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BioLiP

PDB CCD ID: C2V
Number of entries in BioLiP: 2
Chemical formula: C21 H21 N5 O S
InChI: InChI=1S/C21H21N5OS/c1-25(2)11-10-22-21(27)16-6-3-5-15(13-16)18-14-23-20-9-8-17(24-26(18)20)19-7-4-12-28-19/h3-9,12-14H,10-11H2,1-2H3,(H,22,27)
InChIKey: WWJQERVKTFKCOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)CCNC(=O)c1cccc(c1)c2cnc3n2nc(cc3)c4cccs4
CACTVS 3.385CN(C)CCNC(=O)c1cccc(c1)c2cnc3ccc(nn23)c4sccc4
ACDLabs 12.01c2c(nn3c(c1cccc(C(=O)NCCN(C)C)c1)cnc3c2)c4sccc4
Name:N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide
ChEMBL: CHEMBL4215541
ZINC: ZINC000082082823
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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