BDBM50339905 5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE::5'-O-[N-(L-cysteinyl)sulfamoyl]adenosine::CHEMBL1163074::CysSA

SMILES: N[C@@H](CS)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12

InChI Key: InChIKey=FTSDEWPMACCNGN-YTMOPEAISA-N

Data: 1 KI  2 IC50  1 Kd

PDB links: 4 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50339905   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Yersiniabactin biosynthetic protein (Yersinia pestis)	BDBM50339905 (5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE | 5'-O-[...) Show SMILES N[C@@H](CS)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Graduate School of Medical Sciences Curated by ChEMBL					Assay Description Inhibition of recombinant Yersinia pestis C-terminal His6-tagged HMWP2 cysteine adenylation domain (1 to 1491 residues) expressed in Escherichia coli...				Bioorg Med Chem Lett 26: 5340-5345 (2016) Article DOI: 10.1016/j.bmcl.2016.09.027 BindingDB Entry DOI: 10.7270/Q2CZ394B
					More data for this Ligand-Target Pair
Yersiniabactin biosynthetic protein (Yersinia pestis)	BDBM50339905 (5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE | 5'-O-[...) Show SMILES N[C@@H](CS)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Graduate School of Medical Sciences Curated by ChEMBL					Assay Description Inhibition of recombinant Yersinia pestis C-terminal His6-tagged HMWP2 cysteine adenylation domain (1 to 1491 residues) expressed in Escherichia coli...				Bioorg Med Chem Lett 26: 5340-5345 (2016) Article DOI: 10.1016/j.bmcl.2016.09.027 BindingDB Entry DOI: 10.7270/Q2CZ394B
					More data for this Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase (Mycobacterium tuberculosis)	BDBM50339905 (5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE | 5'-O-[...) Show SMILES N[C@@H](CS)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant MBP-tagged MshC assessed as formation of fluorescently labeled Cys-GlcN-Ins by HPLC				Bioorg Med Chem Lett 21: 2480-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.042 BindingDB Entry DOI: 10.7270/Q26Q1XKW
					More data for this Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase (Mycobacterium tuberculosis)	BDBM50339905 (5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE | 5'-O-[...) Show SMILES N[C@@H](CS)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	48.5	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis recombinant MBP-tagged MshC by isothermal titration calorimetry assay				Bioorg Med Chem Lett 21: 2480-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.042 BindingDB Entry DOI: 10.7270/Q26Q1XKW
					More data for this Ligand-Target Pair