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BDBM50005418

E3L043279
Internal ID: BDB043279
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043279/BDB043279.sdf
Basic Properties
Compound ID
E3L043279
Internal ID
BDB043279
Molecular formula
C34H56N6O9S
Molecular weight
724.922000
Exact mass
724.382948
XLogP
-0.1023
TPSA
187.8700
HBA / HBD
10 / 5
Rotatable bonds
19
Heavy atoms / rings
50 / 4
Activity summary
IC50 unknown 5.30000000 nM
1 activity record(s) imported
InChIKey
GQHIAZWMQBLQHM-LMDNDRLDSA-N
SMILES
CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1
Aliases
BDBM50005418 (preferred) (3S,4S)-5-cyclohexyl-4-[[2-ethoxy-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-N-(2-morpholin-4-ylethyl)pentanamide (source_name) BDBM50005418 (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:BDBM50005418 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005418 Open - 10.1021/jm00084a008 PMID: 1552498
PubChem CID15659183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043279/BDB043279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043279/BDB043279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043279/BDB043279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043279/BDB043279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043279/BDB043279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005418 IC50 5.3 nM Very high DOI: 10.1021/jm00084a008
PMID: 1552498 		1