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BioLiP

PDB CCD ID: U6S
Number of entries in BioLiP: 2
Chemical formula: C22 H20 N6 O
InChI: InChI=1S/C22H20N6O/c29-22(27-19-13-23-10-8-17(19)16-4-2-1-3-5-16)18-9-11-26-28-20(14-25-21(18)28)24-12-15-6-7-15/h1-5,8-11,13-15,24H,6-7,12H2,(H,27,29)
InChIKey: UXFHOMCAQUWAHI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccncc2NC(=O)c3ccnn4c3ncc4NCC5CC5
CACTVS 3.385O=C(Nc1cnccc1c2ccccc2)c3ccnn4c(NCC5CC5)cnc34
ACDLabs 12.01O=C(Nc1cnccc1c1ccccc1)c1ccnn2c(cnc12)NCC1CC1
Name:(4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide
ChEMBL: CHEMBL5272860
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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