Ligand Data

Ligand

id 1967
Name isothiourea-1t
SMILES CC1(C)N=c2n(C1)c(cs2)CS/C(=N\C1CCCCC1)/NC1CCCCC1
InChIKey OOSUDWRRWZVFEB-UHFFFAOYSA-N
Type small-molecule
External Links
Structure pdb 3OE6 3ODU 3OE8 3OE9

Structure

Properties

Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Molecular weight 406.2


Bioactivity

Receptor Affinity (nM) Potency (nM)
GTP Uniprot Species Family Class Min Avg Max Min Avg Max
CXCR4 CXCR4 Rat Chemokine A (Rhodopsin) 11.0 11.0 11.0
CXCR4 CXCR4 Human Chemokine A (Rhodopsin) 1.1 4198.5 32600.0