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BDBM50532950

E3L059663
Internal ID: BDB059663
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059663/BDB059663.sdf
Basic Properties
Compound ID
E3L059663
Internal ID
BDB059663
Molecular formula
C16H15N5O2
Molecular weight
309.329000
Exact mass
309.122575
XLogP
2.0883
TPSA
96.0700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 32.00000000 nM
2 activity record(s) imported
InChIKey
HOOLEAZKFKSGHG-UHFFFAOYSA-N
SMILES
COc1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)ccn1
Aliases
BDBM50532950 (preferred) BDBM50532950 (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:BDBM50532950 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532950 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 COc1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059663/BDB059663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059663/BDB059663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059663/BDB059663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059663/BDB059663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059663/BDB059663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50532950 IC50 32 nM High DOI: 10.1016/j.bmcl.2016.06.078
PMID: 27406798 		2 source records