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BDBM50042818

E3L044811
Internal ID: BDB044811
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044811/BDB044811.sdf
Basic Properties
Compound ID
E3L044811
Internal ID
BDB044811
Molecular formula
C33H52N6O7S2
Molecular weight
708.948000
Exact mass
708.333890
XLogP
1.7552
TPSA
196.2100
HBA / HBD
10 / 6
Rotatable bonds
18
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 1.70000000 nM
1 activity record(s) imported
InChIKey
IELWABZUYBHLIH-UHFFFAOYSA-N
SMILES
CCC(CO)CC(O)C(CC1CCCCC1)NC(=O)C(Cc1csc(N)n1)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Aliases
BDBM50042818 (preferred) N-[2-(2-Amino-thiazol-4-yl)-1-(1-cyclohexylmethyl-2-hydroxy-4-hydroxymethyl-hexylcarbamoyl)-ethyl]-2-(morpholine-4-sulfonylamino)-3-phenyl-propionamide (source_name) BDBM50042818 (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:BDBM50042818 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50042818 Open - 10.1021/jm00076a008 PMID: 8254610
PubChem CID44349858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CO)CC(O)C(CC1CCCCC1)NC(=O)C(Cc1csc(N)n1)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044811/BDB044811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044811/BDB044811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044811/BDB044811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044811/BDB044811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044811/BDB044811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50042818 IC50 1.7 nM Very high DOI: 10.1021/jm00076a008
PMID: 8254610 		1