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BDBM50296541

E3L051300
Internal ID: BDB051300
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051300/BDB051300.sdf
Basic Properties
Compound ID
E3L051300
Internal ID
BDB051300
Molecular formula
C16H21N3O
Molecular weight
271.364000
Exact mass
271.168462
XLogP
1.9943
TPSA
56.9200
HBA / HBD
2 / 3
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 82.00000000 nM
1 activity record(s) imported
InChIKey
JJYYQHZFWRHHJM-UHFFFAOYSA-N
SMILES
CC(C)NCCc1c[nH]c2ccc3c(c12)CCNC3=O
Aliases
BDBM50296541 (preferred) 1-(2-(isopropylamino)ethyl)-8,9-dihydro-3H-pyrrolo[3,2-f]isoquinolin-6(7H)-one (source_name) BDBM50296541 (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:BDBM50296541 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50296541 Open - 10.1016/j.bmcl.2009.06.031 PMID: 19553107
PubChem CID45270081 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NCCc1c[nH]c2ccc3c(c12)CCNC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051300/BDB051300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051300/BDB051300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051300/BDB051300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051300/BDB051300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051300/BDB051300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50296541 IC50 82 nM High DOI: 10.1016/j.bmcl.2009.06.031
PMID: 19553107 		1