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BioLiP Library

PDB CCD ID: 7HR
Number of entries in BioLiP: 1
Chemical formula: C29 H37 F N6 O2 S2
InChI: InChI=1S/C29H37FN6O2S2/c1-5-25-28(34(4)29-32-26(20-39-29)22-7-10-24(30)11-8-22)36-19-23(9-12-27(36)31-25)21-13-16-35(17-14-21)40(37,38)18-6-15-33(2)3/h7-12,19-21H,5-6,13-18H2,1-4H3
InChIKey: UBTDMKAOXXTVRQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1nc2ccc(cn2c1N(C)c3scc(n3)c4ccc(F)cc4)C5CCN(CC5)[S](=O)(=O)CCCN(C)C
OpenEye OEToolkits 2.0.6CCc1c(n2cc(ccc2n1)C3CCN(CC3)S(=O)(=O)CCCN(C)C)N(C)c4nc(cs4)c5ccc(cc5)F
Name:~{N}-[6-[1-[3-(dimethylamino)propylsulfonyl]piperidin-4-yl]-2-ethyl-imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-~{N}-methyl-1,3-thiazol-2-amine
ChEMBL: CHEMBL4081493
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)(download the PDF file).
  • 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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