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BDBM595799

E3L029708
Internal ID: BDB029708
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029708/BDB029708.sdf
Basic Properties
Compound ID
E3L029708
Internal ID
BDB029708
Molecular formula
C21H26N6O
Molecular weight
378.480000
Exact mass
378.216809
XLogP
2.1646
TPSA
70.0500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 8.80000000 nM
1 activity record(s) imported
InChIKey
HIMORBXERUDYHZ-UHFFFAOYSA-N
SMILES
Cc1cnc(N2CCN(Cc3cnc4cc(C5CC5)c(=O)[nH]c4c3)CC2)n1C
Aliases
BDBM595799 (preferred) 3-cyclopropyl-7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one (source_name) BDBM595799 (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:BDBM595799 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595799 Open - 10.7270/Q2W95F3D
PubChem CID166088946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(N2CCN(Cc3cnc4cc(C5CC5)c(=O)[nH]c4c3)CC2)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029708/BDB029708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029708/BDB029708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029708/BDB029708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029708/BDB029708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029708/BDB029708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595799 IC50 8.8 nM Very high DOI: 10.7270/Q2W95F3D 1