cetrorelix


SMILES OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCN=C(N)N)CC(C)C)CCCNC(=O)N)Cc1ccc(cc1)O)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(cc1)Cl)NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C
InChIKey SBNPWPIBESPSIF-MHWMIDJBSA-N
Sequence AFASYXLRPA

Chemical properties

Hydrogen bond acceptors 16
Hydrogen bond donors 16
Rotatable bonds 38
Molecular weight (Da) 1429.7

Drug properties

Molecular type Peptide
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
GnRH1 GNRHR Human Gonadotrophin-releasing hormone A pKi 9.3 9.65 10.0 Guide to Pharmacology
GnRH1 GNRHR Human Gonadotrophin-releasing hormone A pKd 8.9 9.38 9.87 ChEMBL
GnRH1 GNRHR Human Gonadotrophin-releasing hormone A pKi 8.06 8.06 8.06 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
GnRH1 GNRHR Human Gonadotrophin-releasing hormone A pIC50 8.7 8.7 8.7 Guide to Pharmacology
MRGPRX2 MRGX2 Human Orphan A pEC50 6.09 6.15 6.21 ChEMBL
GnRH1 GNRHR Human Gonadotrophin-releasing hormone A pIC50 8.38 8.38 8.38 ChEMBL