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

NameCHEMBL2372897
Molecular formulaC62H85N13O18S2
IUPAC name(4S)-4-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular weight1364.56
Hydrogen bond acceptor22
Hydrogen bond donor20
XlogP-4.7
SynonymsN/A
Inchi KeyCPMNSMMNGMGFRR-WAZRHKIJSA-N
Inchi IDInChI=1S/C62H85N13O18S2/c1-31(2)50(62(92)93)74-60(90)47(30-95)73-56(86)43(25-35-17-19-37(77)20-18-35)69-54(84)41(16-10-11-23-63)67-57(87)44(26-36-28-65-40-15-9-8-14-38(36)40)71-55(85)42(24-34-12-6-5-7-13-34)70-59(89)46(29-94)72-58(88)45(27-49(80)81)68-52(82)32(3)66-61(91)51(33(4)76)75-53(83)39(64)21-22-48(78)79/h5-9,12-15,17-20,28,31-33,39,41-47,50-51,65,76-77,94-95H,10-11,16,21-27,29-30,63-64H2,1-4H3,(H,66,91)(H,67,87)(H,68,82)(H,69,84)(H,70,89)(H,71,85)(H,72,88)(H,73,86)(H,74,90)(H,75,83)(H,78,79)(H,80,81)(H,92,93)/t32-,33+,39-,41-,42-,43-,44-,45-,46-,47-,50-,51-/m0/s1
PubChem CID73345733
ChEMBLCHEMBL2372897
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
47514Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389

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