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BDBM636723

E3L031952
Internal ID: BDB031952
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031952/BDB031952.sdf
Basic Properties
Compound ID
E3L031952
Internal ID
BDB031952
Molecular formula
C33H29F4N5O5
Molecular weight
651.617000
Exact mass
651.210482
XLogP
4.5544
TPSA
148.4100
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
TVOBRCWLURXJSE-YTTGMZPUSA-N
SMILES
C[C@](O)(COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
Aliases
BDBM636723 (preferred) (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]oxy-2-hydroxy-2-methylpropanamide (source_name) BDBM636723 (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:BDBM636723 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636723 Open - 10.7270/Q2C82FFR
PubChem CID155285986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@](O)(COC1CCN(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/BDB031952/BDB031952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031952/BDB031952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031952/BDB031952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031952/BDB031952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031952/BDB031952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM636723 IC50 2 nM Very high DOI: 10.7270/Q2C82FFR 1