BioLiP

PDB

BioLiP

PDB CCD ID:

9K2

Number of entries in BioLiP:

Chemical formula:

C17 H18 F N3

InChI:

InChI=1S/C17H18FN3/c1-11-8-13(18)5-6-14(11)12-4-7-16-15(9-12)17(20-19-16)10-21(2)3/h4-9H,10H2,1-3H3,(H,19,20)

InChIKey:

DBUAKDPVYBEAFM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1c2ccc3c(c2)c(n[nH]3)CN(C)C)F
CACTVS 3.385	CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)cc3C

Name:

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

ChEMBL:

CHEMBL4591961

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).