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

NameCHEMBL561812
Molecular formulaC24H27N3O4
IUPAC name3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide
Molecular weight421.497
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP4.4
SynonymsSCHEMBL12086673
BDBM50297735
(R)-3-(3,4-dioxo-2-(1-phenylpropylamino)cyclobut-1-enylamino)-2-hydroxy-N-isopropyl-N-methylbenzamide
Inchi KeyHJQGYKRAMBLSHY-QGZVFWFLSA-N
Inchi IDInChI=1S/C24H27N3O4/c1-5-17(15-10-7-6-8-11-15)25-19-20(23(30)22(19)29)26-18-13-9-12-16(21(18)28)24(31)27(4)14(2)3/h6-14,17,25-26,28H,5H2,1-4H3/t17-/m1/s1
PubChem CID10180509
ChEMBLCHEMBL561812
IUPHARN/A
BindingDB50297735
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
116673C-X-C chemokine receptor type 1P25024CXCR1Homo sapiens (Human)350
116674C-X-C chemokine receptor type 2P25025CXCR2Homo sapiens (Human)360

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