SAQUINAVIR


SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey QWAXKHKRTORLEM-UGJKXSETSA-N

Chemical properties

Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 12
Molecular weight (Da) 670.4

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK2 NK2R Human Tachykinin A pKi 5.68 5.68 5.68 ChEMBL
V1A V1AR Human Vasopressin and oxytocin A pKi 5.15 5.15 5.15 ChEMBL
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pKi 5.61 5.61 5.61 ChEMBL
D3 DRD3 Human Dopamine A pKi 5.28 5.28 5.28 ChEMBL
δ OPRD Human Opioid A pKi 5.0 5.0 5.0 ChEMBL
κ OPRK Human Opioid A pKi 5.56 5.56 5.56 ChEMBL
μ OPRM Human Opioid A pKi 5.41 5.41 5.41 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 8.25 8.25 8.25 Drug Central
D3 DRD3 Human Dopamine A pKi 8.28 8.28 8.28 Drug Central
δ OPRD Human Opioid A pKi 8.3 8.3 8.3 Drug Central
κ OPRK Human Opioid A pKi 8.26 8.26 8.26 Drug Central
μ OPRM Human Opioid A pKi 8.27 8.27 8.27 Drug Central
NK2 NK2R Human Tachykinin A pKi 8.25 8.25 8.25 Drug Central
V1A V1AR Human Vasopressin and oxytocin A pKi 8.29 8.29 8.29 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK2 NK2R Human Tachykinin A pIC50 5.21 5.21 5.21 ChEMBL
V1A V1AR Human Vasopressin and oxytocin A pIC50 4.76 4.76 4.76 ChEMBL
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pIC50 5.37 5.37 5.37 ChEMBL
D3 DRD3 Human Dopamine A pIC50 4.81 4.81 4.81 ChEMBL
δ OPRD Human Opioid A pIC50 4.55 4.55 4.55 ChEMBL
κ OPRK Human Opioid A pIC50 5.16 5.16 5.16 ChEMBL
μ OPRM Human Opioid A pIC50 5.02 5.02 5.02 ChEMBL
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pIC50 8.27 8.27 8.27 Drug Central