BioLiP

PDB

BioLiP

PDB CCD ID:

A1IG1

Number of entries in BioLiP:

Chemical formula:

C25 H26 F N7 O2 S2

InChI:

InChI=1S/C25H26FN7O2S2/c1-31(25-29-22(16-36-25)17-5-7-19(26)8-6-17)24-21(4-3-13-27)28-23-10-9-20(30-33(23)24)18-11-14-32(15-12-18)37(2,34)35/h5-10,16,18H,3-4,11-12,14-15H2,1-2H3

InChIKey:

SQKAFRWZJQNOTL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCC#N)C5CCN(CC5)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7	CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC#N)c4nc(cs4)c5ccc(cc5)F

Name:

3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propanenitrile;
3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile

ChEMBL:

CHEMBL5876085

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).