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: 5I1
Number of entries in BioLiP: 4
Chemical formula: C30 H34 Cl N7 O2
InChI: InChI=1S/C30H34ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,8-9,11-14,17-18,22,32H,5-7,10,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/t22-/m1/s1
InChIKey: ZVKCKFIOVYZRHX-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[C@H](C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl
CACTVS 3.385CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45
CACTVS 3.385CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCCC(C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl
Name:N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide
ZINC: ZINC000584905065
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