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BDBM50444029

E3L056459
Internal ID: BDB056459
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056459/BDB056459.sdf
Basic Properties
Compound ID
E3L056459
Internal ID
BDB056459
Molecular formula
C15H19N3O3
Molecular weight
289.335000
Exact mass
289.142641
XLogP
0.7428
TPSA
95.0800
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
INPZIMSQNZGLHQ-JTQLQIEISA-N
SMILES
CC[C@@H](CO)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
Aliases
BDBM50444029 (preferred) N-[(2s)-1-Hydroxybutan-2-Yl]-3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanamide (source_name) BDBM50444029 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50444029 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50444029 Open - 10.1021/jm401394u PMID: 24188023
PubChem CID135566845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CO)NC(=O)CCc1nc2ccccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056459/BDB056459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056459/BDB056459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056459/BDB056459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056459/BDB056459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056459/BDB056459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50444029 IC50 3100 nM Low DOI: 10.1021/jm401394u
PMID: 24188023 		1