BioLiP

PDB

BioLiP

PDB CCD ID:

SX7

Number of entries in BioLiP:

Chemical formula:

C21 H22 N6 O

InChI:

InChI=1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)

InChIKey:

INAGORZAOFUKOZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCn1nccc1c2c[nH]c3ncc(cc23)c4ccc(N)c(c4)C(=O)N(C)C
OpenEye OEToolkits 1.5.0	CCn1c(ccn1)c2c[nH]c3c2cc(cn3)c4ccc(c(c4)C(=O)N(C)C)N
ACDLabs 10.04	O=C(N(C)C)c4cc(c1cc2c(nc1)ncc2c3ccnn3CC)ccc4N

Name:

2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;
2-Amino-5-[3-(2-ethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide

DrugBank:

DB08583

ZINC:

ZINC000044459878

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).