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BDBM281098

E3L012784
Internal ID: BDB012784
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012784/BDB012784.sdf
Basic Properties
Compound ID
E3L012784
Internal ID
BDB012784
Molecular formula
C14H22N6O
Molecular weight
290.371000
Exact mass
290.185509
XLogP
0.7571
TPSA
114.0200
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 1.80000000 nM
1 activity record(s) imported
InChIKey
PKQTVVNXFPQRLY-XUJULQFASA-N
SMILES
CC(C)C(=N)/C=C(\N)C(=O)N1CCC(n2cc(N)cn2)C1
Aliases
BDBM281098 (preferred) (Z)-2-amino-1-[3-(4-aminopyrazol-1-yl)pyrrolidin-1-yl]-4-imino-5-methylhex-2-en-1-one (source_name) BDBM281098 (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:BDBM281098 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281098 Open - 10.7270/Q2PC34F7
PubChem CID136215090 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=N)/C=C(\N)C(=O)N1CCC(n2cc(N)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012784/BDB012784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012784/BDB012784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012784/BDB012784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012784/BDB012784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012784/BDB012784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281098 IC50 1.8 nM Very high DOI: 10.7270/Q2PC34F7 1