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BDBM50300022

E3L051465
Internal ID: BDB051465
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051465/BDB051465.sdf
Basic Properties
Compound ID
E3L051465
Internal ID
BDB051465
Molecular formula
C18H14N4O2
Molecular weight
318.336000
Exact mass
318.111676
XLogP
3.2922
TPSA
97.8000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
KSEIQLXWTBSWRU-UHFFFAOYSA-N
SMILES
Cc1nc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)co1
Aliases
BDBM50300022 (preferred) 2-(4-(2-Methyloxazol-4-yl)phenyl)-1H-benzo[d]imidazole-4-carboxamide (source_name) BDBM50300022 (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:BDBM50300022 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300022 Open - 10.1021/jm900697r PMID: 19888760
PubChem CID44541770 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)co1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051465/BDB051465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051465/BDB051465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051465/BDB051465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051465/BDB051465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051465/BDB051465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50300022 Ki 2.4 nM Very high DOI: 10.1021/jm900697r
PMID: 19888760 		1