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BioLiP

PDB CCD ID: 8LY
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Cl F N6
InChI: InChI=1S/C23H22ClFN6/c24-16-1-2-19(25)18(11-16)21-12-17(5-9-27-21)29-20-6-10-28-22-14-31(30-23(20)22)13-15-3-7-26-8-4-15/h1-2,5-6,9-12,14-15,26H,3-4,7-8,13H2,(H,27,29)
InChIKey: QZJHLQYMHQMSIQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c5c(Cl)cc(c4cc(Nc1c3c(ncc1)cn(CC2CCNCC2)n3)ccn4)c(F)c5
CACTVS 3.385Fc1ccc(Cl)cc1c2cc(Nc3ccnc4cn(CC5CCNCC5)nc34)ccn2
OpenEye OEToolkits 2.0.6c1cc(c(cc1Cl)c2cc(ccn2)Nc3ccnc4c3nn(c4)CC5CCNCC5)F
Name:N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine
ChEMBL: CHEMBL4096361
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).

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