BioLiP

PDB

BioLiP

PDB CCD ID:

9J0

Number of entries in BioLiP:

Chemical formula:

C24 H24 N8 O

InChI:

InChI=1S/C24H24N8O/c1-14(2)22-21-20(31-12-18(27-13-31)17-10-28-30(4)11-17)7-8-26-24(21)32(29-22)19-6-5-16(23(25)33)9-15(19)3/h5-14H,1-4H3,(H2,25,33)

InChIKey:

JZYLVXOKNXFKFF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N)c1cc(C)c(cc1)n2nc(C(C)C)c3c2nccc3n4cnc(c4)c5cnn(c5)C
CACTVS 3.385	CC(C)c1nn(c2ccc(cc2C)C(N)=O)c3nccc(n4cnc(c4)c5cnn(C)c5)c13
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1n2c3c(c(ccn3)n4cc(nc4)c5cnn(c5)C)c(n2)C(C)C)C(=O)N

Name:

3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide

ChEMBL:

CHEMBL3661113

ZINC:

ZINC000169703508

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).