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BDBM103557

E3L004400
Internal ID: BDB004400
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB004400/BDB004400.sdf
Basic Properties
Compound ID
E3L004400
Internal ID
BDB004400
Molecular formula
C19H19N3O2
Molecular weight
321.380000
Exact mass
321.147727
XLogP
2.7331
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 510.00000000 nM
3 activity record(s) imported
InChIKey
QIHBWVVVRYYYRO-CYBMUJFWSA-N
SMILES
C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
Aliases
BDBM103557 (preferred) 3-(4-oxo-3H-quinazolin-2-yl)-N-[(1R)-1-phenylethyl]propanamide (source_name) BDBM103557 (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:BDBM103557 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM103557 Open - 10.1021/cb4002014; 10.1021/jm401394u PMID: 23742272; 24188023
PubChem CID136229577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004400/BDB004400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004400/BDB004400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004400/BDB004400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004400/BDB004400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004400/BDB004400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM103557 IC50 510 nM Moderate DOI: 10.1021/jm401394u
PMID: 24188023 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM103557 IC50 1000 nM Moderate DOI: 10.1021/jm401394u
PMID: 24188023 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM103557 IC50 1000 nM Moderate DOI: 10.1021/cb4002014
PMID: 23742272 		1