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GLASS

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GPCR

Name	Adenosine receptor A3
Species	Homo sapiens (Human)
Gene	ADORA3
Synonym	ARA3 Adenosine receptor A3 A3AR A3 receptor TGPCR1
Disease	Cerebrovascular ischaemia Malaria Ischemia Inflammation Hepatocellular carcinoma; Hepatitis C virus infection Glaucoma Cancer [ Show all ]
Length	318
Amino acid sequence	MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE
UniProt	P0DMS8
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	T36059
ChEMBL	CHEMBL256
IUPHAR	21
DrugBank	BE0000354

Ligand

Name	120-78-5
Molecular formula	C14H8N2S4
IUPAC name	2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole
Molecular weight	332.472
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	5.6
Synonyms	SR-01000944767-1 TR-003429 W-200947 2-Benzothiazolyl disulfide EPA Pesticide Chemical Code 009202 AC1L1R0S MBTS rubber accelerator AKOS001022311 Naugex MBT Benzothiazole, 2,2'-dithiobis OR70127 Bis(2-benzothiazolyl) disulfide SBB006534 bis-(benzothiazol-2-yl)disulphide (benzothiazol-2-yl) disulfide CCRIS 4637 2,2 -Dithiobis(benzothiazole) di(1,3-benzothiazol-2-yl) disulfide 2,2'-disulfanediylbis(1,3-benzothiazole) Dibenzothiazolyl disulfide 2,2'-dithiobisbenzthiazole DSSTox_GSID_20146 STK171119 USAF EK-5432 Dwusiarczek dwubenzotiazylu 2-Mercaptobenzothiazyl disulfide HSDB 1137 ACN-028578 Mercaptobenzothiazolyl ether AN-22833 NCGC00091238-03 Benzothiazole,2'-dithiobis- PubChem23811 Bis(benzothiazole-2-yl) disulfide C-34476 1,2-di(benzo[d]thiazol-2-yl)disulfane CHEMBL508112 2,2'-Bis(benzothiazolyl) disulfide Di-(benzothiazol-2-yl)-disulfide 2,2'-Dithiobis(1,3-benzothiazole) Dibenzoylthiazyl disulfide 2,2-dithiobis(benzothiazole) Tox21_111106 Vulkacit DM/C EINECS 204-424-9 6OK753033Z MBTS AJ-26900 MolPort-000-631-946 Benzothiazol-2-yl disulfide NSC-677459 Benzthiazole disulfide RTR-003429 bis-(benzothiazol-2-yl) disulfide Caswell No. 408A 137497-18-8 CTK5J7089 2,2'-DIBENZOTHIAZYL DISULFIDE dibenzothiazol-2-yl disulfide 2,2'-Dithiobis-benzothiazole Dithiobis(benzothiazole) 2-(1,3-Benzothiazol-2-yldisulfanyl)-1,3-benzothiazole # ST2401714 UNII-6OK753033Z WLN: T56 BN DSJ CSS-CT56 BN DSJ 2-Benzothiazyl disulfide Epitope ID:138947 AC1Q7EA9 MCULE-7679734602 Altax NCGC00091238-01 Benzothiazole, 2,2'-dithiobis- Perkacit MBTS Bis(2-benzothiazyl) disulfide SCHEMBL23527 BRN 0285796 (benzothiazol-2-yl) disulphide CHEBI:53239 2,2 inverted exclamation marka-Dithiobis(benzothiazole) di(benzothiazol-2-yl) disulfide 2,2'-Dithio(bis)benzothiazole Dibenzothiazolyl disulphide 2,2'-Dithiobis[benzothiazole] DSSTox_RID_75399 Thiofide Vulcafor MBTS Dwusiarczek dwubenzotiazylu [Polish] 258278-97-6 KB-10060 AFZSMODLJJCVPP-UHFFFAOYSA-N Mercaptobenzothiazyl disulfide ANW-17530 NSC 2 Benzothiazolyl disulfide RL00869 bis(benzothiazole-2-yl)disulfide C14H8N2S4 109767-80-8 CJ-24370 2,2'-Dibenzothiazolyl disulfide Di-2-benzothiazolyl disulfide 2,2'-Dithiobis(benzothiazole) Dibenzthiazyl disulfide 2,2-Dithiobisbenzothiazole Tox21_111106_1 Vulkacit dm/mgc Ekagom GS AC-11588 MBTS disulfide AK157732 N070 Benzothiazole disulfide NSC2 BI-87F4 Sanceler DM bis-(benzothiazol-2-yl) disulphide CC-06551 186983-60-8 D0538 2,2'-Dibenzothiazyldisulfide Dibenzothiazole disulfide 2,2'-Dithiobisbenzothiazole DSSTox_CID_146 2-(1,3-benzothiazol-2-yldithio)-1,3-benzothiazole ST50925639 USAF CY-5 ZINC1555224 2-Mercaptobenzothiazole disulfide FT-0609300 Accel TM Mercaptobenzothiazole disulfide AM91095 NCGC00091238-02 Benzothiazole, dithiobis- Pneumax DM bis(benzothiazol-2-yl)disulphide SR-01000944767 BTS-SBT 1,2-bis(benzo[d]thiazol-2-yl)disulfane 2,2'-Benzothiazyl disulfide Di(benzothiazol-2-yl) disulphide 2,2'-Dithio-bis-benzothiazole Dibenzothiazyl disulfide 2,2-dithio-bis-benzothiazole DTXSID1020146 TL8000547 Vulkacit DM EC 204-424-9 4-27-00-01862 (Beilstein Handbook Reference) LS-636 AI3-07662 Mercaptobenzthiazyl ether BDBM50444458 NSC-2 Benzothiazyl disulfide Royal MBTS Bis(benzothiazolyl) disulfide CAS-120-78-5 CS-W009852 2,2'-Dibenzothiazoyl disulfide dibenzo thiazyl disulfide 2,2'-Dithiobis(benzothiazole), 99% dibenzthiazyl disulphide 2-(1,3-Benzothiazol-2-yldisulfanyl)-1,3-benzothiazole [ Show all ]
Inchi Key	AFZSMODLJJCVPP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H
PubChem CID	8447
ChEMBL	CHEMBL508112
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	347.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	196.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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