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BDBM50444034

E3L056464
Internal ID: BDB056464
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056464/BDB056464.sdf
Basic Properties
Compound ID
E3L056464
Internal ID
BDB056464
Molecular formula
C20H21N3O2
Molecular weight
335.407000
Exact mass
335.163377
XLogP
3.1232
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
YAXDRRKYLDEMKO-INIZCTEOSA-N
SMILES
CC[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
Aliases
BDBM50444034 (preferred) 3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1s)-1-Phenylpropyl]propanamide (source_name) BDBM50444034 (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:BDBM50444034 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50444034 Open - 10.1021/jm401394u PMID: 24188023
PubChem CID135566841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056464/BDB056464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056464/BDB056464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056464/BDB056464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056464/BDB056464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056464/BDB056464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50444034 IC50 140 nM Moderate DOI: 10.1021/jm401394u
PMID: 24188023 		1