BioLiP

PDB

BioLiP

PDB CCD ID:

A1H5G

Number of entries in BioLiP:

Chemical formula:

C22 H26 N4 O3 S

InChI:

InChI=1S/C22H26N4O3S/c1-14(2)13-30(28,29)23-12-15-4-3-5-17(10-15)18-8-9-19-20(11-18)25-26-21(19)24-22(27)16-6-7-16/h3-5,8-11,14,16,23H,6-7,12-13H2,1-2H3,(H2,24,25,26,27)

InChIKey:

IIKPYJZUOZRTIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CS(=O)(=O)NCc1cccc(c1)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4
CACTVS 3.385	CC(C)C[S](=O)(=O)NCc1cccc(c1)c2ccc3c([nH]nc3NC(=O)C4CC4)c2

Name:

~{N}-[6-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]-1~{H}-indazol-3-yl]cyclopropanecarboxamide

ChEMBL:

CHEMBL4522276

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).