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BDBM50158832

E3L047089
Internal ID: BDB047089
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047089/BDB047089.sdf
Basic Properties
Compound ID
E3L047089
Internal ID
BDB047089
Molecular formula
C18H18N6O2
Molecular weight
350.382000
Exact mass
350.149124
XLogP
1.6334
TPSA
101.1000
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
RYWHJDOTSDKUPT-UHFFFAOYSA-N
SMILES
CCc1c(C)[nH]c2c(-c3cnn(-c4cc(CO)ccn4)c3)cnn2c1=O
Aliases
BDBM50158832 (preferred) BDBM50158832 (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:BDBM50158832 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158832 Open - 10.1021/acs.jmedchem.5b01758 PMID: 26710088
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(C)[nH]c2c(-c3cnn(-c4cc(CO)ccn4)c3)cnn2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047089/BDB047089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047089/BDB047089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047089/BDB047089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047089/BDB047089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047089/BDB047089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158832 IC50 2.3 nM Very high DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1