755400-
DOCK_SOURCE_NAMEZ223755400-
DOCK_SOURCE_NAMEZ223755400-
DOCK_SOURCE_NAMEZ223755400-
DOCK_SOURCE_NAMEZ223755400-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA85.080000-
DOCK_SOURCE_TPSA88.570000-
DOCK_SOURCE_TPSA85.080000-
DOCK_SOURCE_TPSA85.080000-
DOCK_SOURCE_TPSA85.080000-
DOCK_SOURCE_TPSA88.570000-
DOCK_STRAIN_DELTA14.348453-
DOCK_STRAIN_DELTA12.020134-
DOCK_STRAIN_DELTA16.066973-
DOCK_STRAIN_DELTA33.601258-
DOCK_STRAIN_DELTA27.969305-
DOCK_STRAIN_DELTA14.154820-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT09-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT18-
DOCK_TARGETT03-
DOCK_TARGETT08-
EXACT_MASS381.14772684800005Da
FORMULAC24H19N3O2-
HBA3-
HBD2-
LOGP3.8582000000000027-
MOL_WEIGHT381.43500000000006g/mol
QED_SCORE0.5504525408817408-
ROTATABLE_BONDS5-
TPSA85.08A^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
T08 T08 selection_import_t08 1
native pose available
 1.701924108870907 -44.3187 14 0.74 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.41049302144522 -27.2372 16 0.76 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.5292271474165915 -35.0097 9 0.33 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.300265324731449 -23.1185 7 0.88 - Best pose
T18 T18 selection_import_t18 1
native pose available
 4.943274205990723 -22.6437 8 0.62 - Best pose
T03 T03 selection_import_t03 1
native pose available
 5.191148638599056 -26.9252 8 0.40 - Best pose
T08 — T08 1 poses · report selection_import_t08
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
521 1.701924108870907 -1.50211 -44.3187 8 18 14 0.74 0.50 0.40 0.40 - no geometry warning; 20 clashes; 6 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 33.6 Open 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
528 2.41049302144522 -0.90923 -27.2372 4 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 16 clashes; 1 protein clash 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
522 2.5292271474165915 -1.1834 -35.0097 5 21 9 0.33 0.08 0.20 0.25 - no geometry warning; 16 clashes; 1 protein clash; 1 cofactor-context clash 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
538 4.300265324731449 -0.712972 -23.1185 4 13 7 0.88 0.00 0.00 0.00 - no geometry warning; 19 clashes; 2 protein clashes; moderate strain Δ 28.0 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
558 4.943274205990723 -0.720761 -22.6437 4 13 8 0.62 - - - - no geometry warning; 15 clashes; 3 protein clashes Open pose
T03 — T03 1 poses · report selection_import_t03
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
547 5.191148638599056 -0.964644 -26.9252 5 12 8 0.40 0.29 0.20 0.20 - no geometry warning; 15 clashes; 3 protein clashes 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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