BioLiP

PDB

BioLiP

PDB CCD ID:

MK2

Number of entries in BioLiP:

Chemical formula:

C19 H14 N6 O

InChI:

InChI=1S/C19H14N6O/c20-19-21-6-5-17(24-19)23-13-7-12-10-22-25-18(12)14(9-13)16-8-11-3-1-2-4-15(11)26-16/h1-10H,(H,22,25)(H3,20,21,23,24)

InChIKey:

IQDDLNJTLVXFQA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	n1ccc(nc1N)Nc4cc(c3oc2ccccc2c3)c5c(c4)cnn5
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)Nc5ccnc(n5)N
CACTVS 3.352	Nc1nccc(Nc2cc3cn[nH]c3c(c2)c4oc5ccccc5c4)n1

Name:

N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;
N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine

ChEMBL:

CHEMBL590110

ZINC:

ZINC000044460337

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).