BioLiP

PDB

BioLiP

PDB CCD ID:

AQY

Number of entries in BioLiP:

Chemical formula:

C25 H19 F N6 O2

InChI:

InChI=1S/C25H19FN6O2/c1-15-12-17(5-6-20(15)26)23-24(32-22(30-23)4-3-9-28-32)18-7-10-27-21(14-18)29-25(33)19-8-11-31(34)16(2)13-19/h3-14H,1-2H3,(H,27,29,33)

InChIKey:

RNPHICWBCUQEML-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1F)c2c(n3c(n2)cccn3)c4ccnc(c4)NC(=O)c5cc[n+](c(c5)C)[O-]
CACTVS 3.385	Cc1cc(ccc1F)c2nc3cccnn3c2c4ccnc(NC(=O)c5cc[n+]([O-])c(C)c5)c4
ACDLabs 12.01	c1(ccc(F)c(C)c1)c4c(c3cc(NC(c2cc([n+](cc2)[O-])C)=O)ncc3)n5c(n4)cccn5

Name:

N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide

ChEMBL:

CHEMBL4224940

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).