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BDBM264056

E3L012384
Internal ID: BDB012384
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012384/BDB012384.sdf
Basic Properties
Compound ID
E3L012384
Internal ID
BDB012384
Molecular formula
C18H13ClF3N3O4
Molecular weight
427.766000
Exact mass
427.054668
XLogP
4.1390
TPSA
86.4700
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
NUKWFAQUBJIRPU-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(OCC(F)(F)F)c2)c1
Aliases
BDBM264056 (preferred) 2-[5-[[4-Chloro-3-(2,2,2-trifluoroethoxy)phenyl]methoxy] pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM264056 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM264056 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264056 Open - 10.7270/Q29Z9762
PubChem CID90205172 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(OCC(F)(F)F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012384/BDB012384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012384/BDB012384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012384/BDB012384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012384/BDB012384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012384/BDB012384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264056 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1