BioLiP

PDB

BioLiP

PDB CCD ID:

EJE

Number of entries in BioLiP:

Chemical formula:

C22 H21 F N4

InChI:

InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3

InChIKey:

WOAOENGFAAUUGT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)cc(CN)cc4C
OpenEye OEToolkits 2.0.6	Cc1cc(cc(c1c2c(n(cn2)C)c3ccnc4c3ccc(c4)F)C)CN

Name:

[4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine

ChEMBL:

CHEMBL4778517

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).