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: 4KG
Number of entries in BioLiP: 2
Chemical formula: C25 H23 N3 O2
InChI: InChI=1S/C25H23N3O2/c26-25-27-22-15-19(17-7-3-1-4-8-17)11-13-21(22)24(29)28(25)16-20-12-14-23(30-20)18-9-5-2-6-10-18/h1-11,13,15,20,23H,12,14,16H2,(H2,26,27)/t20-,23+/m1/s1
InChIKey: ZFQQCJCOZGMLDR-OFNKIYASSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(cccc1)C2OC(CC2)CN3C(N)=Nc4cc(ccc4C3=O)c5ccccc5
CACTVS 3.385NC1=Nc2cc(ccc2C(=O)N1C[CH]3CC[CH](O3)c4ccccc4)c5ccccc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc3c(c2)N=C(N(C3=O)CC4CCC(O4)c5ccccc5)N
CACTVS 3.385NC1=Nc2cc(ccc2C(=O)N1C[C@H]3CC[C@H](O3)c4ccccc4)c5ccccc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc3c(c2)N=C(N(C3=O)C[C@H]4CC[C@H](O4)c5ccccc5)N
Name:2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one
ChEMBL: CHEMBL3763404
ZINC: ZINC000263621335
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