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BDBM213906

E3L008845
Internal ID: BDB008845
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008845/BDB008845.sdf
Basic Properties
Compound ID
E3L008845
Internal ID
BDB008845
Molecular formula
C26H25N5O2
Molecular weight
439.519000
Exact mass
439.200825
XLogP
3.9859
TPSA
92.6700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
AYVMPDKZGFDEKT-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cnn1-c1ccccc1
Aliases
BDBM213906 (preferred) 5-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1-phenylpyrazole-4-carboxamide (source_name) BDBM213906 (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:BDBM213906 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213906 Open - 10.7270/Q2BZ64XD
PubChem CID59755750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cnn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008845/BDB008845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008845/BDB008845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008845/BDB008845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008845/BDB008845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008845/BDB008845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213906 Ki 9 nM Very high DOI: 10.7270/Q2BZ64XD 2 source records