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BioLiP

PDB CCD ID: P48
Number of entries in BioLiP: 4
Chemical formula: C25 H32 N8 O
InChI: InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
InChIKey: RXZMYLDMFYNEIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CNC(=O)c1nn(C)c2c3nc(Nc4ccc(cc4)N5CCN(C)CC5)ncc3CC(C)(C)c12
ACDLabs 10.04O=C(NC)c3nn(c2c1nc(ncc1CC(c23)(C)C)Nc4ccc(cc4)N5CCN(C)CC5)C
OpenEye OEToolkits 1.6.1CC1(Cc2cnc(nc2-c3c1c(nn3C)C(=O)NC)Nc4ccc(cc4)N5CCN(CC5)C)C
Name:N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
ChEMBL: CHEMBL564829
DrugBank: DB16232
ZINC: ZINC000053119602
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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