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BDBM50444033

E3L056463
Internal ID: BDB056463
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056463/BDB056463.sdf
Basic Properties
Compound ID
E3L056463
Internal ID
BDB056463
Molecular formula
C20H21N3O3
Molecular weight
351.406000
Exact mass
351.158292
XLogP
1.5755
TPSA
95.0800
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 6460.00000000 nM
1 activity record(s) imported
InChIKey
PKPIHOLUWUTPLW-HNNXBMFYSA-N
SMILES
O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H](CO)Cc1ccccc1
Aliases
BDBM50444033 (preferred) N-[(2s)-1-Hydroxy-3-Phenylpropan-2-Yl]-3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanamide (source_name) BDBM50444033 (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:BDBM50444033 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50444033 Open - 10.1021/jm401394u PMID: 24188023
PubChem CID135566842 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](CO)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056463/BDB056463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056463/BDB056463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056463/BDB056463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056463/BDB056463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056463/BDB056463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50444033 IC50 6460 nM Low DOI: 10.1021/jm401394u
PMID: 24188023 		1