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BDBM50145142

E3L046630
Internal ID: BDB046630
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046630/BDB046630.sdf
Basic Properties
Compound ID
E3L046630
Internal ID
BDB046630
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 2.30000000 nM
2 activity record(s) imported
InChIKey
VGCYLQAHCSEGLE-UHFFFAOYSA-N
SMILES
Cn1ncnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccc(F)cc1
Aliases
BDBM50145142 (preferred) 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) BDBM50145142 (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:BDBM50145142 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145142 Open - 10.1021/acs.jmedchem.5b01498 PMID: 26652717
PubChem CID136186308 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046630/BDB046630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046630/BDB046630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046630/BDB046630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046630/BDB046630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046630/BDB046630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145142 IC50 2.3 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145142 EC50 6.9 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1