BioLiP

PDB

BioLiP

PDB CCD ID:

JNK

Number of entries in BioLiP:

Chemical formula:

C24 H25 F N4 O2

InChI:

InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21-

InChIKey:

ACGBFWCBVIXTPZ-OQIWPSSASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COC1CCC(CC1)C(=O)Nc2cc(ccn2)c3ccnc(c3)Nc4ccc(cc4)F
CACTVS 3.341	CO[CH]1CC[CH](CC1)C(=O)Nc2cc(ccn2)c3ccnc(Nc4ccc(F)cc4)c3
CACTVS 3.341	CO[C@H]1CC[C@@H](CC1)C(=O)Nc2cc(ccn2)c3ccnc(Nc4ccc(F)cc4)c3
ACDLabs 10.04	O=C(Nc3nccc(c2ccnc(Nc1ccc(F)cc1)c2)c3)C4CCC(OC)CC4

Name:

N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE;
4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO-PHENYLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE

ChEMBL:

CHEMBL203631

DrugBank:

DB08025

ZINC:

ZINC000100062075

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).