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BDBM50022964

E3L044338
Internal ID: BDB044338
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044338/BDB044338.sdf
Basic Properties
Compound ID
E3L044338
Internal ID
BDB044338
Molecular formula
C39H59N5O6
Molecular weight
693.930000
Exact mass
693.446535
XLogP
5.0035
TPSA
158.7500
HBA / HBD
7 / 5
Rotatable bonds
18
Heavy atoms / rings
50 / 3
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
AWYIUIRESYDMML-CUPIEXAXSA-N
SMILES
CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50022964 (preferred) (1-{1-[1-Cyclohexylmethyl-2-hydroxy-4-(4-methyl-pentanoylamino)-butylcarbamoyl]-2-pyridin-4-yl-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester (source_name) BDBM50022964 (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:BDBM50022964 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022964 Open - 10.1021/jm00390a018 PMID: 3298652
PubChem CID90663459 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)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/BDB044338/BDB044338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044338/BDB044338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044338/BDB044338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044338/BDB044338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044338/BDB044338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022964 IC50 20 nM High DOI: 10.1021/jm00390a018
PMID: 3298652 		1