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BioLiP

PDB CCD ID: K9Y
Number of entries in BioLiP: 1
Chemical formula: C26 H27 N9 O
InChI: InChI=1S/C26H27N9O/c1-16-5-9-19(10-6-16)35-21(13-20(33-35)26(2,3)4)32-25(36)31-17-7-11-18(12-8-17)34-15-30-22-23(27)28-14-29-24(22)34/h5-15H,1-4H3,(H2,27,28,29)(H2,31,32,36)
InChIKey: INQBVHWEOAKYED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)n4cnc5c(N)ncnc45)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)n4cnc5c4ncnc5N
ACDLabs 12.01O=C(Nc3ccc(n1c2ncnc(N)c2nc1)cc3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C
Name:1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
ChEMBL: CHEMBL2425144
ZINC: ZINC000034783328
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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