BioLiP

PDB

BioLiP

PDB CCD ID:

KFK

Number of entries in BioLiP:

Chemical formula:

C25 H29 F2 N5 O

InChI:

InChI=1S/C25H29F2N5O/c1-15-18(16(2)31(5)28-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23-20(13-17)22(14-30(3)4)29-32(23)6/h7-10,13H,11-12,14H2,1-6H3

InChIKey:

SOXNKJCQBRQUMS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(c(n(n1)C)C)CCOc2c(ccc(c2F)F)c3ccc4c(c3)c(nn4C)CN(C)C
CACTVS 3.385	CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)c(F)c3OCCc4c(C)nn(C)c4C
ACDLabs 12.01	Fc1c(F)c(c(cc1)c3ccc2c(c(nn2C)CN(C)C)c3)OCCc4c(C)nn(C)c4C

Name:

1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

ChEMBL:

CHEMBL4445137

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).