Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER D-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

You can:

GPCR

Name5-hydroxytryptamine receptor 2B
SpeciesHomo sapiens (Human)
GeneHTR2B
Synonymstomach fundus serotonin receptor
serotonin receptor 2B
5-HT2F
5-HT-2B
5-HT2B
[ Show all ]
DiseasePsychoses
Migraine
Irritable bowel syndrome
Depression; Cerebral infarction
Coronary heart disease
[ Show all ]
Length481
Amino acid sequenceMALSYRVSELQSTIPEHILQSTFVHVISSNWSGLQTESIPEEMKQIVEEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATNYFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFSTASIMHLCAISVDRYIAIKKPIQANQYNSRATAFIKITVVWLISIGIAIPVPIKGIETDVDNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHALQKKAYLVKNKPPQRLTWLTVSTVFQRDETPCSSPEKVAMLDGSRKDKALPNSGDETLMRRTSTIGKKSVQTISNEQRASKVLGIVFFLFLLMWCPFFITNITLVLCDSCNQTTLQMLLEIFVWIGYVSSGVNPLVYTLFNKTFRDAFGRYITCNYRATKSVKTLRKRSSKIYFRNPMAENSKFFKKHGIRNGINPAMYQSPMRLRSSTIQSSSIILLDTLLLTENEGDKTEEQVSYV
UniProtP41595
Protein Data Bank5tud, 5tvn, 6drx, 4ib4, 4nc3, 6dry, 6drz, 6ds0
GPCR-HGmod modelP41595
3D structure modelThis structure is from PDB ID 5tud.
BioLiPBL0425280, BL0425283, BL0425282, BL0239858, BL0239859, BL0265182, BL0265183, BL0368464, BL0425281, BL0385686,BL0385687, BL0425284, BL0425285, BL0425286, BL0368465, BL0425287
Therapeutic Target DatabaseT31204
ChEMBLCHEMBL1833
IUPHAR7
DrugBankBE0000393

Ligand

NameCHEMBL2205833
Molecular formulaC17H18N2O
IUPAC name5-(pyridin-3-ylmethyl)-5-azahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-ol
Molecular weight266.344
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP1.3
SynonymsBDBM50401364
Inchi KeyDCGVCGVBZDMLGR-UHFFFAOYSA-N
Inchi IDInChI=1S/C17H18N2O/c20-17-14-9-4-8-10-11(9)15(17)13(10)16(12(8)14)19(17)6-7-2-1-3-18-5-7/h1-3,5,8-16,20H,4,6H2
PubChem CID71461344
ChEMBLCHEMBL2205833
IUPHARN/A
BindingDB50401364
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Inhibition>50.0 %PMID23981939, PMID22959245ChEMBL

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