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BDBM191222

E3L007991
Internal ID: BDB007991
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007991/BDB007991.sdf
Basic Properties
Compound ID
E3L007991
Internal ID
BDB007991
Molecular formula
C24H28N4O5
Molecular weight
452.511000
Exact mass
452.205970
XLogP
0.9886
TPSA
113.6200
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 16700.00000000 nM
1 activity record(s) imported
InChIKey
KCPVCFVLESRBRB-UHFFFAOYSA-N
SMILES
O=C(CN1CCC(C(=O)c2ccc3c(c2)CCO3)CC1)NCc1nc2c(c(=O)[nH]1)COCC2
Aliases
BDBM191222 (preferred) 2-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide (source_name) BDBM191222 (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:BDBM191222 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191222 Open - 10.7270/Q20P0XTF
PubChem CID136237337 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCC(C(=O)c2ccc3c(c2)CCO3)CC1)NCc1nc2c(c(=O)[nH]1)COCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007991/BDB007991.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007991/BDB007991.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007991/BDB007991.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007991/BDB007991.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007991/BDB007991.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191222 IC50 16700 nM Low DOI: 10.7270/Q20P0XTF 1