BDBM50504758 CHEMBL4578451

SMILES: C\C(=N/NC(=O)c1nc(N)n(n1)-c1ccc(cc1)S(N)(=O)=O)c1ccc(cc1)N1CCOCC1

InChI Key: InChIKey=RECXJFPRZAJTIQ-AFUMVMLFSA-N

Data: 4 KI

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 = 50504758   

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 (Homo sapiens (Human))	BDBM50504758 (CHEMBL4578451) Show SMILES C\C(=N/NC(=O)c1nc(N)n(n1)-c1ccc(cc1)S(N)(=O)=O)c1ccc(cc1)N1CCOCC1 Show InChI InChI=1S/C21H24N8O4S/c1-14(15-2-4-16(5-3-15)28-10-12-33-13-11-28)25-26-20(30)19-24-21(22)29(27-19)17-6-8-18(9-7-17)34(23,31)32/h2-9H,10-13H2,1H3,(H,26,30)(H2,22,24,27)(H2,23,31,32)/b25-14+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Egyptian Russian University Curated by ChEMBL					Assay Description Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped flow CO2 hydrase assay				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111843
					More data for this Ligand-Target Pair
Carbonic anhydrases; II & IX (Homo sapiens (Human))	BDBM50504758 (CHEMBL4578451) Show SMILES C\C(=N/NC(=O)c1nc(N)n(n1)-c1ccc(cc1)S(N)(=O)=O)c1ccc(cc1)N1CCOCC1 Show InChI InChI=1S/C21H24N8O4S/c1-14(15-2-4-16(5-3-15)28-10-12-33-13-11-28)25-26-20(30)19-24-21(22)29(27-19)17-6-8-18(9-7-17)34(23,31)32/h2-9H,10-13H2,1H3,(H,26,30)(H2,22,24,27)(H2,23,31,32)/b25-14+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Egyptian Russian University Curated by ChEMBL					Assay Description Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111843
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50504758 (CHEMBL4578451) Show SMILES C\C(=N/NC(=O)c1nc(N)n(n1)-c1ccc(cc1)S(N)(=O)=O)c1ccc(cc1)N1CCOCC1 Show InChI InChI=1S/C21H24N8O4S/c1-14(15-2-4-16(5-3-15)28-10-12-33-13-11-28)25-26-20(30)19-24-21(22)29(27-19)17-6-8-18(9-7-17)34(23,31)32/h2-9H,10-13H2,1H3,(H,26,30)(H2,22,24,27)(H2,23,31,32)/b25-14+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Egyptian Russian University Curated by ChEMBL					Assay Description Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111843
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50504758 (CHEMBL4578451) Show SMILES C\C(=N/NC(=O)c1nc(N)n(n1)-c1ccc(cc1)S(N)(=O)=O)c1ccc(cc1)N1CCOCC1 Show InChI InChI=1S/C21H24N8O4S/c1-14(15-2-4-16(5-3-15)28-10-12-33-13-11-28)25-26-20(30)19-24-21(22)29(27-19)17-6-8-18(9-7-17)34(23,31)32/h2-9H,10-13H2,1H3,(H,26,30)(H2,22,24,27)(H2,23,31,32)/b25-14+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	793	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Egyptian Russian University Curated by ChEMBL					Assay Description Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111843
					More data for this Ligand-Target Pair