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BDBM787029

E3L042798
Internal ID: BDB042798
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042798/BDB042798.sdf
Basic Properties
Compound ID
E3L042798
Internal ID
BDB042798
Molecular formula
C23H18F4N4O
Molecular weight
442.416000
Exact mass
442.141674
XLogP
4.8245
TPSA
81.5700
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 108.00000000 nM
1 activity record(s) imported
InChIKey
MDWDKVNEURUANU-UYAOXDASSA-N
SMILES
N#Cc1ccc([C@H]2c3n[nH]c(=O)c4cc(F)cc(c34)N[C@@H]2C2CCC(F)(F)CC2)cc1F
Aliases
BDBM787029 (preferred) 4-[(11R,12R)-11-(4,4-difluorocyclohexyl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]-2-fluorobenzonitrile (source_name) BDBM787029 (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:BDBM787029 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787029 Open - 10.7270/Q28K7FWN
PubChem CID170450119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc([C@H]2c3n[nH]c(=O)c4cc(F)cc(c34)N[C@@H]2C2CCC(F)(F)CC2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042798/BDB042798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042798/BDB042798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042798/BDB042798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042798/BDB042798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042798/BDB042798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787029 IC50 108 nM Moderate DOI: 10.7270/Q28K7FWN 1