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BDBM50365572

E3L054167
Internal ID: BDB054167
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054167/BDB054167.sdf
Basic Properties
Compound ID
E3L054167
Internal ID
BDB054167
Molecular formula
C34H44N2O4
Molecular weight
544.736000
Exact mass
544.330108
XLogP
5.1044
TPSA
79.8200
HBA / HBD
5 / 3
Rotatable bonds
12
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 0.05000000 nM
2 activity record(s) imported
InChIKey
QUFANDXAWBYANX-MITYIVFKSA-N
SMILES
COC[C@H](C)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2ccc(-c3ccccc3CCNC(C)=O)cc2C)cc1
Aliases
BDBM50365572 (preferred) N-[2-[2-[4-[(3S,4R)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide (source_name) BDBM50365572 (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:BDBM50365572 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365572 Open - 10.1016/j.bmcl.2012.01.044 PMID: 22325946
PubChem CID46912235 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@H](C)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/BDB054167/BDB054167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054167/BDB054167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054167/BDB054167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054167/BDB054167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054167/BDB054167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50365572 IC50 0.44 nM Very high DOI: 10.1016/j.bmcl.2012.01.044
PMID: 22325946 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50365572 IC50 0.05 nM Very high DOI: 10.1016/j.bmcl.2012.01.044
PMID: 22325946 		1