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BioLiP

PDB CCD ID: 0KF
Number of entries in BioLiP: 1
Chemical formula: C22 H21 N7 O3
InChI: InChI=1S/C22H21N7O3/c1-13-10-17(28(2)26-13)22(31)23-15-4-3-5-16(11-15)32-20-9-8-19-24-18(12-29(19)27-20)25-21(30)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,23,31)(H,25,30)
InChIKey: IFFBOVLYGJAFKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2
ACDLabs 12.01O=C(c1cc(nn1C)C)Nc5cccc(Oc2nn3cc(nc3cc2)NC(=O)C4CC4)c5
OpenEye OEToolkits 1.7.6Cc1cc(n(n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC(=O)C5CC5
Name:N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
ChEMBL: CHEMBL2348996
ZINC: ZINC000095479479
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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