IRL 2500


SMILES Cc1cc(C)cc(c1)C(=O)N([C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)c1ccccc1)C
InChIKey UZDORQWMYRRLQV-JHOUSYSJSA-N
Sequence AW

Chemical properties

Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 10
Molecular weight (Da) 573.3

Drug properties

Molecular type Peptide
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Structure pdb 6K1Q

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
ETB EDNRB Human Endothelin A pKd 7.2 7.2 7.2 Guide to Pharmacology
ETA EDNRA Pig Endothelin A pKi 6.36 6.36 6.36 ChEMBL
ETB EDNRB Pig Endothelin A pKi 9.0 9.0 9.0 ChEMBL
ETB EDNRB Human Endothelin A pKi 9.0 9.0 9.0 ChEMBL
ETA EDNRA Human Endothelin A pKi 6.36 6.36 6.36 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
ETB EDNRB Human Endothelin A pIC50 8.89 8.89 8.89 ChEMBL
ETA EDNRA Human Endothelin A pIC50 7.03 7.03 7.03 ChEMBL