BioLiP

PDB

BioLiP

PDB CCD ID:

EU4

Number of entries in BioLiP:

Chemical formula:

C26 H19 F3 N6

InChI:

InChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33)

InChIKey:

OFBWCZMTFNTSHE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5cccc(c5)C(F)(F)F)c(ncn2)N
ACDLabs 12.01	c34c(C#Cc2c1c(ncnc1N)n(C(C)C)n2)cccc3cc(nc4)c5cc(ccc5)C(F)(F)F
CACTVS 3.385	CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4cccc(c4)C(F)(F)F)c5c(N)ncnc15

Name:

1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChEMBL:

CHEMBL4247506

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).