BioLiP

PDB

BioLiP

PDB CCD ID:

AWX

Number of entries in BioLiP:

Chemical formula:

C25 H22 N6 O3

InChI:

InChI=1S/C25H22N6O3/c1-4-19(32)27-12-15-6-8-16(9-7-15)31-22(20-21(30-31)25(33)29-28-24(20)26)23-14(3)17-11-13(2)5-10-18(17)34-23/h4-11H,1,12H2,2-3H3,(H2,26,28)(H,27,32)(H,29,33)

InChIKey:

GXIHBWCRCZNSHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(CNC(=O)C=C)cc5
OpenEye OEToolkits 2.0.6	Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)CNC(=O)C=C)C(=O)NN=C4N)C
ACDLabs 12.01	C=[C@H]C(=O)NCc1ccc(cc1)n4c(c2oc3c(c2C)cc(C)cc3)c5c(n4)C(NN=C5N)=O

Name:

N-({4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}methyl)prop-2-enamide

ChEMBL:

CHEMBL4541330

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).