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BDBM670395

E3L033676
Internal ID: BDB033676
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB033676/BDB033676.sdf
Basic Properties
Compound ID
E3L033676
Internal ID
BDB033676
Molecular formula
C24H20ClN3O4
Molecular weight
449.894000
Exact mass
449.114234
XLogP
5.0853
TPSA
86.4700
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
OAJKLLSETTZMPH-UHFFFAOYSA-N
SMILES
Cc1ccccc1COc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
Aliases
BDBM670395 (preferred) 2-[5-[[4-Chloro-2-[(2-methylphenyl)methoxy]phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM670395 (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:BDBM670395 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM670395 Open - 10.7270/Q2PV6QPC
PubChem CID171902433 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1COc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033676/BDB033676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033676/BDB033676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033676/BDB033676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033676/BDB033676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033676/BDB033676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM670395 IC50 32 nM High DOI: 10.7270/Q2PV6QPC 1