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BDBM214259

E3L009183
Internal ID: BDB009183
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009183/BDB009183.sdf
Basic Properties
Compound ID
E3L009183
Internal ID
BDB009183
Molecular formula
C30H34N4O4
Molecular weight
514.626000
Exact mass
514.258006
XLogP
4.4212
TPSA
104.3900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 556.00000000 nM
1 activity record(s) imported
InChIKey
FJOVJXZDYRCLBE-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(CCc2n[nH]c(=O)c3c2CCCC3)c1)C1CCCN(C(=O)OCc2ccccc2)C1
Aliases
BDBM214259 (preferred) benzyl 3-[[3-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]phenyl]carbamoyl]piperidine-1-carboxylate (source_name) BDBM214259 (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:BDBM214259 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214259 Open - 10.7270/Q2BZ64XD
PubChem CID69045515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(CCc2n[nH]c(=O)c3c2CCCC3)c1)C1CCCN(C(=O)OCc2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009183/BDB009183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009183/BDB009183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009183/BDB009183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009183/BDB009183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009183/BDB009183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214259 Ki 556 nM Moderate DOI: 10.7270/Q2BZ64XD 1