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BDBM50029588

E3L044653
Internal ID: BDB044653
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044653/BDB044653.sdf
Basic Properties
Compound ID
E3L044653
Internal ID
BDB044653
Molecular formula
C32H51N3O7
Molecular weight
589.774000
Exact mass
589.372701
XLogP
4.0325
TPSA
143.0600
HBA / HBD
7 / 4
Rotatable bonds
14
Heavy atoms / rings
42 / 2
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
LBXANVYMJLUYIO-YIPNQBBMSA-N
SMILES
CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50029588 (preferred) 3-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-4-methyl-pentanoylamino]-4-cyclohexyl-2-hydroxy-butyric acid ethyl ester (source_name) BDBM50029588 (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:BDBM50029588 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029588 Open - 10.1021/jm00022a022 PMID: 7473584
PubChem CID44460733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)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/BDB044653/BDB044653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044653/BDB044653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044653/BDB044653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044653/BDB044653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044653/BDB044653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50029588 IC50 5 nM Very high DOI: 10.1021/jm00022a022
PMID: 7473584 		1