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BDBM50046805

E3L044905
Internal ID: BDB044905
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044905/BDB044905.sdf
Basic Properties
Compound ID
E3L044905
Internal ID
BDB044905
Molecular formula
C38H55N5O6S2
Molecular weight
742.021000
Exact mass
741.359376
XLogP
4.1517
TPSA
161.8200
HBA / HBD
9 / 4
Rotatable bonds
20
Heavy atoms / rings
51 / 4
Activity summary
IC50 unknown 1.80000000 nM
1 activity record(s) imported
InChIKey
DABVIILBWHYEAB-FBBBETDXSA-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)N(C)CCc1ccccn1
Aliases
BDBM50046805 (preferred) 2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-thiazol-4-yl-ethyl]-3-[methyl-(2-pyridin-2-yl-ethyl)-sulfamoyl]-propionamide (source_name) BDBM50046805 (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:BDBM50046805 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046805 Open - 10.1021/jm00056a006 PMID: 8474102
PubChem CID10101521 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)N(C)CCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044905/BDB044905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044905/BDB044905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044905/BDB044905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044905/BDB044905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044905/BDB044905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046805 IC50 1.8 nM Very high DOI: 10.1021/jm00056a006
PMID: 8474102 		1