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BioLiP

PDB CCD ID: WFD
Number of entries in BioLiP: 2
Chemical formula: C27 H34 N8 O
InChI: InChI=1S/C27H34N8O/c1-4-26(36)35-11-9-21(10-12-35)20-5-7-22(8-6-20)27-29-23(28-24-17-19(2)31-32-24)18-25(30-27)34-15-13-33(3)14-16-34/h4-8,17-18,21H,1,9-16H2,2-3H3,(H2,28,29,30,31,32)
InChIKey: GPGFFJPUFNKAFY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(n2)c4ccc(cc4)C5CCN(CC5)C(=O)C=C
OpenEye OEToolkits 2.0.7Cc1cc([nH]n1)Nc2cc(nc(n2)c3ccc(cc3)C4CCN(CC4)C(=O)C=C)N5CCN(CC5)C
ACDLabs 12.01CN1CCN(CC1)c2nc(nc(c2)Nc3cc(C)nn3)c4ccc(cc4)C5CCN(CC5)C(/C=C)=O
Name:1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one
ChEMBL: CHEMBL4783926
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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