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BDBM50165495

E3L047181
Internal ID: BDB047181
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047181/BDB047181.sdf
Basic Properties
Compound ID
E3L047181
Internal ID
BDB047181
Molecular formula
C24H18N6O2
Molecular weight
422.448000
Exact mass
422.149124
XLogP
3.3469
TPSA
105.5600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
VISZZGFBPNGECS-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)c1ccc(-n2cccn2)nc1
Aliases
BDBM50165495 (preferred) N-[3-(4-Oxo-3,4-dihydro-phthalazin-1-ylmethyl)-phenyl]-6-pyrazol-1-yl-nicotinamide (source_name) BDBM50165495 (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:BDBM50165495 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165495 Open - 10.1016/j.bmcl.2005.03.026 PMID: 15837300
PubChem CID44402115 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)c3ccccc23)c1)c1ccc(-n2cccn2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047181/BDB047181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047181/BDB047181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047181/BDB047181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047181/BDB047181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047181/BDB047181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165495 IC50 47 nM High DOI: 10.1016/j.bmcl.2005.03.026
PMID: 15837300 		1