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BDBM214104

E3L009033
Internal ID: BDB009033
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009033/BDB009033.sdf
Basic Properties
Compound ID
E3L009033
Internal ID
BDB009033
Molecular formula
C23H23N3O3S
Molecular weight
421.522000
Exact mass
421.146013
XLogP
3.9026
TPSA
91.9200
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
RRDQYEGIJAIWMH-UHFFFAOYSA-N
SMILES
O=C(CCC(=O)c1cccs1)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214104 (preferred) 4-oxo-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide (source_name) BDBM214104 (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:BDBM214104 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214104 Open - 10.7270/Q2BZ64XD
PubChem CID69045022 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCC(=O)c1cccs1)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009033/BDB009033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009033/BDB009033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009033/BDB009033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009033/BDB009033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009033/BDB009033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214104 Ki 5 nM Very high DOI: 10.7270/Q2BZ64XD 1