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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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GPCR

Name	C-C chemokine receptor type 9
Species	Homo sapiens (Human)
Gene	CCR9
Synonym	CC-CKR-9 GPR28 GPR-9-6 GPR 9-6 G-protein coupled receptor 28 C-C CKR-9 CCR-9 CCR9 [ Show all ]
Disease	Crohn's disease Sjogren's syndrome
Length	369
Amino acid sequence	MTPTDFTSPIPNMADDYGSESTSSMEDYVNFNFTDFYCEKNNVRQFASHFLPPLYWLVFIVGALGNSLVILVYWYCTRVKTMTDMFLLNLAIADLLFLVTLPFWAIAAADQWKFQTFMCKVVNSMYKMNFYSCVLLIMCISVDRYIAIAQAMRAHTWREKRLLYSKMVCFTIWVLAAALCIPEILYSQIKEESGIAICTMVYPSDESTKLKSAVLTLKVILGFFLPFVVMACCYTIIIHTLIQAKKSSKHKALKVTITVLTVFVLSQFPYNCILLVQTIDAYAMFISNCAVSTNIDICFQVTQTIAFFHSCLNPVLYVFVGERFRRDLVKTLKNLGCISQAQWVSFTRREGSLKLSSMLLETTSGALSL
UniProt	P51686
Protein Data Bank	5lwe
GPCR-HGmod model	P51686
3D structure model	This structure is from PDB ID 5lwe.
BioLiP	BL0364069,BL0364071, BL0364070
Therapeutic Target Database	T97873
ChEMBL	CHEMBL5815
IUPHAR	66
DrugBank	N/A

Ligand

Name	isothiourea-1a
Molecular formula	C19H30N4S2
IUPAC name	5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-dicyclohexylcarbamimidothioate
Molecular weight	378.597
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.9
Synonyms	1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl)isothiourea GTPL2900 N,N'-dicyclohexyl({5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}sulfanyl)methanimidamide CHEMBL452864 1,3-dicyclohexyl-2-(5,6-dihydroimidazo[2,1-b]thiazol-3-ylmethyl)isothiourea BDBM50246956 SCHEMBL3526900 D06MBD IT1a [ Show all ]
Inchi Key	ZEZPDHKACVMMCD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
PubChem CID	11176403
ChEMBL	CHEMBL452864
IUPHAR	2900
BindingDB	50246956
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	>3000.0 nM	PMID19053768	ChEMBL

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