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

NameCHEMBL227276
Molecular formulaC31H34N6O5
IUPAC name2-[5-cyclohexyl-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
Molecular weight570.65
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP4.9
Synonyms2-[5-Cyclohexyl-1-(2-cyclopentyl-2-oxo-ethyl)-2-oxo-1,2-dihydro-benzo[e][1,2,4]triazepin-3-yl]-N-[3-(5-oxo-4,5-dihydro-[1,2,4]oxadiazol-3-yl)-phenyl]-acetamide
SCHEMBL3911925
BDBM50411339
2-[5-cyclohexyl-1-(2-cyclopentyl-2-oxo-ethyl )-2-oxo-1,2-dihydro-benzo[e][1,2,4]triazepin-3-yl]-N-[3-(5-oxo-2,5-dihydro-[1,2,4]oxadiazol-3-yl)-phenyl]-acetamide
DGKMBNVRIZTNTK-UHFFFAOYSA-N
[ Show all ]
Inchi KeyDGKMBNVRIZTNTK-UHFFFAOYSA-N
Inchi IDInChI=1S/C31H34N6O5/c38-26(20-9-4-5-10-20)18-36-25-16-7-6-15-24(25)28(21-11-2-1-3-12-21)34-37(31(36)41)19-27(39)32-23-14-8-13-22(17-23)29-33-30(40)42-35-29/h6-8,13-17,20-21H,1-5,9-12,18-19H2,(H,32,39)(H,33,35,40)
PubChem CID135423404
ChEMBLCHEMBL227276
IUPHARN/A
BindingDB50411339
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
59336Cholecystokinin receptor type AP32238CCKARHomo sapiens (Human)428
59334Gastrin/cholecystokinin type B receptorP30552CCKBRCanis lupus familiaris (Dog)453
59335Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447
59337Gastrin/cholecystokinin type B receptorP30553CckbrRattus norvegicus (Rat)452

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