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BioLiP

PDB CCD ID: BK6
Number of entries in BioLiP: 1
Chemical formula: C22 H24 N6 O
InChI: InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
InChIKey: MBHHJCMRPHUOAD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N
CACTVS 3.370COc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3ccc(OC)cc3cc4)CC5CCNCC5)N
Name:3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
RM-1-130
ChEMBL: CHEMBL2030553
ZINC: ZINC000084668816
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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