FAIRMol

Z18875956

ID 1908

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

SMILES: O=C(CNC(=O)c1cccc(OC(F)F)c1)OCc1cc(=O)n2cc(Br)ccc2n1

Formula: C19H14BrF2N3O5 | MW: 482.23700000000014

LogP: 2.5316 | TPSA: 99.00000000000001

HBA/HBD: 6/1 | RotB: 7

InChIKey: YQVMZNXCRHRIOR-UHFFFAOYSA-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) H-bond acceptor N ×2 H-bond acceptor O ×5 H-bond donor Gatekeeper aromatic Metal chelator ×2 Retro-amide

Functional group

Carbonyl ×2 Amide Ester Secondary amine Bromine Fluorine ×2 Difluoromethyl Aryl ether Ether ×2

Ring system

Benzene Pyridine Pyrimidine Pyrazolo[1,5-a]pyridine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.751893-
DOCK_BASE_INTER_RANK-0.825317-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK3.061458-
DOCK_FINAL_RANK2.561004-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.671377-
DOCK_MAX_CLASH_OVERLAP0.671472-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.515263-
DOCK_PRE_RANK3.012984-
DOCK_PRIMARY_POSE_ID2625-
DOCK_PRIMARY_POSE_ID3968-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t04-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR191;A:TYR194-
DOCK_SCAFFOLDO=C(CNC(=O)c1ccccc1)OCc1cc(=O)n2ccccc2n1-
DOCK_SCAFFOLDO=C(CNC(=O)c1ccccc1)OCc1cc(=O)n2ccccc2n1-
DOCK_SCORE-20.676900-
DOCK_SCORE-27.460900-
DOCK_SCORE_INTER-24.759500-
DOCK_SCORE_INTER-22.556800-
DOCK_SCORE_INTER_KCAL-5.387601-
DOCK_SCORE_INTER_KCAL-5.913708-
DOCK_SCORE_INTER_NORM-0.751893-
DOCK_SCORE_INTER_NORM-0.825317-
DOCK_SCORE_INTRA1.203940-
DOCK_SCORE_INTRA-2.701410-
DOCK_SCORE_INTRA_KCAL-0.645221-
DOCK_SCORE_INTRA_KCAL0.287556-
DOCK_SCORE_INTRA_NORM-0.090047-
DOCK_SCORE_INTRA_NORM0.040131-
DOCK_SCORE_KCAL-6.558926-
DOCK_SCORE_KCAL-4.938595-
DOCK_SCORE_NORM-0.689230-
DOCK_SCORE_NORM-0.915364-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.675974-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.022533-
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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H14BrF2N3O5-
DOCK_SOURCE_FORMULAC19H14BrF2N3O5-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP2.531600-
DOCK_SOURCE_LOGP2.531600-
DOCK_SOURCE_MW482.237000-
DOCK_SOURCE_MW482.237000-
DOCK_SOURCE_NAMEZ18875956-
DOCK_SOURCE_NAMEZ18875956-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA99.000000-
DOCK_SOURCE_TPSA99.000000-
DOCK_STRAIN_DELTA32.636850-
DOCK_STRAIN_DELTA34.019238-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT06-
EXACT_MASS481.008489088Da
FORMULAC19H14BrF2N3O5-
HBA6-
HBD1-
LOGP2.5316-
MOL_WEIGHT482.23700000000014g/mol
QED_SCORE0.5202389371779974-
ROTATABLE_BONDS7-
TPSA99.00000000000001A^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
T04 T04 selection_import_t04 1
native pose available
 2.5610035343254647 -27.4609 12 0.63 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.0614575821716317 -20.6769 16 0.76 - Best pose
T04 — T04 1 poses · report selection_import_t04
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
592 2.5610035343254647 -0.825317 -27.4609 2 12 12 0.63 0.17 0.20 0.40 - no geometry warning; 15 clashes; 1 protein clash; 3 cofactor-context clashes; high strain Δ 32.6 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
582 3.0614575821716317 -0.751893 -20.6769 2 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 34.0 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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