BioLiP

PDB

BioLiP

PDB CCD ID:

K6K

Number of entries in BioLiP:

Chemical formula:

C26 H30 N10 O3

InChI:

InChI=1S/C26H30N10O3/c1-33(23-10-8-21-27-29-25(37-2)35(21)31-23)16-17-39-20-6-4-18(5-7-20)19-12-14-34(15-13-19)24-11-9-22-28-30-26(38-3)36(22)32-24/h4-11,19H,12-17H2,1-3H3

InChIKey:

LQHDIGAYVSAVRJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1nnc2ccc(nn12)N(C)CCOc3ccc(cc3)C4CCN(CC4)c5ccc6nnc(OC)n6n5
OpenEye OEToolkits 1.7.6	CN(CCOc1ccc(cc1)C2CCN(CC2)c3ccc4nnc(n4n3)OC)c5ccc6nnc(n6n5)OC

Name:

3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

ZINC:

ZINC000584905568

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).