BioLiP

PDB

BioLiP

PDB CCD ID:

4ZS

Number of entries in BioLiP:

Chemical formula:

C26 H30 F N7 O2 S

InChI:

InChI=1S/C26H30FN7O2S/c1-16-14-34-23(12-19(16)15-33(2)3)31-24(18-7-8-20(27)22(11-18)32-37(4,35)36)25(34)21-9-10-28-26(30-21)29-13-17-5-6-17/h7-12,14,17,32H,5-6,13,15H2,1-4H3,(H,28,29,30)

InChIKey:

LDISLUXUWYPJIZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1cn2c(cc1CN(C)C)nc(c2c3ccnc(n3)NCC4CC4)c5ccc(c(c5)NS(=O)(=O)C)F
ACDLabs 12.01	c4(c2n1c(cc(c(c1)C)CN(C)C)nc2c3cc(c(cc3)F)NS(=O)(=O)C)nc(ncc4)NCC5CC5
CACTVS 3.385	CN(C)Cc1cc2nc(c3ccc(F)c(N[S](C)(=O)=O)c3)c(n2cc1C)c4ccnc(NCC5CC5)n4

Name:

N-[5-(3-{2-[(cyclopropylmethyl)amino]pyrimidin-4-yl}-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl)-2-fluorophenyl]methanesulfonamide

ChEMBL:

CHEMBL4167748

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).