< Back to small molecule database

BDBM50145152

E3L046640
Internal ID: BDB046640
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046640/BDB046640.sdf
Basic Properties
Compound ID
E3L046640
Internal ID
BDB046640
Molecular formula
C19H15FN6O
Molecular weight
362.368000
Exact mass
362.129137
XLogP
2.4894
TPSA
88.4900
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 1.50000000 nM
2 activity record(s) imported
InChIKey
VGCYLQAHCSEGLE-HZPDHXFCSA-N
SMILES
Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cccc(c23)N[C@@H]1c1ccc(F)cc1
Aliases
BDBM50145152 (preferred) (11S,12R)-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM50145152 (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:BDBM50145152 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145152 Open - 10.1021/acs.jmedchem.5b01498 PMID: 26652717
PubChem CID135924334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cccc(c23)N[C@@H]1c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046640/BDB046640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046640/BDB046640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046640/BDB046640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046640/BDB046640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046640/BDB046640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145152 IC50 1.5 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145152 EC50 5.1 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1