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BDBM50283019

E3L050976
Internal ID: BDB050976
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050976/BDB050976.sdf
Basic Properties
Compound ID
E3L050976
Internal ID
BDB050976
Molecular formula
C29H48N4O7S
Molecular weight
596.791000
Exact mass
596.324371
XLogP
1.1036
TPSA
157.3000
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
41 / 3
Activity summary
IC50 unknown 3.60000000 nM
1 activity record(s) imported
InChIKey
MZGMCXXLXLYTCQ-KJNQLLBQSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Aliases
BDBM50283019 (preferred) (S)-N-[((1S,2R,3S)-1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-methyl]-2-(morpholine-4-sulfonylamino)-3-phenyl-propionamide (source_name) BDBM50283019 (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:BDBM50283019 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50283019 Open - 10.1016/S0960-894X(01)80557-6
PubChem CID44303994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050976/BDB050976.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050976/BDB050976.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050976/BDB050976.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050976/BDB050976.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050976/BDB050976.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50283019 IC50 3.6 nM Very high DOI: 10.1016/S0960-894X(01)80557-6 1