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BDBM636725

E3L031954
Internal ID: BDB031954
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031954/BDB031954.sdf
Basic Properties
Compound ID
E3L031954
Internal ID
BDB031954
Molecular formula
C30H24F4N6O6
Molecular weight
640.550000
Exact mass
640.169345
XLogP
4.5572
TPSA
158.6100
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
NIOMTPKIOLNRTQ-UHFFFAOYSA-N
SMILES
CC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)N1CCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM636725 (preferred) N-[2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM636725 (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:BDBM636725 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636725 Open - 10.7270/Q2C82FFR
PubChem CID155285972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)N1CCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031954/BDB031954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031954/BDB031954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031954/BDB031954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031954/BDB031954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031954/BDB031954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM636725 IC50 7 nM Very high DOI: 10.7270/Q2C82FFR 1