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

NameCHEMBL220182
Molecular formulaC23H23N3O6
IUPAC name3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
Molecular weight437.452
Hydrogen bond acceptor8
Hydrogen bond donor3
XlogP3.4
SynonymsSCHEMBL12086710
(R)-3-(2-(1-(benzo[d][1,3]dioxol-5-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
BDBM50200875
Inchi KeyARPPAIXHGDGLEQ-CQSZACIVSA-N
Inchi IDInChI=1S/C23H23N3O6/c1-4-14(12-8-9-16-17(10-12)32-11-31-16)24-18-19(22(29)21(18)28)25-15-7-5-6-13(20(15)27)23(30)26(2)3/h5-10,14,24-25,27H,4,11H2,1-3H3/t14-/m1/s1
PubChem CID16098480
ChEMBLCHEMBL220182
IUPHARN/A
BindingDB50200875
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
12655C-X-C chemokine receptor type 1P25024CXCR1Homo sapiens (Human)350
12654C-X-C chemokine receptor type 2P25025CXCR2Homo sapiens (Human)360

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