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BDBM50055925

E3L045057
Internal ID: BDB045057
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045057/BDB045057.sdf
Basic Properties
Compound ID
E3L045057
Internal ID
BDB045057
Molecular formula
C28H36BrFN4O5
Molecular weight
607.521000
Exact mass
606.185311
XLogP
4.4525
TPSA
121.7700
HBA / HBD
6 / 4
Rotatable bonds
11
Heavy atoms / rings
39 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
ASRZOKKKEGIGOW-JOCHJYFZSA-N
SMILES
COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2cc(OC)c(OC)cc2Br)ccc1F
Aliases
BDBM50055925 (preferred) (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (source_name) BDBM50055925 (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:BDBM50055925 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50055925 Open - 10.1016/j.bmcl.2014.07.054 PMID: 25086681
PubChem CID90285610 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2cc(OC)c(OC)cc2Br)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045057/BDB045057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045057/BDB045057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045057/BDB045057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045057/BDB045057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045057/BDB045057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50055925 IC50 >30000 nM Low DOI: 10.1016/j.bmcl.2014.07.054
PMID: 25086681 		1