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

NameCHEMBL3350185
Molecular formulaC62H76N12O12
IUPAC name(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
Molecular weight1181.36
Hydrogen bond acceptor14
Hydrogen bond donor13
XlogP4.5
SynonymsBIM 23066
BIM-23066
BDBM85008
Inchi KeyUULQBXHJYAJQGW-WMJDRJGJSA-N
Inchi IDInChI=1S/C62H76N12O12/c1-36(2)53(62(84)71-51(31-39-16-8-5-9-17-39)61(83)73-54(37(3)75)55(65)77)72-57(79)48(20-12-13-29-63)67-60(82)52(34-42-35-66-47-19-11-10-18-45(42)47)70-59(81)50(33-41-23-27-44(76)28-24-41)69-58(80)49(32-40-21-25-43(26-22-40)74(85)86)68-56(78)46(64)30-38-14-6-4-7-15-38/h4-11,14-19,21-28,35-37,46,48-54,66,75-76H,12-13,20,29-34,63-64H2,1-3H3,(H2,65,77)(H,67,82)(H,68,78)(H,69,80)(H,70,81)(H,71,84)(H,72,79)(H,73,83)/t37-,46-,48+,49+,50+,51+,52-,53+,54+/m1/s1
PubChem CID16209188
ChEMBLN/A
IUPHARN/A
BindingDB85008
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: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
345924Somatostatin receptor type 1P30872SSTR1Homo sapiens (Human)391
556896Somatostatin receptor type 2P30875Sstr2Mus musculus (Mouse)369
345925Somatostatin receptor type 3P30935Sstr3Mus musculus (Mouse)428
345922Somatostatin receptor type 4P30937Sstr4Rattus norvegicus (Rat)384
345923Somatostatin receptor type 5P35346SSTR5Homo sapiens (Human)364

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417