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BDBM50419724

E3L055511
Internal ID: BDB055511
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055511/BDB055511.sdf
Basic Properties
Compound ID
E3L055511
Internal ID
BDB055511
Molecular formula
C35H33F2N3O2
Molecular weight
565.664000
Exact mass
565.254084
XLogP
6.4581
TPSA
57.5000
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 427.00000000 nM
1 activity record(s) imported
InChIKey
OXROOOYWAHBMTP-UHFFFAOYSA-N
SMILES
Cc1c(F)cccc1Cc1cc2c(cc1O)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
Aliases
BDBM50419724 (preferred) [2,6-Bis[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone (source_name) BDBM50419724 (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:BDBM50419724 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50419724 Open - 10.1016/j.bmc.2011.11.063 PMID: 22200345
PubChem CID57401188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)cccc1Cc1cc2c(cc1O)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055511/BDB055511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055511/BDB055511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055511/BDB055511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055511/BDB055511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055511/BDB055511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50419724 IC50 427 nM Moderate DOI: 10.1016/j.bmc.2011.11.063
PMID: 22200345 		1