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BDBM707223

E3L035146
Internal ID: BDB035146
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035146/BDB035146.sdf
Basic Properties
Compound ID
E3L035146
Internal ID
BDB035146
Molecular formula
C25H34N6O2
Molecular weight
450.587000
Exact mass
450.274324
XLogP
1.6375
TPSA
89.9300
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.61000000 nM
1 activity record(s) imported
InChIKey
CSXLAAVTIDOUDO-UHFFFAOYSA-N
SMILES
CCC1=CC2N=CC(CN3CCN(c4ccc(C(=O)NCC5CC5)nc4)CC3)CC2NC1=O
Aliases
BDBM707223 (preferred) N-(cyclopropylmethyl)-5-(4-((7-ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl)piperazin-1-yl)picolinamide (source_name) BDBM707223 (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:BDBM707223 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707223 Open - 10.7270/Q2542T3K
PubChem CID172991714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1=CC2N=CC(CN3CCN(c4ccc(C(=O)NCC5CC5)nc4)CC3)CC2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035146/BDB035146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035146/BDB035146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035146/BDB035146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035146/BDB035146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035146/BDB035146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM707223 IC50 0.61 nM Very high DOI: 10.7270/Q2542T3K 1