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4-(4-Carbamoyl-1H-1,3-benzodiazol-2-YL)benzoic acid

E3L045597
Internal ID: BDB045597
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045597/BDB045597.sdf
Basic Properties
Compound ID
E3L045597
Internal ID
BDB045597
Molecular formula
C15H11N3O3
Molecular weight
281.271000
Exact mass
281.080041
XLogP
2.0270
TPSA
109.0700
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Ki unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
UKWIDUMSXQQLKC-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)O)cc3)nc12
Aliases
BDBM50093388 (preferred) 4-(4-Carbamoyl-1H-1,3-benzodiazol-2-YL)benzoic acid (source_name) BDBM50093388 (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:BDBM50093388 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50093388 Open - 10.1021/jm000950v PMID: 11063605
PubChem CID10755250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)O)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045597/BDB045597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045597/BDB045597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045597/BDB045597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045597/BDB045597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045597/BDB045597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50093388 Ki 290 nM Moderate DOI: 10.1021/jm000950v
PMID: 11063605 		1