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

You can:

Ligand

NameCHEMBL3086356
Molecular formulaC50H67FN8O10
IUPAC name2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-[4-[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
Molecular weight959.13
Hydrogen bond acceptor15
Hydrogen bond donor5
XlogP2.9
SynonymsBDBM50443382
2-[1-[2-Isopropyl-4-[methyl 3-[methyl 4-[1-(2-fluoro-2-deoxy-beta-D-glucopyranosyl)-1H-1,2,3-triazole-4-yl]butylamino]propylcarbamoyl]phenyl]-5-(2,6-dimethoxyphenyl)-1H-pyrazole-3-ylcarbonylamino]adamantane-2-carboxylic acid
Inchi KeyBTGHVQLCWVPIKL-FWCFWDTMSA-N
Inchi IDInChI=1S/C50H67FN8O10/c1-28(2)35-24-31(47(64)57(4)18-10-17-56(3)16-8-7-11-34-26-58(55-53-34)48-43(51)45(62)44(61)41(27-60)69-48)14-15-37(35)59-38(42-39(67-5)12-9-13-40(42)68-6)25-36(54-59)46(63)52-50(49(65)66)32-20-29-19-30(22-32)23-33(50)21-29/h9,12-15,24-26,28-30,32-33,41,43-45,48,60-62H,7-8,10-11,16-23,27H2,1-6H3,(H,52,63)(H,65,66)/t29?,30?,32?,33?,41-,43-,44-,45-,48-,50?/m1/s1
PubChem CID72737612
ChEMBLCHEMBL3086356
IUPHARN/A
BindingDB50443382
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
32319Neurotensin receptor type 1P30989NTSR1Homo sapiens (Human)418
32320Neurotensin receptor type 2O95665NTSR2Homo sapiens (Human)410

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