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BDBM50122778

E3L046145
Internal ID: BDB046145
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046145/BDB046145.sdf
Basic Properties
Compound ID
E3L046145
Internal ID
BDB046145
Molecular formula
C11H11N3O
Molecular weight
201.229000
Exact mass
201.090212
XLogP
1.0881
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 3
Activity summary
Ki unknown 45.00000000 nM
2 activity record(s) imported
InChIKey
FCMKDOLGAHPHGX-UHFFFAOYSA-N
SMILES
Cc1nc2cccc3c2n1CCNC3=O
Aliases
BDBM50122778 (preferred) 2-Methyl-7-oxo-4,5,6,7-tetrahydroimidazo(4,5,1-jk)[1,4]benzodiazepine (source_name) BDBM50122778 (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:BDBM50122778 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50122778 Open - 10.1021/jm0255769; 10.1021/jm800902t PMID: 12519059; 19125579
PubChem CID576186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc3c2n1CCNC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046145/BDB046145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046145/BDB046145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046145/BDB046145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046145/BDB046145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046145/BDB046145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50122778 IC50 141 nM Moderate DOI: 10.1021/jm800902t
PMID: 19125579 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50122778 Ki 45 nM High DOI: 10.1021/jm0255769
PMID: 12519059 		1