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BDBM50253037

E3L049960
Internal ID: BDB049960
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB049960/BDB049960.sdf
Basic Properties
Compound ID
E3L049960
Internal ID
BDB049960
Molecular formula
C15H24N4O2
Molecular weight
292.383000
Exact mass
292.189926
XLogP
1.5198
TPSA
78.0900
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 204.00000000 nM
1 activity record(s) imported
InChIKey
XUOCHQJRNWAHTC-UHFFFAOYSA-N
SMILES
CC(C)C(=O)NC1CCN(C(=O)c2cc(C(C)C)[nH]n2)C1
Aliases
BDBM50253037 (preferred) 2-methyl-N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]propanamide (source_name) BDBM50253037 (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:BDBM50253037 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50253037 Open - 10.1016/j.bmcl.2017.05.016 PMID: 28512031
PubChem CID137634783 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)NC1CCN(C(=O)c2cc(C(C)C)[nH]n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049960/BDB049960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049960/BDB049960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049960/BDB049960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049960/BDB049960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049960/BDB049960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50253037 IC50 204 nM Moderate DOI: 10.1016/j.bmcl.2017.05.016
PMID: 28512031 		1