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 DMFold 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

NameCHEMBL505695
Molecular formulaC38H63N11O8
IUPAC name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular weight801.991
Hydrogen bond acceptor10
Hydrogen bond donor10
XlogP0.6
SynonymsBDBM50257188
(S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-5-guanidino-2-(5-guanidinopentanamido)pentanoyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)-4-methylpentanoic acid
Inchi KeyBVQWEDRTMLKCQT-NFQCZGGMSA-N
Inchi IDInChI=1S/C38H63N11O8/c1-5-23(4)31(34(54)47-28(36(56)57)20-22(2)3)48-32(52)27(21-24-13-15-25(50)16-14-24)46-33(53)29-11-9-19-49(29)35(55)26(10-8-18-44-38(41)42)45-30(51)12-6-7-17-43-37(39)40/h13-16,22-23,26-29,31,50H,5-12,17-21H2,1-4H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,56,57)(H4,39,40,43)(H4,41,42,44)/t23-,26+,27+,28+,29+,31+/m1/s1
PubChem CID44572616
ChEMBLCHEMBL505695
IUPHARN/A
BindingDB50257188
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
33981Neurotensin receptor type 1P30989NTSR1Homo sapiens (Human)418

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