< Back to small molecule database

BDBM595738

E3L029654
Internal ID: BDB029654
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029654/BDB029654.sdf
Basic Properties
Compound ID
E3L029654
Internal ID
BDB029654
Molecular formula
C23H26N6O2
Molecular weight
418.501000
Exact mass
418.211724
XLogP
1.8409
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 7.20000000 nM
1 activity record(s) imported
InChIKey
KDLMOHGUJZDVDN-UHFFFAOYSA-N
SMILES
Cc1cc2ncc(CN3CCN(c4ccc(C(=O)NC5CC5)nc4)CC3)cc2[nH]c1=O
Aliases
BDBM595738 (preferred) N-cyclopropyl-5-[4-[(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM595738 (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:BDBM595738 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595738 Open - 10.7270/Q2W95F3D
PubChem CID166088847 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ncc(CN3CCN(c4ccc(C(=O)NC5CC5)nc4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029654/BDB029654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029654/BDB029654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029654/BDB029654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029654/BDB029654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029654/BDB029654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595738 IC50 7.2 nM Very high DOI: 10.7270/Q2W95F3D 1