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BDBM50532928

E3L059641
Internal ID: BDB059641
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059641/BDB059641.sdf
Basic Properties
Compound ID
E3L059641
Internal ID
BDB059641
Molecular formula
C16H16N6O2
Molecular weight
324.344000
Exact mass
324.133474
XLogP
1.4525
TPSA
101.0000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
KEISHTWDURHGKX-UHFFFAOYSA-N
SMILES
CC(C)c1c(-c2cnn(C3COC3)c2)[nH]c2c(C#N)cnn2c1=O
Aliases
BDBM50532928 (preferred) BDBM50532928 (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:BDBM50532928 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532928 Open - 10.1016/j.bmcl.2016.06.078 PMID: 27406798
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1c(-c2cnn(C3COC3)c2)[nH]c2c(C#N)cnn2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059641/BDB059641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059641/BDB059641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059641/BDB059641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059641/BDB059641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059641/BDB059641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50532928 IC50 16 nM High DOI: 10.1016/j.bmcl.2016.06.078
PMID: 27406798 		2 source records