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BDBM50444027

E3L056457
Internal ID: BDB056457
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056457/BDB056457.sdf
Basic Properties
Compound ID
E3L056457
Internal ID
BDB056457
Molecular formula
C21H21N3O4
Molecular weight
379.416000
Exact mass
379.153206
XLogP
1.7562
TPSA
101.1500
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 2500.00000000 nM
1 activity record(s) imported
InChIKey
VBHDTUSGPSUCNL-KRWDZBQOSA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
Aliases
BDBM50444027 (preferred) Methyl N-[3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanoyl]-L-Phenylalaninate (source_name) BDBM50444027 (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:BDBM50444027 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50444027 Open - 10.1021/jm401394u PMID: 24188023
PubChem CID135566846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056457/BDB056457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056457/BDB056457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056457/BDB056457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056457/BDB056457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056457/BDB056457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50444027 IC50 2500 nM Low DOI: 10.1021/jm401394u
PMID: 24188023 		1