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BDBM214150

E3L009077
Internal ID: BDB009077
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009077/BDB009077.sdf
Basic Properties
Compound ID
E3L009077
Internal ID
BDB009077
Molecular formula
C21H20N4O3
Molecular weight
376.416000
Exact mass
376.153540
XLogP
2.5924
TPSA
107.9700
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 82.00000000 nM
1 activity record(s) imported
InChIKey
OOWZYDKHANTMGH-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1cccnc1O
Aliases
BDBM214150 (preferred) 2-oxo-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyridine-3-carboxamide (source_name) BDBM214150 (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:BDBM214150 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214150 Open - 10.7270/Q2BZ64XD
PubChem CID69090705 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1cccnc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009077/BDB009077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009077/BDB009077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009077/BDB009077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009077/BDB009077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009077/BDB009077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214150 Ki 82 nM High DOI: 10.7270/Q2BZ64XD 1