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BDBM50044231

E3L044819
Internal ID: BDB044819
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044819/BDB044819.sdf
Basic Properties
Compound ID
E3L044819
Internal ID
BDB044819
Molecular formula
C36H57N3O8S2
Molecular weight
723.999000
Exact mass
723.358708
XLogP
3.1305
TPSA
151.3400
HBA / HBD
10 / 3
Rotatable bonds
10
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 0.35000000 nM
1 activity record(s) imported
InChIKey
YTDCLZOYDJEJQM-KMXRORLRSA-N
SMILES
CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)NC1CSCCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Aliases
BDBM50044231 (preferred) 2-Benzyl-N-(4-cyclohexylmethyl-3-hydroxy-13-morpholin-4-ylmethyl-2,6-dioxo-1-oxa-9-thia-5-aza-cyclotridec-7-yl)-3-(2-methyl-propane-2-sulfonyl)-propionamide (source_name) BDBM50044231 (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:BDBM50044231 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50044231 Open - 10.1021/jm00067a001 PMID: 8340909
PubChem CID44305053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)NC1CSCCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044819/BDB044819.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044819/BDB044819.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044819/BDB044819.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044819/BDB044819.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044819/BDB044819.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50044231 IC50 0.35 nM Very high DOI: 10.1021/jm00067a001
PMID: 8340909 		1