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BDBM50003170

E3L043171
Internal ID: BDB043171
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043171/BDB043171.sdf
Basic Properties
Compound ID
E3L043171
Internal ID
BDB043171
Molecular formula
C31H45N3O9
Molecular weight
603.713000
Exact mass
603.315580
XLogP
2.0686
TPSA
152.7300
HBA / HBD
10 / 3
Rotatable bonds
7
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
RMNNILASEWTICU-ARXPIFDKSA-N
SMILES
O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)CO1
Aliases
BDBM50003170 (preferred) (6-Cyclohexylmethyl-7-hydroxy-10-morpholin-4-ylmethyl-4,8,14-trioxo-1,9-dioxa-5-aza-cyclotetradec-3-yl)-carbamic acid benzyl ester (source_name) BDBM50003170 (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:BDBM50003170 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50003170 Open - 10.1021/jm00099a004 PMID: 1433190
PubChem CID44348384 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)CO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043171/BDB043171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043171/BDB043171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043171/BDB043171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043171/BDB043171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043171/BDB043171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50003170 IC50 230 nM Moderate DOI: 10.1021/jm00099a004
PMID: 1433190 		1