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BioLiP

PDB CCD ID: P66
Number of entries in BioLiP: 1
Chemical formula: C21 H15 Cl F2 N6 O
InChI: InChI=1S/C21H15ClF2N6O/c22-14-7-4-11(21(31)27-12-5-6-12)8-17(14)28-20-13-9-26-30(18(13)10-25-29-20)19-15(23)2-1-3-16(19)24/h1-4,7-10,12H,5-6H2,(H,27,31)(H,28,29)
InChIKey: ZWVCUFJZBBAOFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Fc1cccc(F)c1n2ncc3c(Nc4cc(ccc4Cl)C(=O)NC5CC5)nncc23
ACDLabs 11.02O=C(NC1CC1)c2cc(c(Cl)cc2)Nc3nncc4c3cnn4c5c(F)cccc5F
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)F)n2c3cnnc(c3cn2)Nc4cc(ccc4Cl)C(=O)NC5CC5)F
Name:4-chloro-N-cyclopropyl-3-{[1-(2,6-difluorophenyl)-1H-pyrazolo[3,4-d]pyridazin-4-yl]amino}benzamide
ChEMBL: CHEMBL1082158
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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