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BDBM263983

E3L012315
Internal ID: BDB012315
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012315/BDB012315.sdf
Basic Properties
Compound ID
E3L012315
Internal ID
BDB012315
Molecular formula
C16H14N4O2
Molecular weight
294.314000
Exact mass
294.111676
XLogP
2.5231
TPSA
94.0300
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
RARDAFAMJQBDBC-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2cc(N)nn2-c2cc(C(=O)O)ccn2)cc1
Aliases
BDBM263983 (preferred) 2-[3-amino-5-(4-methylphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM263983 (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:BDBM263983 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM263983 Open - 10.7270/Q29Z9762
PubChem CID86725521 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2cc(N)nn2-c2cc(C(=O)O)ccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012315/BDB012315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012315/BDB012315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012315/BDB012315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012315/BDB012315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012315/BDB012315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263983 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1