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BDBM263958

E3L012292
Internal ID: BDB012292
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012292/BDB012292.sdf
Basic Properties
Compound ID
E3L012292
Internal ID
BDB012292
Molecular formula
C15H10ClN3O3
Molecular weight
315.716000
Exact mass
315.041069
XLogP
2.9915
TPSA
88.2400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
KLXSSSNBZFSVGC-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2nccc2-c2ccc(Cl)c(O)c2)c1
Aliases
BDBM263958 (preferred) 2-(5-(4-chloro-3-hydroxyphenyl)-1H-pyrazol-1-yl)isonicotinic acid (source_name) BDBM263958 (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:BDBM263958 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM263958 Open - 10.7270/Q29Z9762
PubChem CID90204642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-n2nccc2-c2ccc(Cl)c(O)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012292/BDB012292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012292/BDB012292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012292/BDB012292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012292/BDB012292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012292/BDB012292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263958 IC50 550 nM Moderate DOI: 10.7270/Q29Z9762 1