< Back to small molecule database

BDBM264038

E3L012366
Internal ID: BDB012366
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012366/BDB012366.sdf
Basic Properties
Compound ID
E3L012366
Internal ID
BDB012366
Molecular formula
C18H15N3O4
Molecular weight
337.335000
Exact mass
337.106256
XLogP
2.4794
TPSA
86.4700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
ILTCPDIVBYUMLZ-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2nccc2OCc2cccc3c2OCC3)c1
Aliases
BDBM264038 (preferred) 2-[5-(2,3-Dihydro-1-benzofuran-7-ylmethoxy)pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM264038 (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:BDBM264038 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264038 Open - 10.7270/Q29Z9762
PubChem CID90204832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-n2nccc2OCc2cccc3c2OCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012366/BDB012366.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012366/BDB012366.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012366/BDB012366.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012366/BDB012366.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012366/BDB012366.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264038 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1