< Back to small molecule database

BDBM50022625

E3L044209
Internal ID: BDB044209
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044209/BDB044209.sdf
Basic Properties
Compound ID
E3L044209
Internal ID
BDB044209
Molecular formula
C37H55N3O6
Molecular weight
637.862000
Exact mass
637.409086
XLogP
5.0730
TPSA
136.9900
HBA / HBD
6 / 5
Rotatable bonds
15
Heavy atoms / rings
46 / 3
Activity summary
IC50 unknown 1.50000000 nM
1 activity record(s) imported
InChIKey
SSWFYPMOKKEYND-PMUGGPHNSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50022625 (preferred) {1-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50022625 (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:BDBM50022625 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022625 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID14212913 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](Cc1ccccc1)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/BDB044209/BDB044209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044209/BDB044209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044209/BDB044209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044209/BDB044209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044209/BDB044209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022625 IC50 1.5 nM Very high DOI: 10.1021/jm00120a005
PMID: 3143009 		1