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BDBM787005

E3L042774
Internal ID: BDB042774
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042774/BDB042774.sdf
Basic Properties
Compound ID
E3L042774
Internal ID
BDB042774
Molecular formula
C16H10ClF2N3O
Molecular weight
333.725000
Exact mass
333.048046
XLogP
3.4121
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
LKVZPCJMHBKUDR-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cc(F)cc13)NCC2c1ccc(Cl)c(F)c1
Aliases
BDBM787005 (preferred) 12-(4-Chloro-3-fluorophenyl)-7-fluoro-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM787005 (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:BDBM787005 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787005 Open - 10.7270/Q28K7FWN
PubChem CID170435488 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)NCC2c1ccc(Cl)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042774/BDB042774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042774/BDB042774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042774/BDB042774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042774/BDB042774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042774/BDB042774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787005 IC50 42 nM High DOI: 10.7270/Q28K7FWN 1