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BDBM264013

E3L012343
Internal ID: BDB012343
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012343/BDB012343.sdf
Basic Properties
Compound ID
E3L012343
Internal ID
BDB012343
Molecular formula
C17H11ClF3N3O3
Molecular weight
397.740000
Exact mass
397.044104
XLogP
4.2167
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
XUNRIWDHRHUEJG-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(C(F)(F)F)c2)c1
Aliases
BDBM264013 (preferred) 2-[5-[[4-Chloro-3-(trifluoromethyl)phenyl]methoxy] pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM264013 (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:BDBM264013 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264013 Open - 10.7270/Q29Z9762
PubChem CID90205589 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(C(F)(F)F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012343/BDB012343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012343/BDB012343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012343/BDB012343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012343/BDB012343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012343/BDB012343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264013 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1