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BDBM50014050

E3L043797
Internal ID: BDB043797
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043797/BDB043797.sdf
Basic Properties
Compound ID
E3L043797
Internal ID
BDB043797
Molecular formula
C32H48N6O7
Molecular weight
628.771000
Exact mass
628.358448
XLogP
1.4960
TPSA
194.7700
HBA / HBD
8 / 7
Rotatable bonds
16
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
SRXTZSLIJDIGDB-OBBCHVIHSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CNC=O
Aliases
BDBM50014050 (preferred) {1-[1-(1-Cyclohexylmethyl-4-formylamino-2,3-dihydroxy-butylcarbamoyl)-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50014050 (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:BDBM50014050 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014050 Open - 10.1021/jm00168a009 PMID: 2187994
PubChem CID14654567 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CNC=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043797/BDB043797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043797/BDB043797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043797/BDB043797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043797/BDB043797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043797/BDB043797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014050 IC50 63 nM High DOI: 10.1021/jm00168a009
PMID: 2187994 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014050 IC50 8 nM Very high DOI: 10.1021/jm00168a009
PMID: 2187994 		1