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BDBM787011

E3L042780
Internal ID: BDB042780
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042780/BDB042780.sdf
Basic Properties
Compound ID
E3L042780
Internal ID
BDB042780
Molecular formula
C23H25ClFN3O
Molecular weight
413.924000
Exact mass
413.167018
XLogP
5.6946
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
KJZMPBWUGJHFKW-FXAWDEMLSA-N
SMILES
Cc1cc(C)c([C@@H]2c3n[nH]c(=O)c4cc(F)cc(c34)N[C@H]2CC(C)(C)C)c(Cl)c1
Aliases
BDBM787011 (preferred) (11S,12S)-12-(2-chloro-4,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-fluoro-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM787011 (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:BDBM787011 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787011 Open - 10.7270/Q28K7FWN
PubChem CID178185416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c([C@@H]2c3n[nH]c(=O)c4cc(F)cc(c34)N[C@H]2CC(C)(C)C)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042780/BDB042780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042780/BDB042780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042780/BDB042780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042780/BDB042780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042780/BDB042780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787011 IC50 49 nM High DOI: 10.7270/Q28K7FWN 1