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 8HCX 8HCQ 8IY6 5GLH 8XGR 8XVI 8IY5 8XVH 8ZRT 8XWP 8XWQ

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
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