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: B90
Number of entries in BioLiP: 2
Chemical formula: C23 H22 N7 O P
InChI: InChI=1S/C23H22N7OP/c1-15-4-9-20-19(12-27-29-20)18(15)10-11-30-14-26-21-22(24-13-25-23(21)30)28-16-5-7-17(8-6-16)32(2,3)31/h4-14H,1-3H3,(H,27,29)(H,24,25,28)/b11-10+
InChIKey: UNPSONVHRMUXFE-ZHACJKMWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc2c(c1C=Cn3cnc4c3ncnc4Nc5ccc(cc5)P(=O)(C)C)cn[nH]2
OpenEye OEToolkits 1.7.0Cc1ccc2c(c1/C=C/n3cnc4c3ncnc4Nc5ccc(cc5)P(=O)(C)C)cn[nH]2
CACTVS 3.352Cc1ccc2[nH]ncc2c1\C=C\n3cnc4c(Nc5ccc(cc5)[P](C)(C)=O)ncnc34
ACDLabs 11.02O=P(c1ccc(cc1)Nc5ncnc2c5ncn2\C=C\c3c(ccc4c3cnn4)C)(C)C
CACTVS 3.352Cc1ccc2[nH]ncc2c1C=Cn3cnc4c(Nc5ccc(cc5)[P](C)(C)=O)ncnc34
Name:N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine
ChEMBL: CHEMBL510893
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