BioLiP

PDB

BioLiP

PDB CCD ID:

VZJ

Number of entries in BioLiP:

Chemical formula:

C21 H21 N7 O3

InChI:

InChI=1S/C21H21N7O3/c1-22-21(30)17-15(11-16(27-28-17)26-20(29)12-7-8-12)25-14-6-3-5-13(18(14)31-2)19-23-9-4-10-24-19/h3-6,9-12H,7-8H2,1-2H3,(H,22,30)(H2,25,26,27,29)

InChIKey:

XPHMHCUYKWFASJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ncccn4
ACDLabs 12.01	COc3c(Nc2c(nnc(NC(C1CC1)=O)c2)C(NC)=O)cccc3c4ncccn4
CACTVS 3.385	CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c3OC)c4ncccn4

Name:

6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide

ChEMBL:

CHEMBL4804058

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).