< Back to small molecule database

BDBM50023075

E3L044424
Internal ID: BDB044424
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044424/BDB044424.sdf
Basic Properties
Compound ID
E3L044424
Internal ID
BDB044424
Molecular formula
C29H49N3O5S
Molecular weight
551.794000
Exact mass
551.339293
XLogP
4.2982
TPSA
116.7600
HBA / HBD
6 / 4
Rotatable bonds
15
Heavy atoms / rings
38 / 1
Activity summary
IC50 unknown 4100.00000000 nM
1 activity record(s) imported
InChIKey
NOGRMQWZXHMVPE-LFBFJMOVSA-N
SMILES
CC(C)CSCC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50023075 (preferred) {1-[1-(2-Hydroxy-1-isobutyl-4-isobutylsulfanyl-butylcarbamoyl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50023075 (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:BDBM50023075 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023075 Open - 10.1021/jm00393a008 PMID: 3309313
PubChem CID13891091 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CSCC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044424/BDB044424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044424/BDB044424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044424/BDB044424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044424/BDB044424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044424/BDB044424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023075 IC50 4100 nM Low DOI: 10.1021/jm00393a008
PMID: 3309313 		1