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	quipazine
Molecular formula	C13H15N3
IUPAC name	2-piperazin-1-ylquinoline
Molecular weight	213.284
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	1.5
Synonyms	KBio2_004781 Lopac0_001019 130895-61-3 NCGC00015872-04 2-Piperazin-1-yl-quinoline piperazin-1-yl-quinoline Quipazina AB05466 SBB011283 AM20061242 Spectrum_001733 BPBio1_001393 VU0005330-3 CCG-205099 DTXSID3046952 KBioGR_001818 MCULE-2654170894 2-(1-piperazinyl)-quinoline NCGC00024694-02 2-Piperazin-1-ylquinoline Prestwick2_000617 AB00053761 Quipazine [INN] AC1Q1I54 SPBio_001223 AS-38262 TC-071714 BRD-K77925998-332-03-8 CHEMBL18772 GTPL173 L000958 1-(2-Quinolyl)piperazine NCGC00015872-02 2-(piperazin-1-yl)-quinoline Oprea1_342540 4WCY05C0SJ Quinoline, 2-(1-piperazinyl)- AB00053761_12 RP26765 AK-26012 Spectrum3_001824 Biomol-NT_000103 UNII-4WCY05C0SJ BSPBio_003467 DB-021505 KBio1_000911 KBio2_007349 LS-142110 NCGC00015872-06 2-Piperazin-1-yl-quinoline (Quipazine) Prestwick0_000617 5786-68-5 (maleate (1:1)) Quipazina [INN-Spanish] AC-22858 SBI-0050992.P003 AMOT0412 ST50232723 BRD-K77925998-001-01-3 XRXDAJYKGWNHTQ-UHFFFAOYSA-N CHEBI:93368 F3306-0004 KBioSS_002213 MolPort-000-006-267 2-(1-Piperazinyl)chinolin NCGC00024694-03 2-quinolylpiperazine Prestwick3_000617 AB00053761-06 Quipazinum AC1Q4WAV SPBio_002773 BAS 00505227 Tocris-0629 BRN 0196945 CTK4J0220 IDI1_000911 KBio2_002213 Lopac-Q-1004 1-(quinolin-2-yl)piperazine NCGC00015872-03 2-(piperazin-1-yl)quinoline P67440 5-23-03-00069 (Beilstein Handbook Reference) Quinoline,2-(1-piperazinyl)- AB0076939 S14-1965 AKOS000124312 Spectrum4_001259 BPBio1_000610 VQ10136 CAS-4774-24-7 DivK1c_000911 KBio3_002971 MA-1291 2-(1-PIPERAZINO)QUINOLINE NCGC00024694-01 2-Piperazin-1-yl-quinoline(Quipazine) Prestwick1_000617 774P247 AC1L1JEX SCHEMBL322181 ANW-66727 STL308727 BRD-K77925998-050-02-8 ZINC2020 FT-0635438 L-2584 1-(2-Quinolinyl)piperazine NCGC00015872-01 2-(1-Piperazinyl)quinoline NINDS_000911 4774-24-7 Q-103520 AB00053761_11 Quipazinum [INN-Latin] AJ-73031 Spectrum2_001182 BDBM50014407 TPC-A004 BSPBio_000554 D08BCF KB-25984 [ Show all ]
Inchi Key	XRXDAJYKGWNHTQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
PubChem CID	5011
ChEMBL	CHEMBL18772
IUPHAR	173
BindingDB	50014407
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	1400.0 nM	PMID9357534	BindingDB,ChEMBL
Ki	5.0 nM	PMID2795135	BindingDB
Ki	92.0 nM	PMID9686407	BindingDB
Ki	100.0 nM	PMID6645787	BindingDB
Ki	130.0 nM	PMID7629808	BindingDB,ChEMBL
Ki	180.0 nM	PMID2583244	BindingDB
Ki	226.0 nM	PMID6645787	BindingDB
Ki	575.0 nM	PMID6645787	BindingDB
Ki	613.0 nM	PMID1347569	BindingDB
Ki	794.0 nM	PMID19425598, PMID19831400	BindingDB,ChEMBL
Ki	794.33 nM	PMID10543880	ChEMBL
Ki	1800.0 nM	PMID9513601, PMID10229626	BindingDB,ChEMBL

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