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BDBM50533307

E3L059683
Internal ID: BDB059683
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059683/BDB059683.sdf
Basic Properties
Compound ID
E3L059683
Internal ID
BDB059683
Molecular formula
C14H11N5O
Molecular weight
265.276000
Exact mass
265.096360
XLogP
1.5187
TPSA
86.8400
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 8940.00000000 nM
2 activity record(s) imported
InChIKey
ROHTVQZBIVSGGX-UHFFFAOYSA-N
SMILES
CCc1c(-c2ccncc2)[nH]c2c(C#N)cnn2c1=O
Aliases
BDBM50533307 (preferred) BDBM50533307 (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:BDBM50533307 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50533307 Open - 10.1016/j.bmcl.2016.07.026 PMID: 27476424
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(-c2ccncc2)[nH]c2c(C#N)cnn2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059683/BDB059683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059683/BDB059683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059683/BDB059683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059683/BDB059683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059683/BDB059683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50533307 IC50 8940 nM Low DOI: 10.1016/j.bmcl.2016.07.026
PMID: 27476424 		2 source records