< Back to small molecule database

BDBM787052

E3L042821
Internal ID: BDB042821
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042821/BDB042821.sdf
Basic Properties
Compound ID
E3L042821
Internal ID
BDB042821
Molecular formula
C20H17ClFN3O2
Molecular weight
385.826000
Exact mass
385.099333
XLogP
3.6781
TPSA
67.0100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 854.00000000 nM
1 activity record(s) imported
InChIKey
VOYPNRVRDSVYTB-OXNYHJJDSA-N
SMILES
O=c1[nH]nc2c3c(cc(F)cc13)N[C@@H]([C@H]1CCOC1)[C@@H]2c1ccccc1Cl
Aliases
BDBM787052 (preferred) (11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM787052 (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:BDBM787052 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787052 Open - 10.7270/Q28K7FWN
PubChem CID170615467 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cc(F)cc13)N[C@@H]([C@H]1CCOC1)[C@@H]2c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042821/BDB042821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042821/BDB042821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042821/BDB042821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042821/BDB042821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042821/BDB042821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787052 IC50 854 nM Moderate DOI: 10.7270/Q28K7FWN 1