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BDBM50596592

E3L062293
Internal ID: BDB062293
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062293/BDB062293.sdf
Basic Properties
Compound ID
E3L062293
Internal ID
BDB062293
Molecular formula
C32H31N7O4
Molecular weight
577.645000
Exact mass
577.243752
XLogP
4.7722
TPSA
150.4500
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 187.00000000 nM
1 activity record(s) imported
InChIKey
VVRJJQVKZCGPSG-STFFIMJZSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)N[C@@H](C)c1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2C
Aliases
BDBM50596592 (preferred) 2-[(1S)-1-[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]ethyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50596592 (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:BDBM50596592 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596592 Open - 10.7270/Q2930Z6Q PMID: 35091172
PubChem CID168277490 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)N[C@@H](C)c1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062293/BDB062293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062293/BDB062293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062293/BDB062293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062293/BDB062293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062293/BDB062293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50596592 IC50 187 nM Moderate DOI: 10.7270/Q2930Z6Q
PMID: 35091172 		1