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BioLiP

PDB CCD ID: MWL
Number of entries in BioLiP: 2
Chemical formula: C23 H21 N7
InChI: InChI=1S/C23H21N7/c1-2-5-19(6-3-1)22-20(18-7-11-24-12-8-18)17-21(27-28-22)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2
InChIKey: OAXXZZBGZDNSGE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C1CN(CCN1c2cc(c3ccncc3)c(nn2)c4ccccc4)c5ncccn5
ACDLabs 12.01n1cccnc1N5CCN(c4nnc(c2ccccc2)c(c3ccncc3)c4)CC5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c(cc(nn2)N3CCN(CC3)c4ncccn4)c5ccncc5
Name:3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
ChEMBL: CHEMBL4632881
ZINC: ZINC000043197356
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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