BDBM50329770 4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide::4-{[N-(6-Methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide::CHEMBL1233725

SMILES: COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O

InChI Key: InChIKey=OZWJHSDFZMDTAH-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 50329770   

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
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329770 (4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...) Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329770 (4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...) Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329770 (4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...) Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 13 (CA XIII) (Homo sapiens (Human))	BDBM50329770 (4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...) Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM50329770 (4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...) Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	830	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM50329770 (4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...) Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	830	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII) (Homo sapiens (Human))	BDBM50329770 (4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...) Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329770 (4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...) Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (crystal)