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BDBM50280234

E3L050865
Internal ID: BDB050865
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050865/BDB050865.sdf
Basic Properties
Compound ID
E3L050865
Internal ID
BDB050865
Molecular formula
C34H52N4O7S2
Molecular weight
692.945000
Exact mass
692.327742
XLogP
2.9144
TPSA
158.1600
HBA / HBD
9 / 4
Rotatable bonds
17
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
UQYOXWMTMMKIAU-QMVABORWSA-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)N1CCOCC1
Aliases
BDBM50280234 (preferred) (S)-2-Benzyl-N-[(S)-1-((1S,2R,3S)-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-thiazol-4-yl-ethyl]-3-(morpholine-4-sulfonyl)-propionamide (source_name) BDBM50280234 (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:BDBM50280234 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50280234 Open - 10.1016/S0960-894X(00)80522-3
PubChem CID44279834 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)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050865/BDB050865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050865/BDB050865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050865/BDB050865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050865/BDB050865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050865/BDB050865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280234 IC50 1.4 nM Very high DOI: 10.1016/S0960-894X(00)80522-3 1