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

NameSCHEMBL13207006
Molecular formulaC21H27N5O4S
IUPAC name2-hydroxy-N,N-dimethyl-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide
Molecular weight445.538
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP3.3
SynonymsBDBM50226993
2-hydroxy-3-{4-[(R)-1-(4-isopropyl-furan-2-yl)-propylamino]-1-oxo-1H-1lambda4-[1,2,5]thiadiazol-3-ylamino}-N,N-dimethyl-benzamide
Inchi KeyFKEAPOKGKRZRRW-ABLSDCBGSA-N
Inchi IDInChI=1S/C21H27N5O4S/c1-6-15(17-10-13(11-30-17)12(2)3)22-19-20(25-31(29)24-19)23-16-9-7-8-14(18(16)27)21(28)26(4)5/h7-12,15,27H,6H2,1-5H3,(H,22,24)(H,23,25)/t15-,31?/m1/s1
PubChem CID135543782
ChEMBLCHEMBL254942
IUPHARN/A
BindingDB50226993
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
559791C-X-C chemokine receptor type 1P25024CXCR1Homo sapiens (Human)350
559790C-X-C chemokine receptor type 2P25025CXCR2Homo sapiens (Human)360

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