BDBM50273580 CHEMBL503116::N-[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzene)amido]oxan-2-yl]sulfanyl}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide

SMILES: COc1cccc(c1)C(=O)N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3cccc(OC)c3)[C@H]2O)[C@@H]1O

InChI Key: InChIKey=QBKIEMZLDPHISU-CWKIZLMASA-N

Data: 5 Kd

PDB links: 1 PDB ID matches 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 5 hits for monomerid = 50273580   

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
Galectin-3 (Homo sapiens (Human))	BDBM50273580 (CHEMBL503116 | N-[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5...) Show SMILES COc1cccc(c1)C(=O)N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3cccc(OC)c3)[C@H]2O)[C@@H]1O |r| Show InChI InChI=1S/C28H36N2O12S/c1-39-15-7-3-5-13(9-15)25(37)29-19-21(33)17(11-31)41-27(23(19)35)43-28-24(36)20(22(34)18(12-32)42-28)30-26(38)14-6-4-8-16(10-14)40-2/h3-10,17-24,27-28,31-36H,11-12H2,1-2H3,(H,29,37)(H,30,38)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a
Lund University Curated by ChEMBL					Assay Description Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay				J Med Chem 51: 8109-14 (2008) Article DOI: 10.1021/jm801077j BindingDB Entry DOI: 10.7270/Q29W0GDJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Galectin-1 (Homo sapiens (Human))	BDBM50273580 (CHEMBL503116 | N-[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5...) Show SMILES COc1cccc(c1)C(=O)N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3cccc(OC)c3)[C@H]2O)[C@@H]1O |r| Show InChI InChI=1S/C28H36N2O12S/c1-39-15-7-3-5-13(9-15)25(37)29-19-21(33)17(11-31)41-27(23(19)35)43-28-24(36)20(22(34)18(12-32)42-28)30-26(38)14-6-4-8-16(10-14)40-2/h3-10,17-24,27-28,31-36H,11-12H2,1-2H3,(H,29,37)(H,30,38)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a
Lund University Curated by ChEMBL					Assay Description Binding affinity to galectin 1 at 0 degC by fluorescence polarization assay				J Med Chem 51: 8109-14 (2008) Article DOI: 10.1021/jm801077j BindingDB Entry DOI: 10.7270/Q29W0GDJ
					More data for this Ligand-Target Pair
Galectin-7 (Homo sapiens (Human))	BDBM50273580 (CHEMBL503116 | N-[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5...) Show SMILES COc1cccc(c1)C(=O)N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3cccc(OC)c3)[C@H]2O)[C@@H]1O |r| Show InChI InChI=1S/C28H36N2O12S/c1-39-15-7-3-5-13(9-15)25(37)29-19-21(33)17(11-31)41-27(23(19)35)43-28-24(36)20(22(34)18(12-32)42-28)30-26(38)14-6-4-8-16(10-14)40-2/h3-10,17-24,27-28,31-36H,11-12H2,1-2H3,(H,29,37)(H,30,38)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a
Lund University Curated by ChEMBL					Assay Description Binding affinity to galectin 7 at 0 degC by fluorescence polarization assay				J Med Chem 51: 8109-14 (2008) Article DOI: 10.1021/jm801077j BindingDB Entry DOI: 10.7270/Q29W0GDJ
					More data for this Ligand-Target Pair
Galectin-9 (Homo sapiens (Human))	BDBM50273580 (CHEMBL503116 | N-[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5...) Show SMILES COc1cccc(c1)C(=O)N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3cccc(OC)c3)[C@H]2O)[C@@H]1O |r| Show InChI InChI=1S/C28H36N2O12S/c1-39-15-7-3-5-13(9-15)25(37)29-19-21(33)17(11-31)41-27(23(19)35)43-28-24(36)20(22(34)18(12-32)42-28)30-26(38)14-6-4-8-16(10-14)40-2/h3-10,17-24,27-28,31-36H,11-12H2,1-2H3,(H,29,37)(H,30,38)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a
Lund University Curated by ChEMBL					Assay Description Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polarization assay				J Med Chem 51: 8109-14 (2008) Article DOI: 10.1021/jm801077j BindingDB Entry DOI: 10.7270/Q29W0GDJ
					More data for this Ligand-Target Pair
Galectin-8 (Homo sapiens (Human))	BDBM50273580 (CHEMBL503116 | N-[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5...) Show SMILES COc1cccc(c1)C(=O)N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3cccc(OC)c3)[C@H]2O)[C@@H]1O |r| Show InChI InChI=1S/C28H36N2O12S/c1-39-15-7-3-5-13(9-15)25(37)29-19-21(33)17(11-31)41-27(23(19)35)43-28-24(36)20(22(34)18(12-32)42-28)30-26(38)14-6-4-8-16(10-14)40-2/h3-10,17-24,27-28,31-36H,11-12H2,1-2H3,(H,29,37)(H,30,38)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a
Lund University Curated by ChEMBL					Assay Description Binding affinity to galectin 8N terminal domain at 20 degC by fluorescence polarization assay				J Med Chem 51: 8109-14 (2008) Article DOI: 10.1021/jm801077j BindingDB Entry DOI: 10.7270/Q29W0GDJ
					More data for this Ligand-Target Pair