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BDBM50046811

E3L044911
Internal ID: BDB044911
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044911/BDB044911.sdf
Basic Properties
Compound ID
E3L044911
Internal ID
BDB044911
Molecular formula
C36H56N4O6S2
Molecular weight
705.000000
Exact mass
704.364128
XLogP
3.7614
TPSA
148.9300
HBA / HBD
9 / 4
Rotatable bonds
17
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
CWSJRBYLECBYNE-LSOHEVAPSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CCN(C)CC1
Aliases
BDBM50046811 (preferred) 2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-thiazol-4-yl-ethyl]-3-(1-methyl-piperidine-4-sulfonyl)-propionamide (source_name) BDBM50046811 (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:BDBM50046811 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046811 Open - 10.1021/jm00056a006 PMID: 8474102
PubChem CID10417341 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)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044911/BDB044911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044911/BDB044911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044911/BDB044911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044911/BDB044911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044911/BDB044911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046811 IC50 4 nM Very high DOI: 10.1021/jm00056a006
PMID: 8474102 		1