< Back to small molecule database

BDBM50006850

E3L043436
Internal ID: BDB043436
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043436/BDB043436.sdf
Basic Properties
Compound ID
E3L043436
Internal ID
BDB043436
Molecular formula
C33H51N5O7S2
Molecular weight
693.933000
Exact mass
693.322991
XLogP
2.1714
TPSA
170.1900
HBA / HBD
9 / 5
Rotatable bonds
17
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 0.20000000 nM
1 activity record(s) imported
InChIKey
VAEFWYXBOVOBHR-STVCLKQXSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Aliases
BDBM50006850 (preferred) N-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-thiazol-4-yl-ethyl]-2-(morpholine-4-sulfonylamino)-3-phenyl-propionamide (source_name) BDBM50006850 (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:BDBM50006850 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006850 Open - 10.1021/jm00092a006 PMID: 1635057
PubChem CID14990030 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@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043436/BDB043436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043436/BDB043436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043436/BDB043436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043436/BDB043436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043436/BDB043436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006850 IC50 0.2 nM Very high DOI: 10.1021/jm00092a006
PMID: 1635057 		1