BioLiP

PDB

BioLiP

PDB CCD ID:

5W9

Number of entries in BioLiP:

Chemical formula:

C22 H27 Cl N6 O5 S

InChI:

InChI=1S/C22H27ClN6O5S/c1-14-21(29-22(26-14)17(13-20(23)27-29)25-7-6-24-15(2)30)16-4-5-18(33-3)19(12-16)35(31,32)28-8-10-34-11-9-28/h4-5,12-13,25H,6-11H2,1-3H3,(H,24,30)

InChIKey:

YJBQUXYOUNYKNC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1[S](=O)(=O)N2CCOCC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C
OpenEye OEToolkits 2.0.4	Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)N4CCOCC4)OC

Name:

~{N}-[2-[[6-chloranyl-3-(4-methoxy-3-morpholin-4-ylsulfonyl-phenyl)-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide

ChEMBL:

CHEMBL3923414

ZINC:

ZINC000584905334

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).