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BDBM50158831

E3L047088
Internal ID: BDB047088
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047088/BDB047088.sdf
Basic Properties
Compound ID
E3L047088
Internal ID
BDB047088
Molecular formula
C17H20N6O
Molecular weight
324.388000
Exact mass
324.169859
XLogP
2.5372
TPSA
91.7700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
NVCPEMIYZIDHEV-UHFFFAOYSA-N
SMILES
CC(C)Cn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1
Aliases
BDBM50158831 (preferred) BDBM50158831 (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:BDBM50158831 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158831 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 CC(C)Cn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047088/BDB047088.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047088/BDB047088.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047088/BDB047088.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047088/BDB047088.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047088/BDB047088.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158831 IC50 15 nM High DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158831 EC50 530 nM Moderate DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1