BioLiP

PDB

BioLiP

PDB CCD ID:

G3Z

Number of entries in BioLiP:

Chemical formula:

C22 H20 N6 O

InChI:

InChI=1S/C22H20N6O/c1-2-25-22(29)28-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)27-16-4-3-9-24-13-16/h3-14,27H,2H2,1H3,(H2,25,26,28,29)

InChIKey:

PUJSFHKEPIXRAF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCNC(=O)Nc1cc2c(ccc(c2cn1)Nc3cccnc3)c4ccncc4
CACTVS 3.385	CCNC(=O)Nc1cc2c(ccc(Nc3cccnc3)c2cn1)c4ccncc4

Name:

1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea

ChEMBL:

CHEMBL4074808

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).