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BDBM191185

E3L007975
Internal ID: BDB007975
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007975/BDB007975.sdf
Basic Properties
Compound ID
E3L007975
Internal ID
BDB007975
Molecular formula
C26H34N4O6
Molecular weight
498.580000
Exact mass
498.247835
XLogP
1.4211
TPSA
114.0600
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 19000.00000000 nM
1 activity record(s) imported
InChIKey
CVRMLBHUCXVUNB-UHFFFAOYSA-N
SMILES
COCCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(OC)cc2)CC1
Aliases
BDBM191185 (preferred) 2-[4-(4-Methoxy-benzoyl)-piperidin-1-yl]-N-(2-methoxy-ethyl)-N-(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-ylmethyl)-acetamide (source_name) BDBM191185 (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:BDBM191185 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191185 Open - 10.7270/Q20P0XTF
PubChem CID136237435 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(OC)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007975/BDB007975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007975/BDB007975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007975/BDB007975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007975/BDB007975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007975/BDB007975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191185 IC50 >19000 nM Low DOI: 10.7270/Q20P0XTF 1