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BDBM214477

E3L009369
Internal ID: BDB009369
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009369/BDB009369.sdf
Basic Properties
Compound ID
E3L009369
Internal ID
BDB009369
Molecular formula
C27H25FN4O5
Molecular weight
504.518000
Exact mass
504.180898
XLogP
2.9369
TPSA
121.4600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 0.50000000 nM
1 activity record(s) imported
InChIKey
VFLSSCPGZYZKGQ-QFIPXVFZSA-N
SMILES
O=C(N[C@H]1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O)OCc1ccccc1
Aliases
BDBM214477 (preferred) benzyl N-[(3S)-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (source_name) BDBM214477 (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:BDBM214477 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214477 Open - 10.7270/Q2BZ64XD
PubChem CID134157867 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@H]1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009369/BDB009369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009369/BDB009369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009369/BDB009369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009369/BDB009369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009369/BDB009369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214477 Ki 0.5 nM Very high DOI: 10.7270/Q2BZ64XD 1