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BDBM717574

E3L035857
Internal ID: BDB035857
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035857/BDB035857.sdf
Basic Properties
Compound ID
E3L035857
Internal ID
BDB035857
Molecular formula
C25H29N5O2
Molecular weight
431.540000
Exact mass
431.232125
XLogP
2.3230
TPSA
78.4300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 0.80000000 nM
1 activity record(s) imported
InChIKey
QUVWUTAYZQTPCY-UHFFFAOYSA-N
SMILES
CCC1=Cc2ncc(CN3CC4CN(c5ccc(C(=O)NC)nc5)CC4C3)cc2CC1=O
Aliases
BDBM717574 (preferred) 5-(5-((7-ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl)hexahydropyrrolo [3,4-c]pyrrol-2(1H)-yl)-N-methylpicolinamide (source_name) BDBM717574 (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:BDBM717574 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM717574 Open - 10.7270/Q2NC65Q2
PubChem CID175680475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1=Cc2ncc(CN3CC4CN(c5ccc(C(=O)NC)nc5)CC4C3)cc2CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035857/BDB035857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035857/BDB035857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035857/BDB035857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035857/BDB035857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035857/BDB035857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM717574 IC50 0.8 nM Very high DOI: 10.7270/Q2NC65Q2 1