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 ●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: 0U5
Number of entries in BioLiP: 1
Chemical formula: C31 H36 N6 O3
InChI: InChI=1S/C31H36N6O3/c1-6-9-25-24(30(32)36-31(33)35-25)16-20-15-21(29(40-5)27(17-20)39-4)12-13-28(38)37-26(14-19(2)3)23-11-8-7-10-22(23)18-34-37/h7-8,10-15,17-18,26H,6,9,16H2,1-5H3,(H4,32,33,35,36)/b13-12+/t26-/m0/s1
InChIKey: FJDNNCPVIFOVAR-JYSHFMIGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)C=CC(=O)N3C(c4ccccc4C=N3)C=C(C)C
CACTVS 3.370CCCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(C=CC(=O)N3N=Cc4ccccc4[CH]3C=C(C)C)c2
CACTVS 3.370CCCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C=C(C)C)c2
OpenEye OEToolkits 1.7.6CCCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)/C=C/C(=O)N3C(c4ccccc4C=N3)C=C(C)C
ACDLabs 12.01O=C(\C=C\c1cc(cc(OC)c1OC)Cc2c(nc(nc2N)N)CCC)N4N=Cc3ccccc3C4\C=C(/C)C
Name:(2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one
ZINC: ZINC000098207869
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