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BDBM50023028

E3L044379
Internal ID: BDB044379
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044379/BDB044379.sdf
Basic Properties
Compound ID
E3L044379
Internal ID
BDB044379
Molecular formula
C31H49N5O5
Molecular weight
571.763000
Exact mass
571.373370
XLogP
3.9010
TPSA
145.4400
HBA / HBD
6 / 5
Rotatable bonds
15
Heavy atoms / rings
41 / 2
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
RLQYVIBTMGXQBU-LGTXBLIGSA-N
SMILES
CC(C)CC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50023028 (preferred) {1-[1-(2-Hydroxy-1-isobutyl-5-methyl-hexylcarbamoyl)-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50023028 (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:BDBM50023028 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023028 Open - 10.1021/jm00392a015 PMID: 3305946
PubChem CID90663782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)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/BDB044379/BDB044379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044379/BDB044379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044379/BDB044379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044379/BDB044379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044379/BDB044379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023028 IC50 1500 nM Low DOI: 10.1021/jm00392a015
PMID: 3305946 		1