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BioLiP

PDB CCD ID: 1AU
Number of entries in BioLiP: 3
Chemical formula: C24 H25 N5 O
InChI: InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)
InChIKey: HJWMLCDGRWWLAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3cccc4c3cccc4
ACDLabs 10.04O=C(Nc2c1ccccc1ccc2)Nc4cc(nn4c3cc(ccc3)N)C(C)(C)C
CACTVS 3.341CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)c4cccc(N)c4
Name:1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea;
1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-naphthalen-1-yl-urea
ChEMBL: CHEMBL522387
DrugBank: DB06882
ZINC: ZINC000039715801
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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