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: L80
Number of entries in BioLiP: 1
Chemical formula: C23 H23 Cl2 F3 N6 O2
InChI: InChI=1S/C23H23Cl2F3N6O2/c24-14-3-11-6-29-22(32-17-7-30-34(21(17)25)20-5-23(20,27)28)31-16(11)4-13(14)12-1-2-33(8-15(12)26)18-9-36-10-19(18)35/h3-4,6-7,12,15,18-20,35H,1-2,5,8-10H2,(H,29,31,32)/t12-,15+,18+,19-,20+/m0/s1
InChIKey: JCYBYWFFRFKLHB-FYTJDIJESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC1COCC1N1CC(F)C(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl
OpenEye OEToolkits 2.0.7c1c2cnc(nc2cc(c1Cl)[C@@H]3CCN(C[C@H]3F)[C@@H]4COC[C@@H]4O)Nc5cnn(c5Cl)[C@@H]6CC6(F)F
CACTVS 3.385O[C@H]1COC[C@H]1N2CC[C@H]([C@H](F)C2)c3cc4nc(Nc5cnn([C@@H]6CC6(F)F)c5Cl)ncc4cc3Cl
OpenEye OEToolkits 2.0.7c1c2cnc(nc2cc(c1Cl)C3CCN(CC3F)C4COCC4O)Nc5cnn(c5Cl)C6CC6(F)F
CACTVS 3.385O[CH]1COC[CH]1N2CC[CH]([CH](F)C2)c3cc4nc(Nc5cnn([CH]6CC6(F)F)c5Cl)ncc4cc3Cl
Name:(3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol
ChEMBL: CHEMBL5076397
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