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: LGX
Number of entries in BioLiP: 1
Chemical formula: C22 H21 F N8 O
InChI: InChI=1S/C22H21FN8O/c23-18-8-7-14(12-24-18)22(32)30-9-1-3-16(30)21-26-20(17-4-2-10-31(17)29-21)25-19-11-15(27-28-19)13-5-6-13/h2,4,7-8,10-13,16H,1,3,5-6,9H2,(H2,25,26,27,28,29)/t16-/m1/s1
InChIKey: XXGADWBTSMHVDF-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(nc(nn2c1)[C@H]3CCCN3C(=O)c4ccc(nc4)F)Nc5cc([nH]n5)C6CC6
CACTVS 3.370Fc1ccc(cn1)C(=O)N2CCC[CH]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6)n3
ACDLabs 12.01Fc1ncc(cc1)C(=O)N6CCCC6c4nc(Nc2nnc(c2)C3CC3)c5cccn5n4
CACTVS 3.370Fc1ccc(cn1)C(=O)N2CCC[C@@H]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6)n3
OpenEye OEToolkits 1.7.0c1cc2c(nc(nn2c1)C3CCCN3C(=O)c4ccc(nc4)F)Nc5cc([nH]n5)C6CC6
Name:N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2R)-1-[(6-fluoropyridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
ChEMBL: CHEMBL1222711
ZINC: ZINC000058592424
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