FAIRMol

Z57728352

ID 1530

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: O=c1cc(CO)oc([C@@H](Nc2cccc(C(F)(F)F)c2)c2ccccn2)c1O

Formula: C19H15F3N2O4 | MW: 392.3330000000001

LogP: 3.453000000000001 | TPSA: 95.59

HBA/HBD: 6/3 | RotB: 5

InChIKey: QXXFYAVFYIHEBC-INIZCTEOSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic Ionizable base

Functional group

Secondary amine Alcohol Phenol Trifluoromethyl Fluorine ×3

Ring system

Benzene Pyridine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.861420-
DOCK_BASE_INTER_RANK-1.115150-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK7.146636-
DOCK_FINAL_RANK7.415232-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.656458-
DOCK_MAX_CLASH_OVERLAP0.650313-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK5.623299-
DOCK_PRE_RANK6.077641-
DOCK_PRIMARY_POSE_ID12216-
DOCK_PRIMARY_POSE_ID14709-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_SCAFFOLDO=c1ccoc(C(Nc2ccccc2)c2ccccn2)c1-
DOCK_SCAFFOLDO=c1ccoc(C(Nc2ccccc2)c2ccccn2)c1-
DOCK_SCORE-24.218400-
DOCK_SCORE-31.032200-
DOCK_SCORE_INTER-24.119800-
DOCK_SCORE_INTER-31.224100-
DOCK_SCORE_INTER_KCAL-5.760918-
DOCK_SCORE_INTER_KCAL-7.457751-
DOCK_SCORE_INTER_NORM-0.861420-
DOCK_SCORE_INTER_NORM-1.115150-
DOCK_SCORE_INTRA-0.098611-
DOCK_SCORE_INTRA0.191899-
DOCK_SCORE_INTRA_KCAL-0.023553-
DOCK_SCORE_INTRA_KCAL0.045834-
DOCK_SCORE_INTRA_NORM-0.003522-
DOCK_SCORE_INTRA_NORM0.006854-
DOCK_SCORE_KCAL-5.784468-
DOCK_SCORE_KCAL-7.411917-
DOCK_SCORE_NORM-0.864941-
DOCK_SCORE_NORM-1.108290-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FORMULAC19H15F3N2O4-
DOCK_SOURCE_FORMULAC19H15F3N2O4-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP3.453000-
DOCK_SOURCE_LOGP3.453000-
DOCK_SOURCE_MW392.333000-
DOCK_SOURCE_MW392.333000-
DOCK_SOURCE_NAMEZ57728352-
DOCK_SOURCE_NAMEZ57728352-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA95.590000-
DOCK_SOURCE_TPSA95.590000-
DOCK_STRAIN_DELTA37.388939-
DOCK_STRAIN_DELTA34.293195-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT08-
EXACT_MASS392.09839162000003Da
FORMULAC19H15F3N2O4-
HBA6-
HBD3-
LOGP3.453000000000001-
MOL_WEIGHT392.3330000000001g/mol
QED_SCORE0.6156411295168098-
ROTATABLE_BONDS5-
TPSA95.59A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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 dockmulti_91311c650f2e_T07 4
native pose available
 7.1466358301153345 -24.2184 17 0.89 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 4
native pose available
 7.415232473569983 -31.0322 12 0.63 - Best pose
T07 — T07 4 poses · report dockmulti_91311c650f2e_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
1778 7.1466358301153345 -0.86142 -24.2184 6 17 17 0.89 0.33 0.40 0.60 - no geometry warning; 13 clashes; 12 protein contact clashes; high strain Δ 37.4 Open pose
1780 9.595498020723156 -1.08844 -26.5336 5 15 15 0.79 0.33 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 42.4 Open pose
1777 12.116481231044347 -0.780193 -21.3649 5 19 15 0.79 0.33 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 30.3 Open pose
1779 13.6526773754658 -0.916867 -25.201 5 17 14 0.74 0.17 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 24.9 Open pose
T08 — T08 4 poses · report dockmulti_91311c650f2e_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
1856 7.415232473569983 -1.11515 -31.0322 8 13 12 0.63 0.67 0.80 0.80 - no geometry warning; 11 clashes; 16 protein contact clashes; high strain Δ 34.3 Open pose
1855 7.434750212650144 -1.00994 -28.6711 6 17 15 0.79 0.33 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 22.0 Open pose
1853 9.428748508665583 -1.00127 -27.9794 5 19 14 0.74 0.33 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 29.5 Open pose
1854 9.889738899388172 -0.883915 -24.5473 4 16 14 0.74 0.33 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 36.7 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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