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BDBM50365571

E3L054166
Internal ID: BDB054166
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054166/BDB054166.sdf
Basic Properties
Compound ID
E3L054166
Internal ID
BDB054166
Molecular formula
C33H40F2N2O4
Molecular weight
566.689000
Exact mass
566.295614
XLogP
5.1036
TPSA
79.8200
HBA / HBD
5 / 3
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 0.08000000 nM
2 activity record(s) imported
InChIKey
IWJPAZAMBMFUOO-VTIYRKAUSA-N
SMILES
COCC(F)(F)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2ccc(-c3ccccc3CCNC(C)=O)cc2C)cc1
Aliases
BDBM50365571 (preferred) N-[2-[2-[4-[(3S,4R)-4-[4-[(2,2-difluoro-3-methoxypropoxy)methyl]phenyl]-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide (source_name) BDBM50365571 (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:BDBM50365571 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365571 Open - 10.1016/j.bmcl.2012.01.044 PMID: 22325946
PubChem CID46931848 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC(F)(F)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2ccc(-c3ccccc3CCNC(C)=O)cc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054166/BDB054166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054166/BDB054166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054166/BDB054166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054166/BDB054166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054166/BDB054166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50365571 IC50 0.08 nM Very high DOI: 10.1016/j.bmcl.2012.01.044
PMID: 22325946 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50365571 IC50 0.32 nM Very high DOI: 10.1016/j.bmcl.2012.01.044
PMID: 22325946 		1