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: 2P5
Number of entries in BioLiP: 2
Chemical formula: C34 H35 N7 O3
InChI: InChI=1S/C34H35N7O3/c1-21-26(6-5-7-27(21)38-32(42)22-8-12-24(13-9-22)34(2,3)4)29-39-30-28(35-20-36-30)31(40-29)37-25-14-10-23(11-15-25)33(43)41-16-18-44-19-17-41/h5-15,20H,16-19H2,1-4H3,(H,38,42)(H2,35,36,37,39,40)
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)c6[nH]cnc6n3
ACDLabs 12.01O=C(c5ccc(Nc2nc(nc1ncnc12)c4cccc(NC(=O)c3ccc(cc3)C(C)(C)C)c4C)cc5)N6CCOCC6
OpenEye OEToolkits 1.7.6Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc4c(c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6)[nH]cn4
Name:4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide
ChEMBL: CHEMBL3263640
ZINC: ZINC000098208229
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)(download the PDF file).
  • 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).

    • zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417