< Back to small molecule database

6-Chloro-2,3-dimethylimidazo[1,2-a]pyridin-8-ol

E3L001002
Internal ID: BDB001002
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001002/BDB001002.sdf
Basic Properties
Compound ID
E3L001002
Internal ID
BDB001002
Molecular formula
C9H9ClN2O
Molecular weight
196.637000
Exact mass
196.040341
XLogP
2.3101
TPSA
37.5300
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 398.00000000 nM
1 activity record(s) imported
InChIKey
JJTUIIUDUVKJDA-UHFFFAOYSA-N
SMILES
Cc1nc2c(O)cc(Cl)cn2c1C
Aliases
BDBM27495 (preferred) 6-Chloro-2,3-dimethylimidazo[1,2-a]pyridin-8-ol (source_name) BDBM27495 (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:BDBM27495 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27495 Open - 10.1124/mol.108.048751 PMID: 18809672
PubChem CID25113763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(O)cc(Cl)cn2c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001002/BDB001002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001002/BDB001002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001002/BDB001002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001002/BDB001002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001002/BDB001002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27495 IC50 398 nM Moderate DOI: 10.1124/mol.108.048751
PMID: 18809672 		1