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

NameCHEMBL402699
Molecular formulaC52H76N12O16
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
Molecular weight1125.25
Hydrogen bond acceptor17
Hydrogen bond donor15
XlogP-4.1
SynonymsBDBM50062169
YVPTNVGSAAF
Inchi KeyADMNTXLMQOPPLS-GYKWQRMCSA-N
Inchi IDInChI=1S/C52H76N12O16/c1-25(2)40(49(76)55-23-39(69)58-36(24-65)47(74)57-27(5)43(70)56-28(6)44(71)60-35(52(79)80)21-30-12-9-8-10-13-30)61-46(73)34(22-38(54)68)59-50(77)42(29(7)66)63-48(75)37-14-11-19-64(37)51(78)41(26(3)4)62-45(72)33(53)20-31-15-17-32(67)18-16-31/h8-10,12-13,15-18,25-29,33-37,40-42,65-67H,11,14,19-24,53H2,1-7H3,(H2,54,68)(H,55,76)(H,56,70)(H,57,74)(H,58,69)(H,59,77)(H,60,71)(H,61,73)(H,62,72)(H,63,75)(H,79,80)/t27-,28-,29+,33-,34-,35-,36-,37-,40-,41-,42-/m0/s1
PubChem CID44274039
ChEMBLCHEMBL402699
IUPHARN/A
BindingDB50062169
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
2416Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461

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