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BDBM130171

E3L005627
Internal ID: BDB005627
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005627/BDB005627.sdf
Basic Properties
Compound ID
E3L005627
Internal ID
BDB005627
Molecular formula
C19H25N3O2
Molecular weight
327.428000
Exact mass
327.194677
XLogP
2.9270
TPSA
66.1500
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 270.00000000 nM
1 activity record(s) imported
InChIKey
BDJOBVWMWUXEIP-UHFFFAOYSA-N
SMILES
COc1cc(CNC2CCCC2)cc2[nH]c(=O)c3c(c12)NCCC3
Aliases
BDBM130171 (preferred) 8-[(cyclopentylamino)methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130171 (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:BDBM130171 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130171 Open - 10.7270/Q2SQ8Z3Z
PubChem CID67381396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC2CCCC2)cc2[nH]c(=O)c3c(c12)NCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005627/BDB005627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005627/BDB005627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005627/BDB005627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005627/BDB005627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005627/BDB005627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130171 IC50 270 nM Moderate DOI: 10.7270/Q2SQ8Z3Z 1