Zhang Lab

University of Michigan

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	MRS 2578
Molecular formula	C20H20N6S4
IUPAC name	1-(3-isothiocyanatophenyl)-3-[4-[(3-isothiocyanatophenyl)carbamothioylamino]butyl]thiourea
Molecular weight	472.662
Hydrogen bond acceptor	6
Hydrogen bond donor	4
XlogP	6.3
Synonyms	MRS 2578, >=95% (HPLC) RT-013956 711019-86-2 C20H20N6S4 HMS3651B19 MRS2578/MRS-2578 SCHEMBL17644288 1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane AKOS024456955 CTK8F1362 KS-00000XKF NCGC00092312-01 Y0242 3-(3-isothiocyanatophenyl)-1-[4-[(3-isothiocyanatophenyl)carbamothioylamino]butyl]thiourea BCP9000966 FT-0746841 MolPort-003-958-618 MRS-2578 s2855 AB0008028 CHEMBL1321988 HY-13104 N,N''-1,4-Butanediylbis[N'-(3-isothiocyanatophenyl)thiourea SW219214-1 1-(3-isothiocyanatophenyl)-3-[4-[(3-isothiocyanatophenyl)carbamothioylamino]butyl]thiourea AS-19548 D03YRN L024006 NCGC00092312-02 ZINC8022491 4CA-0877 BCPP000156 GTPL1753 MRS2578 SC-95148 1,1'-(butane-1,4-diyl)bis(3-(3-isothiocyanatophenyl)thiourea) ABP000139 CS-0416 KB-55106 N,N'-Butane-1,4-diylbis[N'-(3-isothiocyanatophenyl)(thiourea)] W-5347 BC638803 DTXSID90582027 MFCD07370141 [ Show all ]
Inchi Key	QOHNRGHTJPFMSL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H20N6S4/c27-13-23-15-5-3-7-17(11-15)25-19(29)21-9-1-2-10-22-20(30)26-18-8-4-6-16(12-18)24-14-28/h3-8,11-12H,1-2,9-10H2,(H2,21,25,29)(H2,22,26,30)
PubChem CID	16078986
ChEMBL	N/A
IUPHAR	1753
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
554679	P2Y purinoceptor 6	Q15077	P2RY6	Homo sapiens (Human)	328
554680	P2Y purinoceptor 6	Q63371	P2ry6	Rattus norvegicus (Rat)	328

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218