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BDBM786973

E3L042742
Internal ID: BDB042742
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042742/BDB042742.sdf
Basic Properties
Compound ID
E3L042742
Internal ID
BDB042742
Molecular formula
C19H17ClFN3O
Molecular weight
357.816000
Exact mass
357.104418
XLogP
4.2976
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
VZTYBKHWGSTWCU-DLBZAZTESA-N
SMILES
CC(C)[C@H]1Nc2cc(F)cc3c(=O)[nH]nc(c23)[C@H]1c1ccccc1Cl
Aliases
BDBM786973 (preferred) (11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-propan-2-yl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM786973 (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:BDBM786973 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM786973 Open - 10.7270/Q28K7FWN
PubChem CID178185402 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H]1Nc2cc(F)cc3c(=O)[nH]nc(c23)[C@H]1c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042742/BDB042742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042742/BDB042742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042742/BDB042742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042742/BDB042742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042742/BDB042742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM786973 IC50 18 nM High DOI: 10.7270/Q28K7FWN 1