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BioLiP

PDB CCD ID: KZP
Number of entries in BioLiP: 2
Chemical formula: C25 H20 Cl N7
InChI: InChI=1S/C25H20ClN7/c1-3-33-25-22(23(27)29-14-30-25)21(32-33)11-10-18-15(2)4-9-20-19(18)12-13-28-24(20)31-17-7-5-16(26)6-8-17/h4-9,12-14H,3H2,1-2H3,(H,28,31)(H2,27,29,30)
InChIKey: AZFFXPMHTGBCGM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCn1c2c(c(n1)C#Cc3c(ccc4c3ccnc4Nc5ccc(cc5)Cl)C)c(ncn2)N
ACDLabs 12.01c2cnc(Nc1ccc(Cl)cc1)c5c2c(C#Cc4c3c(N)ncnc3n(CC)n4)c(cc5)C
CACTVS 3.385CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c5c(N)ncnc15
Name:5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine
ChEMBL: CHEMBL4593051
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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