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BDBM787047

E3L042816
Internal ID: BDB042816
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042816/BDB042816.sdf
Basic Properties
Compound ID
E3L042816
Internal ID
BDB042816
Molecular formula
C19H19F3N6O
Molecular weight
404.396000
Exact mass
404.157244
XLogP
2.9422
TPSA
88.4900
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 438.00000000 nM
1 activity record(s) imported
InChIKey
YLPQPBIGILFUNB-UHFFFAOYSA-N
SMILES
Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1C1CCC(F)(F)CC1
Aliases
BDBM787047 (preferred) 11-(4,4-Difluorocyclohexyl)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM787047 (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:BDBM787047 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787047 Open - 10.7270/Q28K7FWN
PubChem CID178185435 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1C1CCC(F)(F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042816/BDB042816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042816/BDB042816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042816/BDB042816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042816/BDB042816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042816/BDB042816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787047 IC50 438 nM Moderate DOI: 10.7270/Q28K7FWN 1