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BDBM50499831

E3L057962
Internal ID: BDB057962
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057962/BDB057962.sdf
Basic Properties
Compound ID
E3L057962
Internal ID
BDB057962
Molecular formula
C27H24N6O2
Molecular weight
464.529000
Exact mass
464.196074
XLogP
3.3040
TPSA
105.9800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
EC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
IKQHDIWVNYTTAS-UHFFFAOYSA-N
SMILES
CC(c1cccc(C(=O)N2CCN(c3ncccc3C#N)CC2)c1)c1n[nH]c(=O)c2ccccc12
Aliases
BDBM50499831 (preferred) 2-[4-[3-[1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (source_name) BDBM50499831 (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:BDBM50499831 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499831 Open - 10.1016/j.bmcl.2015.10.079 PMID: 26546219
PubChem CID127037777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1cccc(C(=O)N2CCN(c3ncccc3C#N)CC2)c1)c1n[nH]c(=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057962/BDB057962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057962/BDB057962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057962/BDB057962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057962/BDB057962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057962/BDB057962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499831 EC50 27 nM High DOI: 10.1016/j.bmcl.2015.10.079
PMID: 26546219 		1