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1-(3-Hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea

E3L060386
Internal ID: BDB060386
Activity data available Local docking-ready structure
Dock with Q9NRL2
Structure
/e3_file/ligand_db/generated/BDB060386/BDB060386.sdf
Basic Properties
Compound ID
E3L060386
Internal ID
BDB060386
Molecular formula
C14H11F3N2O2
Molecular weight
296.248000
Exact mass
296.077262
XLogP
4.0550
TPSA
61.3600
HBA / HBD
2 / 3
Rotatable bonds
2
Heavy atoms / rings
21 / 2
Activity summary
Kd unknown 13160.00000000 nM
1 activity record(s) imported
InChIKey
SIQNVINFEPDDQG-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(O)c1
Aliases
BDBM50549629 (preferred) 1-(3-Hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea (source_name) BDBM50549629 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9NRL2 BAZ1A;ACF1;WCRF180;HSPC317
Bromodomain adjacent to zinc finger domain protein 1A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50549629 medium
; target=Bromodomain adjacent to zinc finger domain protein 1A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549629 Open - 10.1016/j.bmcl.2020.127745 PMID: 33333161
PubChem CID61314628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060386/BDB060386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060386/BDB060386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060386/BDB060386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060386/BDB060386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060386/BDB060386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Bromodomain adjacent to zinc finger domain protein 1A
Q9NRL2
E3 ligase component 		BindingDB:BDBM50549629 Kd 13160 nM Low DOI: 10.1016/j.bmcl.2020.127745
PMID: 33333161 		1