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BDBM214105

E3L009034
Internal ID: BDB009034
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009034/BDB009034.sdf
Basic Properties
Compound ID
E3L009034
Internal ID
BDB009034
Molecular formula
C22H23N5O2S
Molecular weight
421.526000
Exact mass
421.157246
XLogP
3.0687
TPSA
100.6300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
JZGVXTQELZTTNE-UHFFFAOYSA-N
SMILES
Cc1ccnc(SCC(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)n1
Aliases
BDBM214105 (preferred) 2-(4-methylpyrimidin-2-yl)sulfanyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]acetamide (source_name) BDBM214105 (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:BDBM214105 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214105 Open - 10.7270/Q2BZ64XD
PubChem CID69044391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(SCC(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009034/BDB009034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009034/BDB009034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009034/BDB009034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009034/BDB009034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009034/BDB009034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214105 Ki 56 nM High DOI: 10.7270/Q2BZ64XD 1