FAIRMol

Z56808903

ID 920

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: Cc1cccc(N[C@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)n1

Formula: C23H18F3N3O | MW: 409.4110000000001

LogP: 5.864120000000004 | TPSA: 58.04

HBA/HBD: 4/2 | RotB: 4

InChIKey: HUHLXTYKRKEJDP-HXUWFJFHSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine Phenol Trifluoromethyl Fluorine ×3

Ring system

Benzene ×2 Pyridine ×2 Quinoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.001060-
DOCK_BASE_INTER_RANK-0.689069-
DOCK_BASE_INTER_RANK-0.857042-
DOCK_BASE_INTER_RANK-0.794965-
DOCK_BASE_INTER_RANK-1.062810-
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_COUNT15.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT7.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK2.292310-
DOCK_FINAL_RANK4.202727-
DOCK_FINAL_RANK4.170431-
DOCK_FINAL_RANK1.589458-
DOCK_FINAL_RANK3.932080-
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_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:ALA401-
DOCK_IFP::A:ALA481-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL91-
DOCK_IFP::C:ALA3381-
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:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
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_MAX_CLASH_OVERLAP0.651679-
DOCK_MAX_CLASH_OVERLAP0.651734-
DOCK_MAX_CLASH_OVERLAP0.651691-
DOCK_MAX_CLASH_OVERLAP0.651280-
DOCK_MAX_CLASH_OVERLAP0.651746-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.230596-
DOCK_PRE_RANK4.137006-
DOCK_PRE_RANK1.542334-
DOCK_PRE_RANK4.138162-
DOCK_PRE_RANK3.874960-
DOCK_PRIMARY_POSE_ID12608-
DOCK_PRIMARY_POSE_ID13331-
DOCK_PRIMARY_POSE_ID1168-
DOCK_PRIMARY_POSE_ID14683-
DOCK_PRIMARY_POSE_ID9249-
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_t19-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t02-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:SER14;C:SER178;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:THR397-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ALA48;A:ASN41;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:ILE46;A:LEU31;A:LEU39;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDc1ccc(C(Nc2ccccn2)c2ccc3cccnc3c2)cc1-
DOCK_SCAFFOLDc1ccc(C(Nc2ccccn2)c2ccc3cccnc3c2)cc1-
DOCK_SCAFFOLDc1ccc(C(Nc2ccccn2)c2ccc3cccnc3c2)cc1-
DOCK_SCAFFOLDc1ccc(C(Nc2ccccn2)c2ccc3cccnc3c2)cc1-
DOCK_SCAFFOLDc1ccc(C(Nc2ccccn2)c2ccc3cccnc3c2)cc1-
DOCK_SCORE-22.800900-
DOCK_SCORE-17.699300-
DOCK_SCORE-28.846600-
DOCK_SCORE-24.072800-
DOCK_SCORE-31.082800-
DOCK_SCORE_INTER-23.848900-
DOCK_SCORE_INTER-31.884300-
DOCK_SCORE_INTER-20.672100-
DOCK_SCORE_INTER-25.711300-
DOCK_SCORE_INTER-30.031700-
DOCK_SCORE_INTER_KCAL-6.141041-
DOCK_SCORE_INTER_KCAL-7.172951-
DOCK_SCORE_INTER_KCAL-7.615438-
DOCK_SCORE_INTER_KCAL-4.937448-
DOCK_SCORE_INTER_KCAL-5.696214-
DOCK_SCORE_INTER_NORM-0.794965-
DOCK_SCORE_INTER_NORM-0.857042-
DOCK_SCORE_INTER_NORM-0.689069-
DOCK_SCORE_INTER_NORM-1.062810-
DOCK_SCORE_INTER_NORM-1.001060-
DOCK_SCORE_INTRA1.638430-
DOCK_SCORE_INTRA2.972780-
DOCK_SCORE_INTRA1.185060-
DOCK_SCORE_INTRA0.801482-
DOCK_SCORE_INTRA1.048030-
DOCK_SCORE_INTRA_KCAL0.710037-
DOCK_SCORE_INTRA_KCAL0.250318-
DOCK_SCORE_INTRA_KCAL0.191431-
DOCK_SCORE_INTRA_KCAL0.283047-
DOCK_SCORE_INTRA_KCAL0.391332-
DOCK_SCORE_INTRA_NORM0.039502-
DOCK_SCORE_INTRA_NORM0.099093-
DOCK_SCORE_INTRA_NORM0.034934-
