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BioLiP

PDB CCD ID: W8V
Number of entries in BioLiP: 2
Chemical formula: C26 H24 N4 O3
InChI: InChI=1S/C26H24N4O3/c1-16-7-3-6-10-20(16)21-13-24(29(2)28-21)27-22-11-19(31)12-23(32)25(22)26(33)30-14-17-8-4-5-9-18(17)15-30/h3-13,27,31-32H,14-15H2,1-2H3
InChIKey: XDFDFUJTCOCLHM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccccc1c2cc(n(n2)C)Nc3cc(cc(c3C(=O)N4Cc5ccccc5C4)O)O
ACDLabs 12.01c3(O)cc(c(C(=O)N1Cc2c(C1)cccc2)c(c3)Nc5cc(c4c(cccc4)C)nn5C)O
CACTVS 3.385Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4ccccc4C3)c5ccccc5C
Name:(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone
ChEMBL: CHEMBL4470402
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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