< Back to small molecule database

BDBM786964

E3L042733
Internal ID: BDB042733
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042733/BDB042733.sdf
Basic Properties
Compound ID
E3L042733
Internal ID
BDB042733
Molecular formula
C17H12ClF2N3O
Molecular weight
347.752000
Exact mass
347.063696
XLogP
3.8006
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
UKZMLJSOYNCMBD-SKKCEABJSA-N
SMILES
C[C@H]1Nc2cc(F)cc3c(=O)[nH]nc(c23)C1c1ccc(Cl)cc1F
Aliases
BDBM786964 (preferred) (11R)-12-(4-chloro-2-fluorophenyl)-7-fluoro-11-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM786964 (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:BDBM786964 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM786964 Open - 10.7270/Q28K7FWN
PubChem CID178185400 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1Nc2cc(F)cc3c(=O)[nH]nc(c23)C1c1ccc(Cl)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042733/BDB042733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042733/BDB042733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042733/BDB042733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042733/BDB042733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042733/BDB042733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM786964 IC50 9 nM Very high DOI: 10.7270/Q28K7FWN 1