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

NameCHEMBL327457
Molecular formulaC48H59N9O10S
IUPAC name(3S)-3-amino-4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight954.113
Hydrogen bond acceptor12
Hydrogen bond donor11
XlogP1.1
SynonymsBDBM50407442
Inchi KeyDTDJSCVMRMPHSY-YAQHVWCZSA-N
Inchi IDInChI=1S/C48H59N9O10S/c1-27(2)19-37(45(63)54-36(48(66)67)17-18-68-3)53-41(58)26-52-44(62)39(21-29-24-50-34-15-9-7-13-31(29)34)57-46(64)38(20-28-11-5-4-6-12-28)56-47(65)40(55-43(61)33(49)23-42(59)60)22-30-25-51-35-16-10-8-14-32(30)35/h4-16,24-25,27,33,36-40,50-51H,17-23,26,49H2,1-3H3,(H,52,62)(H,53,58)(H,54,63)(H,55,61)(H,56,65)(H,57,64)(H,59,60)(H,66,67)/t33-,36-,37-,38-,39+,40+/m0/s1
PubChem CID44324629
ChEMBLCHEMBL327457
IUPHARN/A
BindingDB50407442
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
68234Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
68235Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
68236Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390

yangzhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218