BioLiP

PDB

BioLiP

PDB CCD ID:

4L5

Number of entries in BioLiP:

Chemical formula:

C17 H19 N5 O2

InChI:

InChI=1S/C17H19N5O2/c1-10(2)20-15-6-7-16-19-9-13(22(16)21-15)11-4-5-12(17(18)23)14(8-11)24-3/h4-10H,1-3H3,(H2,18,23)(H,20,21)

InChIKey:

IBZJJCFFBCEGPS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(ccc(C(N)=O)c(c1)OC)c3n2c(ccc(n2)NC(C)C)nc3
CACTVS 3.385	COc1cc(ccc1C(N)=O)c2cnc3ccc(NC(C)C)nn23
OpenEye OEToolkits 1.9.2	CC(C)Nc1ccc2ncc(n2n1)c3ccc(c(c3)OC)C(=O)N

Name:

2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

ChEMBL:

CHEMBL4554474

ZINC:

ZINC000263620544

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).