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

BioLiP

PDB CCD ID: VEW
Number of entries in BioLiP: 1
Chemical formula: C26 H28 N4 O6 S3
InChI: InChI=1S/C26H28N4O6S3/c1-14-24(37-26(27-14)28-16(3)31)18-10-19-13-30(15(2)17-8-9-17)25(32)23(19)22(11-18)39(35,36)29-20-6-5-7-21(12-20)38(4,33)34/h5-7,10-12,15,17,29H,8-9,13H2,1-4H3,(H,27,28,31)/t15-/m0/s1
InChIKey: CZHFAPKIYABWLB-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)Nc4cccc(c4)S(=O)(=O)C)C(=O)N(C3)[C@@H](C)C5CC5
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)Nc4cccc(c4)S(=O)(=O)C)C(=O)N(C3)C(C)C5CC5
CACTVS 3.385C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4cccc(c4)[S](C)(=O)=O)c5sc(NC(C)=O)nc5C
CACTVS 3.385C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4cccc(c4)[S](C)(=O)=O)c5sc(NC(C)=O)nc5C
Name:N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
ChEMBL: CHEMBL5082486
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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