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:

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	Orexin receptor type 1
Species	Homo sapiens (Human)
Gene	HCRTR1
Synonym	hypocretin receptor 1 OX1R Ox1-R OX1 receptor Ox-1-R orexin receptor type 1 Hctr1 hypocretin (orexin) receptor 1 Hypocretin receptor type 1 [ Show all ]
Disease	Insomnia Sleep disorders; Insomnia; Substance dependence Sleep disorders; Insomnia
Length	425
Amino acid sequence	MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP
UniProt	O43613
Protein Data Bank	4zjc, 4zj8
GPCR-HGmod model	O43613
3D structure model	This structure is from PDB ID 4zjc.
BioLiP	BL0339163, BL0339164
Therapeutic Target Database	T73482
ChEMBL	CHEMBL5113
IUPHAR	321
DrugBank	BE0005864

Ligand

Name	CHEMBL1272096
Molecular formula	C17H15N5O3S2
IUPAC name	2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
Molecular weight	401.459
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	2.4
Synonyms	ASN 05918659 Oprea1_298434 BDBM50417241 2-[4-Furan-2-ylmethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiazol-2-yl-acetamide HMS2337E23 AC1LDCFN SMR000005732 2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide MLS000033048 [ Show all ]
Inchi Key	AKOLLOOKOCBFDX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H15N5O3S2/c1-11-13(4-7-24-11)15-20-21-17(22(15)9-12-3-2-6-25-12)27-10-14(23)19-16-18-5-8-26-16/h2-8H,9-10H2,1H3,(H,18,19,23)
PubChem CID	645882
ChEMBL	CHEMBL1272096
IUPHAR	N/A
BindingDB	50417241
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	<15848.9 nM	PMID20933413	BindingDB,ChEMBL

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