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BDBM214016

E3L008949
Internal ID: BDB008949
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008949/BDB008949.sdf
Basic Properties
Compound ID
E3L008949
Internal ID
BDB008949
Molecular formula
C21H26N4O2
Molecular weight
366.465000
Exact mass
366.205576
XLogP
2.6970
TPSA
87.7400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 195.00000000 nM
1 activity record(s) imported
InChIKey
KSGKPMLLGWMFIW-UHFFFAOYSA-N
SMILES
O=C(NC1CCCCC1)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccn1
Aliases
BDBM214016 (preferred) N-cyclohexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxamide (source_name) BDBM214016 (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:BDBM214016 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214016 Open - 10.7270/Q2BZ64XD
PubChem CID69047859 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCCCC1)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008949/BDB008949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008949/BDB008949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008949/BDB008949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008949/BDB008949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008949/BDB008949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214016 Ki 195 nM Moderate DOI: 10.7270/Q2BZ64XD 1