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BDBM50380995

E3L054543
Internal ID: BDB054543
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054543/BDB054543.sdf
Basic Properties
Compound ID
E3L054543
Internal ID
BDB054543
Molecular formula
C25H25BrF2N4O3
Molecular weight
547.400000
Exact mass
546.107809
XLogP
3.5611
TPSA
110.2500
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 0.22000000 nM
2 activity record(s) imported
InChIKey
GMLLRQVRERMQBQ-CJAUYULYSA-N
SMILES
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(C(N)=O)c2ccc(F)c(F)c2)c1Br
Aliases
BDBM50380995 (preferred) (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidine-4-carboxamide (source_name) BDBM50380995 (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:BDBM50380995 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380995 Open - 10.1016/j.bmcl.2012.03.014 PMID: 22450130
PubChem CID70687502 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(C(N)=O)c2ccc(F)c(F)c2)c1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054543/BDB054543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054543/BDB054543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054543/BDB054543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054543/BDB054543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054543/BDB054543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380995 IC50 0.22 nM Very high DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380995 IC50 0.6 nM Very high DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1