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

NameCHEMBL1269138
Molecular formulaC31H50N6O5
IUPAC nameN-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
Molecular weight586.778
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP3.5
Synonyms5-Isoxazoyl-Cha-Ile-(piperidin-4-yl)-(4-[aminomethyl]piperidin-1-yl)methanone
BDBM50329493
Inchi KeyAMNLTFLUWVERKC-LNCZRNRQSA-N
Inchi IDInChI=1S/C31H50N6O5/c1-3-21(2)27(31(41)37-15-7-10-24(20-37)30(40)36-16-12-23(19-32)13-17-36)35-28(38)25(18-22-8-5-4-6-9-22)34-29(39)26-11-14-33-42-26/h11,14,21-25,27H,3-10,12-13,15-20,32H2,1-2H3,(H,34,39)(H,35,38)/t21-,24?,25-,27-/m0/s1
PubChem CID49788439
ChEMBLCHEMBL1269138
IUPHARN/A
BindingDB50329493
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
9075Proteinase-activated receptor 2P55085F2RL1Homo sapiens (Human)397

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