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BDBM50004407

E3L043237
Internal ID: BDB043237
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043237/BDB043237.sdf
Basic Properties
Compound ID
E3L043237
Internal ID
BDB043237
Molecular formula
C32H47N5O7S
Molecular weight
645.823000
Exact mass
645.319620
XLogP
3.2069
TPSA
182.7400
HBA / HBD
8 / 6
Rotatable bonds
16
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 904.00000000 nM
1 activity record(s) imported
InChIKey
ZUFLKCVDEABOFS-FWEHEUNISA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)O
Aliases
BDBM50004407 (preferred) {3-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-3-(1H-imidazol-4-yl)-propionylamino]-4-cyclohexyl-2-hydroxy-butylsulfanyl}-acetic acid; hydrate (source_name) BDBM50004407 (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:BDBM50004407 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50004407 Open - 10.1021/jm00093a009 PMID: 1495010
PubChem CID15673234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043237/BDB043237.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043237/BDB043237.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043237/BDB043237.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043237/BDB043237.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043237/BDB043237.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50004407 IC50 904 nM Moderate DOI: 10.1021/jm00093a009
PMID: 1495010 		1