< Back to small molecule database

BDBM50006125

E3L043316
Internal ID: BDB043316
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043316/BDB043316.sdf
Basic Properties
Compound ID
E3L043316
Internal ID
BDB043316
Molecular formula
C36H49N3O4S
Molecular weight
619.872000
Exact mass
619.344378
XLogP
5.4951
TPSA
111.5500
HBA / HBD
6 / 4
Rotatable bonds
16
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 0.47000000 nM
2 activity record(s) imported
InChIKey
FTMQICYEDNAYLG-GZXHTMMISA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(Cc1ccccc1)Cc1ccccc1
Aliases
BDBM50006125 (preferred) 2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-thiazol-4-yl-ethyl]-3-phenyl-propionamide (source_name) BDBM50006125 (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:BDBM50006125 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006125 Open - 10.1021/jm00088a005 PMID: 1588553
PubChem CID15755402 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(Cc1ccccc1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043316/BDB043316.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043316/BDB043316.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043316/BDB043316.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043316/BDB043316.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043316/BDB043316.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006125 IC50 54 nM High DOI: 10.1021/jm00088a005
PMID: 1588553 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006125 IC50 0.47 nM Very high DOI: 10.1021/jm00088a005
PMID: 1588553 		1