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	5-hydroxytryptamine receptor 2A
Species	Rattus norvegicus (Rat)
Gene	Htr2a
Synonym	serotonin 5HT-2 receptor 5Ht-2 'D' receptor 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled 5-HT2A receptor 5-HT-2A 5-HT-2 serotonin receptor 2A [ Show all ]
Disease	N/A for non-human GPCRs
Length	471
Amino acid sequence	MEILCEDNISLSSIPNSLMQLGDGPRLYHNDFNSRDANTSEASNWTIDAENRTNLSCEGYLPPTCLSILHLQEKNWSALLTTVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAIWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVAFFIPLTIMVITYFLTIKSLQKEATLCVSDLSTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYAGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNENVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENRKPLQLILVNTIPALAYKSSQLQVGQKKNSQEDAEQTVDDCSMVTLGKQQSEENCTDNIETVNEKVSCV
UniProt	P14842
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	CHEMBL322
IUPHAR	6
DrugBank	N/A

Ligand

Name	Skf-82958
Molecular formula	C19H20ClNO2
IUPAC name	9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
Molecular weight	329.824
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	3.9
Synonyms	Biomol-NT_000069 CS-4594 NCGC00015186-03 SK&F 82958 1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-1-phenyl-3-(2-propenyl)- 6-Chloro-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine CCG-204486 HY-10435 NCGC00162140-02 SKF 82958 ( inverted exclamation markA)-SKF 82958;Chloro-APB 3-allyl-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol AC1L1B02 BCP15774 CHEMBL35354 LS-27998 RS(+/-)-6-Cl-APB3-Allyl-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol (+/-)-SKF-82958 hydrobromide BPBio1_001362 CTK5E8087 NCGC00015186-04 SK&F-82958 1H-3-Benzazepine-7,8-diol,6-chloro-2,3,4,5-tetrahydro-1-phenyl-3-(2-propen-1-yl)- 80751-65-1 AC1Q3LHJ CHEBI:111172 L000995 PDSP1_001515 SKF-82,958 (+/-)-chloro-apb hydrobromide ((+/-)-skf -82958 hbr) 3-Allyl-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol; hydrobromide(Cl-APB) BDBM50004917 Cl-Apb NCGC00015186-02 SCHEMBL4388800 6-chloro-2,3,4,5-tetrahydro-1-phenyl-3-(2-propenyl)-1h-3-benzazepine-7,8-diol BRD-A04438777-001-01-4 FT-0650598 NCGC00162140-01 SK-82958 3-allyl-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1h-3-benzazepine-7,8-diol 9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol AKOS030526181 Lopac0_000392 PDSP2_001499 (+/-)-SKF -82958 HBr 3-allyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol [ Show all ]
Inchi Key	HJWHHQIVUHOBQN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
PubChem CID	1225
ChEMBL	CHEMBL35354
IUPHAR	N/A
BindingDB	50004917
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	1295.0 nM	PMID9686407	BindingDB
Ki	1612.0 nM	PMID12921854	BindingDB

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