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2-(4-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxamide

E3L001100
Internal ID: BDB001100
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001100/BDB001100.sdf
Basic Properties
Compound ID
E3L001100
Internal ID
BDB001100
Molecular formula
C15H13N3O2
Molecular weight
267.288000
Exact mass
267.100777
XLogP
2.3374
TPSA
81.0000
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 6.80000000 nM
2 activity record(s) imported
InChIKey
MKRGNKRNZLHINT-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
Aliases
BDBM27684 (preferred) 2-(4-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxamide (source_name) BDBM27684 (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:BDBM27684 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27684 Open - 10.1021/jm000950v; 10.1016/j.bmcl.2008.07.091 PMID: 11063605; 18713665
PubChem CID10423087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001100/BDB001100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001100/BDB001100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001100/BDB001100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001100/BDB001100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001100/BDB001100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27684 IC50 60 nM High DOI: 10.1016/j.bmcl.2008.07.091
PMID: 18713665 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27684 Ki 6.8 nM Very high DOI: 10.1021/jm000950v
PMID: 11063605 		1