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BDBM636722

E3L031951
Internal ID: BDB031951
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031951/BDB031951.sdf
Basic Properties
Compound ID
E3L031951
Internal ID
BDB031951
Molecular formula
C33H29F4N5O6S
Molecular weight
699.683000
Exact mass
699.177468
XLogP
3.9526
TPSA
173.3200
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
49 / 5
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
QOKRGHZZWOEZGQ-YTTGMZPUSA-N
SMILES
C[C@](O)(CS(=O)(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
Aliases
BDBM636722 (preferred) (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]sulfonyl-2-hydroxy-2-methylpropanamide (source_name) BDBM636722 (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:BDBM636722 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636722 Open - 10.7270/Q2C82FFR
PubChem CID155285924 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@](O)(CS(=O)(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031951/BDB031951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031951/BDB031951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031951/BDB031951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031951/BDB031951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031951/BDB031951.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM636722 IC50 0.6 nM Very high DOI: 10.7270/Q2C82FFR 1