ENDOTHELIN


SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey ZUBDGKVDJUIMQQ-UBFCDGJISA-N

Chemical properties

Hydrogen bond acceptors None
Hydrogen bond donors None
Rotatable bonds None
Molecular weight (Da)

Drug properties

Molecular type Protein
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Structure pdb 5GLH 8IY5 8IY6 8HCQ 8HCX

Sankey plot

Compound is not listed as a drug.

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
ETA EDNRA Pig Endothelin A pKi 10.4 10.4 10.4 ChEMBL
ETB EDNRB Rat Endothelin A pKi 10.82 10.91 11.0 ChEMBL
ETA EDNRA Rat Endothelin A pKi 9.96 10.21 10.47 ChEMBL
ETA EDNRA Rat Endothelin A pKd 9.82 9.82 9.82 ChEMBL
ETB EDNRB Human Endothelin A pKi 10.22 10.22 10.22 ChEMBL
ETA EDNRA Human Endothelin A pKi 9.85 10.1 10.6 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
ETB EDNRB Bovine Endothelin A pIC50 6.0 7.96 9.92 ChEMBL
ETA EDNRA Pig Endothelin A pIC50 9.82 9.82 9.82 ChEMBL
ETB EDNRB Rat Endothelin A pIC50 8.8 8.8 8.8 ChEMBL
ETB EDNRB Human Endothelin A pIC50 9.7 9.79 9.89 ChEMBL
ETA EDNRA Human Endothelin A pIC50 9.42 9.82 10.33 ChEMBL