BioLiP

PDB

BioLiP

PDB CCD ID:

5B3

Number of entries in BioLiP:

Chemical formula:

C17 H20 N4 O2 S

InChI:

InChI=1S/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20)

InChIKey:

KFJCXIOVAGJCKB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2ccc3c(c2)c(n[nH]3)N
CACTVS 3.341	CC(C)(C)N[S](=O)(=O)c1ccc(cc1)c2ccc3[nH]nc(N)c3c2
ACDLabs 10.04	O=S(=O)(NC(C)(C)C)c3ccc(c1cc2c(cc1)nnc2N)cc3

Name:

4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide

ChEMBL:

CHEMBL480411

DrugBank:

DB07162

ZINC:

ZINC000039187976

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).