Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL2373066
Molecular formulaC77H99N19O19S2
IUPAC name(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
Molecular weight1658.87
Hydrogen bond acceptor23
Hydrogen bond donor21
XlogP0.3
SynonymsN/A
Inchi KeyWNKJOCMHOMPDLL-SFHOPJBWSA-N
Inchi IDInChI=1S/C77H99N19O19S2/c1-38(2)25-55(72(110)93-53(66(80)104)22-24-117-6)94-73(111)57(28-43-32-81-37-87-43)91-63(102)35-86-74(112)65(39(3)4)96-67(105)40(5)88-71(109)56(26-41-31-83-52-13-8-7-11-46(41)52)95-70(108)54(20-21-61(79)100)90-62(101)34-85-69(107)58(36-97)92-64(103)33-84-68(106)51(78)12-9-10-23-82-76(116)89-42-14-17-48-47(27-42)75(113)115-77(48)49-18-15-44(98)29-59(49)114-60-30-45(99)16-19-50(60)77/h7-8,11,13-19,27,29-32,37-40,51,53-58,65,83,97-99H,9-10,12,20-26,28,33-36,78H2,1-6H3,(H2,79,100)(H2,80,104)(H,81,87)(H,84,106)(H,85,107)(H,86,112)(H,88,109)(H,90,101)(H,91,102)(H,92,103)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H2,82,89,116)/t40-,51-,53+,54-,55-,56-,57-,58-,65-/m0/s1
PubChem CID73353318
ChEMBLCHEMBL2373066
IUPHARN/A
BindingDBN/A
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
377654Gastrin-releasing peptide receptorP52500GrprRattus norvegicus (Rat)384

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