Zhang Lab

National University of Singapore

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

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●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 ●TCRfinder

●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 ●DeepMSA2 ●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	L-741,626
Molecular formula	C20H21ClN2O
IUPAC name	4-(4-chlorophenyl)-1-(1H-indol-3-ylmethyl)piperidin-4-ol
Molecular weight	340.851
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	3.7
Synonyms	A19235 BRD-K05181463-001-01-6 D0M3PV KSC-315-034- L000887 MLS000860079 NCGC00015591-07 PDSP2_001399 ( inverted exclamation markA)-3-[4-(4-Chlorophenyl)-4-hydroxypiperidinyl]methylindole Tox21_500742 3-[[4-(4-Chlorophenyl)-4-hydroxypiperidin-l-yl]methyl-1H-indole AKOS024456330 CCG-204827 GTPL177 L 741626 Lopac-L-135 NCGC00015591-02 NCGC00024932-03 SMR000326937 4-(4-Chlorophenyl)-1-(1H-indol-3-ylmethyl)-4-piperidinol Biomol-NT_000036 CHEMBL445102 HMS3267M15 L-741,626, >=98% (HPLC) LS-116920 NCGC00015591-05 PDSP1_001415 SR-01000075973-3 3-(4-(4-Chlorophenyl-4-hydroxypiperidino)methyl)indole AC1L335F BRD-K05181463-001-04-0 DTXSID30230974 KUC112479N L741,626 MolPort-003-943-618 NCGC00024932-01 PDSP2_001833 ( inverted question mark)-3-[4-(4-Chlorophenyl)-4-hydroxypiperidinyl]methylindole ZINC6788 4-(4-Chloro-phenyl)-1-(1H-indol-3-ylmethyl)-piperidin-4-ol B6544 CHEBI:92090 HMS2230F17 L-135 Lopac0_000742 NCGC00015591-03 NCGC00024932-04 SR-01000075973 1-((1H-indol-3-yl)methyl)-4-(4-chlorophenyl)piperidin-4-ol 4-(4-chlorophenyl)-1-(1h-indol-3-ylmethyl)piperidin-4-ol 81226-60-0 BPBio1_001094 CTK3I9542 HMS3370K05 L-741626 MFCD00953632 NCGC00015591-06 PDSP1_001848 Tocris-1003 3-[4-(4-chlorophenyl)-4-hydroxypiperidinyl]methylindole AC1Q3NO6 C20H21ClN2O EU-0100742 L 741,626 L741626 NCGC00015591-01 NCGC00024932-02 SCHEMBL11253588 (+/-)-3-[4-(4-Chlorophenyl)-4-hydroxypiperidinyl]methylindole 4-(4-CHLOROPHENYL)-1-(1H-INDOL-3-YL METHYL)PIPERIDIN-4-OL BDBM50050467 HMS3262E06 LP00742 NCGC00015591-04 NCGC00261427-01 SR-01000075973-1 4-Piperidinol, 4-(4-chlorophenyl)-1-(1H-indol-3-ylmethyl)- [ Show all ]
Inchi Key	LLBLNMUONVVVPG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H21ClN2O/c21-17-7-5-16(6-8-17)20(24)9-11-23(12-10-20)14-15-13-22-19-4-2-1-3-18(15)19/h1-8,13,22,24H,9-12,14H2
PubChem CID	133633
ChEMBL	CHEMBL445102
IUPHAR	177
BindingDB	50050467
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	3162.3 nM	PubChem BioAssay data set	ChEMBL

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