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BDBM130174

E3L005630
Internal ID: BDB005630
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005630/BDB005630.sdf
Basic Properties
Compound ID
E3L005630
Internal ID
BDB005630
Molecular formula
C20H27N3O2
Molecular weight
341.455000
Exact mass
341.210327
XLogP
3.2692
TPSA
57.3600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
WYTHRTXUSGPDIZ-UHFFFAOYSA-N
SMILES
COc1cc(CN(C)C2CCCC2)cc2[nH]c(=O)c3c(c12)NCCC3
Aliases
BDBM130174 (preferred) 8-[[cyclopentyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130174 (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:BDBM130174 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130174 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN(C)C2CCCC2)cc2[nH]c(=O)c3c(c12)NCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005630/BDB005630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005630/BDB005630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005630/BDB005630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005630/BDB005630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005630/BDB005630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130174 IC50 190 nM Moderate DOI: 10.7270/Q2SQ8Z3Z 1