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BDBM214048

E3L008979
Internal ID: BDB008979
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008979/BDB008979.sdf
Basic Properties
Compound ID
E3L008979
Internal ID
BDB008979
Molecular formula
C28H28N6O2
Molecular weight
480.572000
Exact mass
480.227374
XLogP
3.2494
TPSA
117.2800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
Ki unknown 609.00000000 nM
1 activity record(s) imported
InChIKey
IWAKKXXCZUEQCF-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2ccc(-c3ccc(Cc4n[nH]c(=O)c5c4CCCC5)cn3)nc2)c2c1CCCC2
Aliases
BDBM214048 (preferred) 4-[[6-[5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214048 (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:BDBM214048 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214048 Open - 10.7270/Q2BZ64XD
PubChem CID69089468 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2ccc(-c3ccc(Cc4n[nH]c(=O)c5c4CCCC5)cn3)nc2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008979/BDB008979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008979/BDB008979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008979/BDB008979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008979/BDB008979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008979/BDB008979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214048 Ki 609 nM Moderate DOI: 10.7270/Q2BZ64XD 1