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	Apelin receptor
Species	Homo sapiens (Human)
Gene	APLNR
Synonym	msr/apj GPCR34 G-protein coupled receptor HG11 G-protein coupled receptor APJ AGTRL1 angiotensin II receptor-like 1 angiotensin receptor-like 1 APJR APJ apelin receptor B78 [ Show all ]
Disease	N/A
Length	380
Amino acid sequence	MEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRSSREKRRSADIFIASLAVADLTFVVTLPLWATYTYRDYDWPFGTFFCKLSSYLIFVNMYASVFCLTGLSFDRYLAIVRPVANARLRLRVSGAVATAVLWVLAALLAMPVMVLRTTGDLENTTKVQCYMDYSMVATVSSEWAWEVGLGVSSTTVGFVVPFTIMLTCYFFIAQTIAGHFRKERIEGLRKRRRLLSIIVVLVVTFALCWMPYHLVKTLYMLGSLLHWPCDFDLFLMNIFPYCTCISYVNSCLNPFLYAFFDPRFRQACTSMLCCGQSRCAGTSHSSSGEKSASYSSGHSQGPGPNMGKGGEQMHEKSIPYSQETLVVD
UniProt	P35414
Protein Data Bank	5vbl
GPCR-HGmod model	P35414
3D structure model	This structure is from PDB ID 5vbl.
BioLiP	BL0380094, BL0380093
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1628481
IUPHAR	36
DrugBank	N/A

Ligand

Name	MLS001116397
Molecular formula	C20H19ClN4O5S2
IUPAC name	5-chloro-2-ethylsulfonyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide
Molecular weight	494.965
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	2.6
Synonyms	5-chloranyl-2-ethylsulfonyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide BDBM54838 MLS003880625 5-chloro-2-esyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide cid_16012896 SMR000625584 MCULE-5762921859 5-chloro-2-(ethylsulfonyl)-N-(4-{[methyl(phenyl)amino]sulfonyl}phenyl)pyrimidine-4-carboxamide MolPort-000-399-417 5-chloro-2-ethylsulfonyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]-4-pyrimidinecarboxamide D053-0371 STK883726 AKOS001872932 5-chloro-2-(ethylsulfonyl)-N-{4-[methyl(phenyl)sulfamoyl]phenyl}pyrimidine-4-carboxamide CHEMBL1416089 NCGC00115074-01 5-chloro-2-ethylsulfonyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide HMS1843F08 ZINC8611965 [ Show all ]
Inchi Key	BQRKTURWLVUUPM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H19ClN4O5S2/c1-3-31(27,28)20-22-13-17(21)18(24-20)19(26)23-14-9-11-16(12-10-14)32(29,30)25(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,23,26)
PubChem CID	16012896
ChEMBL	CHEMBL1416089
IUPHAR	N/A
BindingDB	54838
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	2630.0 nM	N/A	BindingDB

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