< Back to small molecule database

BDBM50596589

E3L062290
Internal ID: BDB062290
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062290/BDB062290.sdf
Basic Properties
Compound ID
E3L062290
Internal ID
BDB062290
Molecular formula
C32H31N7O4
Molecular weight
577.645000
Exact mass
577.243752
XLogP
4.9220
TPSA
159.2400
HBA / HBD
6 / 4
Rotatable bonds
7
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 62.00000000 nM
1 activity record(s) imported
InChIKey
OSSMVMKSVHUBNI-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)NC(C)(C)c1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2
Aliases
BDBM50596589 (preferred) 2-[2-[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl]acetyl]amino]propan-2-yl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50596589 (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:BDBM50596589 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596589 Open - 10.7270/Q2930Z6Q PMID: 35091172
PubChem CID168269352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)NC(C)(C)c1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062290/BDB062290.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062290/BDB062290.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062290/BDB062290.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062290/BDB062290.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062290/BDB062290.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50596589 IC50 62 nM High DOI: 10.7270/Q2930Z6Q
PMID: 35091172 		1