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BDBM50329041

E3L052842
Internal ID: BDB052842
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052842/BDB052842.sdf
Basic Properties
Compound ID
E3L052842
Internal ID
BDB052842
Molecular formula
C25H22FN3O2
Molecular weight
415.468000
Exact mass
415.169605
XLogP
4.6073
TPSA
46.5000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 63.00000000 nM
1 activity record(s) imported
InChIKey
VCQIDXKDIBCRAR-UHFFFAOYSA-N
SMILES
O=C(c1c(Oc2cccc(F)c2)n(-c2ccccc2)c2ccccc12)N1CCNCC1
Aliases
BDBM50329041 (preferred) (2-(3-fluorophenoxy)-1-phenyl-1H-indol-3-yl)(piperazin-1-yl)methanone (source_name) BDBM50329041 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50329041 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329041 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID52945778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c(Oc2cccc(F)c2)n(-c2ccccc2)c2ccccc12)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052842/BDB052842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052842/BDB052842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052842/BDB052842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052842/BDB052842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052842/BDB052842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329041 IC50 63 nM High DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1