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: 1B5
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Cl N6 O
InChI: InChI=1S/C18H17ClN6O/c1-9(2)22-18(26)12-7-20-17-16(12)23-13(8-21-17)15-11-5-4-10(19)6-14(11)25(3)24-15/h4-9H,1-3H3,(H,20,21)(H,22,26)
InChIKey: QROQIIGDSDRLDZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(Cl)ccc34
OpenEye OEToolkits 1.7.6CC(C)NC(=O)c1c[nH]c2c1nc(cn2)c3c4ccc(cc4n(n3)C)Cl
ACDLabs 12.01O=C(NC(C)C)c2cnc1ncc(nc12)c4nn(c3cc(Cl)ccc34)C
Name:2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ChEMBL: CHEMBL2348852
ZINC: ZINC000095602191
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