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

NameCHEMBL387199
Molecular formulaC56H64N10O11S
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1085.25
Hydrogen bond acceptor13
Hydrogen bond donor13
XlogP2.6
SynonymsBDBM50407445
Inchi KeyCSNGNSGPJGKNGF-PEURKWGASA-N
Inchi IDInChI=1S/C56H64N10O11S/c1-30(2)49(66-54(74)47(25-34-29-60-42-15-9-6-12-38(34)42)64-51(71)44(22-31-16-18-35(67)19-17-31)62-50(70)39(57)26-48(68)69)55(75)65-46(24-33-28-59-41-14-8-5-11-37(33)41)53(73)63-45(52(72)61-43(56(76)77)20-21-78-3)23-32-27-58-40-13-7-4-10-36(32)40/h4-19,27-30,39,43-47,49,58-60,67H,20-26,57H2,1-3H3,(H,61,72)(H,62,70)(H,63,73)(H,64,71)(H,65,75)(H,66,74)(H,68,69)(H,76,77)/t39-,43-,44-,45+,46+,47+,49-/m0/s1
PubChem CID44324594
ChEMBLCHEMBL387199
IUPHARN/A
BindingDB50407445
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
49585Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
49586Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
49587Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390

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