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BDBM50060677

E3L045115
Internal ID: BDB045115
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045115/BDB045115.sdf
Basic Properties
Compound ID
E3L045115
Internal ID
BDB045115
Molecular formula
C17H15NO2
Molecular weight
265.312000
Exact mass
265.110279
XLogP
2.2003
TPSA
40.5400
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 977.00000000 nM
1 activity record(s) imported
InChIKey
TYGRLQCEEQQXHM-UHFFFAOYSA-N
SMILES
Cc1ccc2c(c1)CCN1C(=O)c3ccccc3C21O
Aliases
BDBM50060677 (preferred) 12b-Hydroxy-3-methyl-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one (source_name) BDBM50060677 (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:BDBM50060677 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50060677 Open - 10.1016/j.bmc.2014.12.017 PMID: 25555733
PubChem CID56641534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)CCN1C(=O)c3ccccc3C21O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045115/BDB045115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045115/BDB045115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045115/BDB045115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045115/BDB045115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045115/BDB045115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50060677 IC50 977 nM Moderate DOI: 10.1016/j.bmc.2014.12.017
PMID: 25555733 		1