DOCK_SCORE_INTRA_NORM0.054614-
DOCK_SCORE_INTRA_NORM0.026716-
DOCK_SCORE_KCAL-6.889895-
DOCK_SCORE_KCAL-5.445904-
DOCK_SCORE_KCAL-5.749692-
DOCK_SCORE_KCAL-4.227407-
DOCK_SCORE_KCAL-7.424002-
DOCK_SCORE_NORM-0.589977-
DOCK_SCORE_NORM-0.760030-
DOCK_SCORE_NORM-1.036090-
DOCK_SCORE_NORM-0.961555-
DOCK_SCORE_NORM-0.802428-
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_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_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_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H18F3N3O-
DOCK_SOURCE_FORMULAC23H18F3N3O-
DOCK_SOURCE_FORMULAC23H18F3N3O-
DOCK_SOURCE_FORMULAC23H18F3N3O-
DOCK_SOURCE_FORMULAC23H18F3N3O-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP5.864120-
DOCK_SOURCE_LOGP5.864120-
DOCK_SOURCE_LOGP5.864120-
DOCK_SOURCE_LOGP5.864120-
DOCK_SOURCE_LOGP5.864120-
DOCK_SOURCE_MW409.411000-
DOCK_SOURCE_MW409.411000-
DOCK_SOURCE_MW409.411000-
DOCK_SOURCE_MW409.411000-
DOCK_SOURCE_MW409.411000-
DOCK_SOURCE_NAMEZ56808903-
DOCK_SOURCE_NAMEZ56808903-
DOCK_SOURCE_NAMEZ56808903-
DOCK_SOURCE_NAMEZ56808903-
DOCK_SOURCE_NAMEZ56808903-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA58.040000-
DOCK_SOURCE_TPSA58.040000-
DOCK_SOURCE_TPSA58.040000-
DOCK_SOURCE_TPSA58.040000-
DOCK_SOURCE_TPSA58.040000-
DOCK_STRAIN_DELTA38.153962-
DOCK_STRAIN_DELTA41.490122-
DOCK_STRAIN_DELTA40.232746-
DOCK_STRAIN_DELTA33.341428-
DOCK_STRAIN_DELTA25.740067-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
DOCK_TARGETT02-
DOCK_TARGETT22-
DOCK_TARGETT19-
DOCK_TARGETT14-
EXACT_MASS409.14019685600005Da
FORMULAC23H18F3N3O-
HBA4-
HBD2-
LOGP5.864120000000004-
MOL_WEIGHT409.4110000000001g/mol
QED_SCORE0.442999443209791-
ROTATABLE_BONDS4-
TPSA58.04A^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
 1.5894576707294097 -31.0828 6 0.22 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.2923100388876265 -24.0728 16 0.76 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.9320803843232968 -28.8466 12 0.57 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.170431000603318 -22.8009 7 0.47 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.202726697195856 -17.6993 6 0.75 - 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
407 1.5894576707294097 -1.06281 -31.0828 6 19 6 0.22 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes; 1 cofactor-context clash; high strain Δ 33.3 Open pose
T02 — T02 1 poses · report selection_import_t02
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
490 2.2923100388876265 -0.857042 -24.0728 1 17 16 0.76 0.20 0.20 0.20 - no geometry warning; 18 clashes; 1 protein clash; high strain Δ 40.2 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
445 3.9320803843232968 -1.00106 -28.8466 9 17 12 0.57 0.27 0.36 0.36 - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 38.2 Open pose
T14 — T14 1 poses · report selection_import_t14
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
441 4.170431000603318 -0.794965 -22.8009 4 11 7 0.47 0.17 0.20 0.20 - no geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 25.7 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
452 4.202726697195856 -0.689069 -17.6993 5 7 6 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 2 protein clashes; high strain Δ 41.5 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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