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	Histamine H2 receptor
Species	Rattus norvegicus (Rat)
Gene	Hrh2
Synonym	gastric receptor I H2 receptor H2R HH2R
Disease	N/A for non-human GPCRs
Length	358
Amino acid sequence	MEPNGTVHSCCLDSMALKVTISVVLTTLILITIAGNVVVCLAVSLNRRLRSLTNCFIVSLAATDLLLGLLVLPFSAIYQLSFTWSFGHVFCNIYTSLDVMLCTASILNLFMISLDRYCAVTDPLRYPVLVTPVRVAISLVFIWVISITLSFLSIHLGWNSRNGTRGGNDTFKCKVQVNEVYGLVDGLVTFYLPLLIMCVTYYRIFKIAREQAKRINHISSWKAATIREHKATVTLAAVMGAFIICWFPYFTAFVYRGLRGDDAINEAVEGIVLWLGYANSALNPILYAALNRDFRTAYQQLFHCKFASHNSHKTSLRLNNSLLPRSQSREGRWQEEKPLKLQVWSGTELTHPQGNPIR
UniProt	P25102
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL4654
IUPHAR	263
DrugBank	N/A

Ligand

Name	CHEMBL30701
Molecular formula	C47H57N7O6
IUPAC name	6-[[2-[3-[1-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenoxy]acetyl]amino]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]hexanamide
Molecular weight	816.016
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	6.1
Synonyms	6-(2-{3-[1-Methyl-2-oxo-3-(3-m-tolyl-ureido)-2,3-dihydro-1H-benzo[e][1,4]diazepin-5-yl]-phenoxy}-acetylamino)-hexanoic acid [3-(3-piperidin-1-ylmethyl-phenoxy)-propyl]-amide BDBM50287240
Inchi Key	PJFKIFQLCRIBRM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C47H57N7O6/c1-34-15-11-18-37(29-34)50-47(58)52-45-46(57)53(2)41-22-7-6-21-40(41)44(51-45)36-17-13-20-39(31-36)60-33-43(56)49-24-8-3-5-23-42(55)48-25-14-28-59-38-19-12-16-35(30-38)32-54-26-9-4-10-27-54/h6-7,11-13,15-22,29-31,45H,3-5,8-10,14,23-28,32-33H2,1-2H3,(H,48,55)(H,49,56)(H2,50,52,58)
PubChem CID	44280371
ChEMBL	CHEMBL30701
IUPHAR	N/A
BindingDB	50287240
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Kd	630.96 nM	Bioorg. Med. Chem. Lett., (1996) 6:13:1421	ChEMBL

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