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BDBM50329013

E3L052814
Internal ID: BDB052814
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052814/BDB052814.sdf
Basic Properties
Compound ID
E3L052814
Internal ID
BDB052814
Molecular formula
C30H33FN4O3
Molecular weight
516.617000
Exact mass
516.253669
XLogP
4.8561
TPSA
58.9700
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
KKDOIFGJXXIEDL-UHFFFAOYSA-N
SMILES
Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(OCCN(C)C)cc2n1-c1ccccc1
Aliases
BDBM50329013 (preferred) (6-(2-(dimethylamino)ethoxy)-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-indol-3-yl)(piperazin-1-yl)methanone (source_name) BDBM50329013 (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:BDBM50329013 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329013 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID52944640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(OCCN(C)C)cc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052814/BDB052814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052814/BDB052814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052814/BDB052814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052814/BDB052814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052814/BDB052814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329013 IC50 29 nM High DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1