Zhang Lab

National University of Singapore

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 ●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:

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.
Go back to previous page.

GPCR

Name	Thyrotropin receptor
Species	Homo sapiens (Human)
Gene	TSHR
Synonym	LGR3 Thyroid-stimulating hormone receptor Thyrotropin Receptor TSH receptor TSH-R
Disease	Thyroid cancer diagnosis Diagnostic test to differentiate primary and secondary hypothyroidism Thyroid cancer
Length	764
Amino acid sequence	MRPADLLQLVLLLDLPRDLGGMGCSSPPCECHQEEDFRVTCKDIQRIPSLPPSTQTLKLIETHLRTIPSHAFSNLPNISRIYVSIDVTLQQLESHSFYNLSKVTHIEIRNTRNLTYIDPDALKELPLLKFLGIFNTGLKMFPDLTKVYSTDIFFILEITDNPYMTSIPVNAFQGLCNETLTLKLYNNGFTSVQGYAFNGTKLDAVYLNKNKYLTVIDKDAFGGVYSGPSLLDVSQTSVTALPSKGLEHLKELIARNTWTLKKLPLSLSFLHLTRADLSYPSHCCAFKNQKKIRGILESLMCNESSMQSLRQRKSVNALNSPLHQEYEENLGDSIVGYKEKSKFQDTHNNAHYYVFFEEQEDEIIGFGQELKNPQEETLQAFDSHYDYTICGDSEDMVCTPKSDEFNPCEDIMGYKFLRIVVWFVSLLALLGNVFVLLILLTSHYKLNVPRFLMCNLAFADFCMGMYLLLIASVDLYTHSEYYNHAIDWQTGPGCNTAGFFTVFASELSVYTLTVITLERWYAITFAMRLDRKIRLRHACAIMVGGWVCCFLLALLPLVGISSYAKVSICLPMDTETPLALAYIVFVLTLNIVAFVIVCCCYVKIYITVRNPQYNPGDKDTKIAKRMAVLIFTDFICMAPISFYALSAILNKPLITVSNSKILLVLFYPLNSCANPFLYAIFTKAFQRDVFILLSKFGICKRQAQAYRGQRVPPKNSTDIQVQKVTHDMRQGLHNMEDVYELIENSHLTPKKQGQISEEYMQTVL
UniProt	P16473
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	T60606
ChEMBL	CHEMBL1963
IUPHAR	255
DrugBank	N/A

Ligand

Name	Rutaecarpine
Molecular formula	C18H13N3O
IUPAC name	3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
Molecular weight	287.322
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	3.0
Synonyms	Rutaecarpine,(S) 8XZV289PRY SR-01000076104-2 BBL028393 V0371 CHEMBL85139 HMS3263K04 Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro- MCULE-8799347749 NCGC00015892-03 NCGC00094364-04 R 3277 3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one 7,8-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one s2349 ACVGWSKVRYFWRP-UHFFFAOYSA-N SW220226-1 C09238 DTXSID00232884 HY-N0147 J10443 MLS006011796 NCGC00015892-06 NSC 258317 1,1'-Hexamethylenebis (3,3-dimethylurea) Rutacarpine Rutaecarpine (Rutecarpine) 8,13-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one SMR001230721 ALBB-028246 UPCMLD-DP040 CHEBI:8922 GS-3618 Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13-dihydro- LP01091 NCGC00015892-01 NCGC00094364-01 Oprea1_313284 3,13,21-triazapentacyclo[11.8.0.0;{2,10}.0;{4,9}.0;{15,20}]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one Rutecarpine AB0019845 SR-01000076104-6 BCP21309 ZINC898237 cid_65752 HMS3374B10 Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one,8,13-dihydro- MFCD00210551 NCGC00015892-04 NCGC00261776-01 R0102 8,13-Dihydro-7H-indolo[2'',3'':3,4]pyrido[2,1-b]quinazolin-5-one SCHEMBL288507 AK168161 Tox21_501091 C18H13N3O EU-0101091 I06-1291 Lopac-R-3277 MolPort-003-959-449 NCGC00015892-07 NSC-258317 210R551 Rutaecarpin Rutaecarpine, >98% (HPLC) 84-26-4 SR-01000076104 AN-42276 UPCMLD-DP040:001 HMS2233M24 Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13-dihydro- (9CI) LS-83901 NCGC00015892-02 NCGC00094364-03 Q-100850 3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one 6,7-[Imino(1,2-phenylene)]-8,9-dihydro-11H-pyrido[2,1-b]quinazoline-11-one Rutecarpine (8CI) AC1L23W8 STL146385 BDBM50131046 CS-6160 HMS3656C09 Indolo[2',4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro- MLS002153304 NCGC00015892-05 NCI60_002069 Rhetine 8,13-Dihydro-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one SMP2_000103 AKOS005720935 UNII-8XZV289PRY CCG-205168 FT-0653229 InChI=1/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H Lopac0_001091 N1344 NCGC00015892-08 NSC258317 3,13,21-triazapentacyclo[11.8.0.0(2),(1).0,.0(1),(2)]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one [ Show all ]
Inchi Key	ACVGWSKVRYFWRP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2
PubChem CID	65752
ChEMBL	CHEMBL85139
IUPHAR	N/A
BindingDB	50131046
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Potency	12589.3 nM	PubChem BioAssay data set	ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417