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BioLiP

PDB CCD ID: RW4
Number of entries in BioLiP: 1
Chemical formula: C27 H26 N10 S
InChI: InChI=1S/C27H26N10S/c1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31)
InChIKey: UNSGOTITAWKECZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47
OpenEye OEToolkits 1.6.1CN1CCN(CC1)c2c(cc3ccccc3n2)Cn4c5c(c(n4)c6ccc7c(c6)sc(n7)N)c(ncn5)N
ACDLabs 10.04n1c2ccc(cc2sc1N)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc6N5CCN(C)CC5
Name:3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL1213118
ZINC: ZINC000058548488
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).

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