Home Research COVID-19 Services Publications People Teaching Job Opening News Forum --> -->
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

BioLiP

PDB CCD ID: QFV
Number of entries in BioLiP: 2
Chemical formula: C31 H29 Cl N6 O3 S
InChI: InChI=1S/C31H29ClN6O3S/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37)/t21-/m0/s1
InChIKey: XMWUCMFVDXDRDE-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2c(N[S](=O)(=O)c3ccccc3Cl)cccc2c1Oc4ncccc4c5ccnc(N[CH]6CCCNC6)n5
ACDLabs 12.01c6c1c(cccc1NS(c2c(cccc2)Cl)(=O)=O)c(Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)c(C)c6
CACTVS 3.385Cc1ccc2c(N[S](=O)(=O)c3ccccc3Cl)cccc2c1Oc4ncccc4c5ccnc(N[C@H]6CCCNC6)n5
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)cccc2NS(=O)(=O)c6ccccc6Cl
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)cccc2NS(=O)(=O)c6ccccc6Cl
Name:2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide
ChEMBL: CHEMBL3356009
ZINC: ZINC000261508838
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).

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