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BDBM50023071

E3L044420
Internal ID: BDB044420
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044420/BDB044420.sdf
Basic Properties
Compound ID
E3L044420
Internal ID
BDB044420
Molecular formula
C31H51N3O6
Molecular weight
561.764000
Exact mass
561.377786
XLogP
4.3044
TPSA
133.8300
HBA / HBD
6 / 4
Rotatable bonds
16
Heavy atoms / rings
40 / 1
Activity summary
IC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
VIWAGKOTPBEOOX-OXCFDMGDSA-N
SMILES
CC(C)CCC(=O)CC[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
BDBM50023071 (preferred) {1-[1-(2-Hydroxy-1-isobutyl-8-methyl-5-oxo-nonylcarbamoyl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50023071 (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:BDBM50023071 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023071 Open - 10.1021/jm00393a008 PMID: 3309313
PubChem CID13891064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCC(=O)CC[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/BDB044420/BDB044420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044420/BDB044420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044420/BDB044420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044420/BDB044420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044420/BDB044420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023071 IC50 2400 nM Low DOI: 10.1021/jm00393a008
PMID: 3309313 		1