< Back to small molecule database

BDBM50586861

E3L061806
Internal ID: BDB061806
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061806/BDB061806.sdf
Basic Properties
Compound ID
E3L061806
Internal ID
BDB061806
Molecular formula
C30H34N8O3
Molecular weight
554.655000
Exact mass
554.275387
XLogP
4.7651
TPSA
142.3600
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 306.00000000 nM
1 activity record(s) imported
InChIKey
CEEKXOGEUVTDDR-JOCHJYFZSA-N
SMILES
CCOc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](CC)C(=O)N2C
Aliases
BDBM50586861 (preferred) 2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxyphenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50586861 (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:BDBM50586861 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586861 Open - 10.1021/acs.jmedchem.1c01535 PMID: 34813314
PubChem CID166631411 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](CC)C(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061806/BDB061806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061806/BDB061806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061806/BDB061806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061806/BDB061806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061806/BDB061806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50586861 IC50 306 nM Moderate DOI: 10.1021/acs.jmedchem.1c01535
PMID: 34813314 		1