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

NameCAS_l
Molecular formulaC57H76N14O9
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]pentanediamide
Molecular weight1101.32
Hydrogen bond acceptor12
Hydrogen bond donor12
XlogP2.0
SynonymsBDBM85480
(3-Ph-Pr6)His7,DAla11,DPro13,Psi13-14,Phe14-Bn(6-14)
Inchi KeyGYDXUHGPDMPFAK-PVKZNIQFSA-N
Inchi IDInChI=1S/C57H76N14O9/c1-33(2)49(56(79)66-34(3)51(74)69-47(28-39-30-61-32-64-39)57(80)71-25-13-18-40(71)31-63-45(50(60)73)26-37-16-9-6-10-17-37)70-52(75)35(4)65-55(78)46(27-38-29-62-43-20-12-11-19-41(38)43)68-54(77)44(23-24-48(59)72)67-53(76)42(58)22-21-36-14-7-5-8-15-36/h5-12,14-17,19-20,29-30,32-35,40,42,44-47,49,62-63H,13,18,21-28,31,58H2,1-4H3,(H2,59,72)(H2,60,73)(H,61,64)(H,65,78)(H,66,79)(H,67,76)(H,68,77)(H,69,74)(H,70,75)/t34-,35-,40-,42+,44-,45-,46-,47-,49-/m0/s1
PubChem CID57340138
ChEMBLN/A
IUPHARN/A
BindingDB85480
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
108172Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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