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BioLiP

PDB CCD ID: P37
Number of entries in BioLiP: 1
Chemical formula: C24 H21 F2 N5 O2
InChI: InChI=1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)
InChIKey: WMEYCLAVMZKZCS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1NC2=CC(=O)N(c3c2cnn3c4ccc(cc4F)F)C)C(=O)NC5CC5
CACTVS 3.341CN1C(=O)C=C(Nc2cc(ccc2C)C(=O)NC3CC3)c4cnn(c5ccc(F)cc5F)c14
ACDLabs 10.04O=C(NC1CC1)c2cc(c(cc2)C)NC=4c3cnn(c3N(C(=O)C=4)C)c5ccc(F)cc5F
Name:N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide
ChEMBL: CHEMBL559401
DrugBank: DB08349
ZINC: ZINC000039273513
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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