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BDBM50444035

E3L056465
Internal ID: BDB056465
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056465/BDB056465.sdf
Basic Properties
Compound ID
E3L056465
Internal ID
BDB056465
Molecular formula
C20H19N3O2
Molecular weight
333.391000
Exact mass
333.147727
XLogP
2.6594
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 510.00000000 nM
1 activity record(s) imported
InChIKey
LFKGAPOWIHFKHP-KRWDZBQOSA-N
SMILES
O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CCc2ccccc21
Aliases
BDBM50444035 (preferred) N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (source_name) BDBM50444035 (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:BDBM50444035 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50444035 Open - 10.1021/jm401394u PMID: 24188023
PubChem CID135901559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056465/BDB056465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056465/BDB056465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056465/BDB056465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056465/BDB056465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056465/BDB056465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50444035 IC50 510 nM Moderate DOI: 10.1021/jm401394u
PMID: 24188023 		1