< Back to small molecule database

BDBM50022628

E3L044212
Internal ID: BDB044212
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044212/BDB044212.sdf
Basic Properties
Compound ID
E3L044212
Internal ID
BDB044212
Molecular formula
C32H53N3O6S
Molecular weight
607.858000
Exact mass
607.365507
XLogP
4.1933
TPSA
136.9900
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
42 / 2
Activity summary
IC50 unknown 0.50000000 nM
1 activity record(s) imported
InChIKey
NFJRCRRYYADAGX-AJIIGFCHSA-N
SMILES
CSC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50022628 (preferred) {1-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-methylsulfanyl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50022628 (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:BDBM50022628 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022628 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID14212917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044212/BDB044212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044212/BDB044212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044212/BDB044212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044212/BDB044212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044212/BDB044212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022628 IC50 0.5 nM Very high DOI: 10.1021/jm00120a005
PMID: 3143009 		1