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BDBM636724

E3L031953
Internal ID: BDB031953
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031953/BDB031953.sdf
Basic Properties
Compound ID
E3L031953
Internal ID
BDB031953
Molecular formula
C31H24F4N6O3S
Molecular weight
636.631000
Exact mass
636.156673
XLogP
4.6856
TPSA
122.1900
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
SYOHFHPKBUPMJS-UHFFFAOYSA-N
SMILES
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM636724 (preferred) N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM636724 (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:BDBM636724 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636724 Open - 10.7270/Q2C82FFR
PubChem CID155285948 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031953/BDB031953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031953/BDB031953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031953/BDB031953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031953/BDB031953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031953/BDB031953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM636724 IC50 5 nM Very high DOI: 10.7270/Q2C82FFR 1