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

NameCHEMBL3144347
Molecular formulaC42H46N6O7
IUPAC namemethyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate
Molecular weight746.865
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP4.2
SynonymsN/A
Inchi KeyALNKYQMLZWZRGR-LRAUYJCASA-N
Inchi IDInChI=1S/C42H46N6O7/c1-46(24-27-13-7-4-8-14-27)40(52)33(21-26-11-5-3-6-12-26)44-38(50)32(22-29-25-47(42(54)55-2)35-16-10-9-15-31(29)35)43-36(49)23-34-41(53)48-30-19-17-28(18-20-30)37(48)39(51)45-34/h3-16,25,28,30,32-34,37H,17-24H2,1-2H3,(H,43,49)(H,44,50)(H,45,51)/t28?,30?,32-,33+,34+,37+/m1/s1
PubChem CID10032981
ChEMBLCHEMBL3144347
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
8428Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
8429Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
8427Substance-P receptorP25103TACR1Homo sapiens (Human)407

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