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: KJV
Number of entries in BioLiP: 1
Chemical formula: C32 H33 N5 O3
InChI: InChI=1S/C32H33N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-9,11-16,19,21,26,38H,10,17-18,20H2,1-2H3,(H,35,39)(H,33,34,36)/t26-/m1/s1
InChIKey: KPTUKIAZZFDEOC-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5
CACTVS 3.370CN(C)CCCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4ccccc4)c23)c5ccccc5
CACTVS 3.370CN(C)CCCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5
ACDLabs 12.01O=C(Nc5cccc(c1c3c(ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5)CCCN(C)C
Name:4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide
ChEMBL: CHEMBL2347960
ZINC: ZINC000095602148
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