BioLiP

PDB

BioLiP

PDB CCD ID:

2CU

Number of entries in BioLiP:

Chemical formula:

C19 H24 Cl N5 O3 S

InChI:

InChI=1S/C19H24ClN5O3S/c1-10-13-15(21)16(17(27)22-11-3-4-11)29-19(13)23-18(14(10)20)28-9-12(26)25-7-5-24(2)6-8-25/h11H,3-9,21H2,1-2H3,(H,22,27)

InChIKey:

TYTGOXSAAQWLPJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)C(=O)COc2nc3sc(C(=O)NC4CC4)c(N)c3c(C)c2Cl
OpenEye OEToolkits 1.7.6	Cc1c2c(c(sc2nc(c1Cl)OCC(=O)N3CCN(CC3)C)C(=O)NC4CC4)N
ACDLabs 12.01	Clc2c(c3c(nc2OCC(=O)N1CCN(C)CC1)sc(c3N)C(=O)NC4CC4)C

Name:

3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide;
LY2119620 positive allosteric modulator of M2/M4 receptor

ChEMBL:

CHEMBL4089376

ZINC:

ZINC000043129836

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).