atosiban [1072]



atosiban


SMILES CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Sequence XYITNCPXG
HELM PEPTIDE1{[*C(=O)CCS* |$_R2;;;;;;_R3$|].[*C(=O)[C@@H](Cc1ccc(cc1)OCC)N* |$_R2;;;;;;;;;;;;;;;_R1$|].I.T.N.C.P.[Orn].G.[am]}$PEPTIDE1,PEPTIDE1,1:R3-6:R3$$$

Chemical Properties

Hydrogen bond acceptors 15
Hydrogen bond donors 11
Rotatable bonds 18
Log P -3.045
Molecular weight (Da) 993.4
Stereochemistry info partial

Database connections

Model (AF2) OT
Model (Boltz2) OT
GPCRdb related ligands

Bioactivities

Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database
Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database

atosiban


Drug properties

Molecular type Peptide
Physiological/Surrogate Surrogate
Approved drug Yes

Distribution across phases (no. indications)

Phase I 0
Phase II 1
Phase III 0
Phase IV 1

Database connections

Model (AF2) OT
Model (Boltz2) OT

Sankey plot

Drug Information

Target Disease
Gene Protein Receptor family Ligand type Class Name Phase ICD11 ATC Association score