< Back to small molecule database

BDBM50439812

E3L056234
Internal ID: BDB056234
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056234/BDB056234.sdf
Basic Properties
Compound ID
E3L056234
Internal ID
BDB056234
Molecular formula
C23H21N3O2S
Molecular weight
403.507000
Exact mass
403.135448
XLogP
4.1462
TPSA
66.0600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 18200.00000000 nM
1 activity record(s) imported
InChIKey
SKYFUELJMZKOQQ-UHFFFAOYSA-N
SMILES
O=C(CCc1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1
Aliases
BDBM50439812 (preferred) N-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl)propanamide (source_name) BDBM50439812 (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:BDBM50439812 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50439812 Open - 10.1021/jm400807n PMID: 23844574
PubChem CID135478170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCc1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056234/BDB056234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056234/BDB056234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056234/BDB056234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056234/BDB056234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056234/BDB056234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50439812 IC50 18200 nM Low DOI: 10.1021/jm400807n
PMID: 23844574 		1