BDBM239157 α-CA inhibitor, 2

SMILES: OC1C[C@@H](OCC2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@@H](O)C(O)[C@@H]2O)C(O)[C@@H](O)C1O

InChI Key: InChIKey=DTNWFSFAYSXDCN-XJZMSXNVSA-N

Data: 5 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 5 hits for monomerid = 239157   

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 2 (Homo sapiens (Human))	BDBM239157 (α-CA inhibitor, 2) Show SMILES OC1C[C@@H](OCC2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@@H](O)C(O)[C@@H]2O)C(O)[C@@H](O)C1O |r| Show InChI InChI=1S/C27H30O16/c28-9-4-12(31)17-14(5-9)41-25(8-1-2-10(29)11(30)3-8)26(21(17)36)43-27-24(39)23(38)20(35)16(42-27)7-40-15-6-13(32)18(33)22(37)19(15)34/h1-5,13,15-16,18-20,22-24,27-35,37-39H,6-7H2/t13?,15-,16?,18?,19?,20-,22+,23?,24+,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	830	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Ege University					Assay Description CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25°C using a spect...				J Enzyme Inhib Med Chem 28: 412-7 (2013) Article DOI: 10.3109/14756366.2011.651464 BindingDB Entry DOI: 10.7270/Q2W66JQ2
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM239157 (α-CA inhibitor, 2) Show SMILES OC1C[C@@H](OCC2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@@H](O)C(O)[C@@H]2O)C(O)[C@@H](O)C1O |r| Show InChI InChI=1S/C27H30O16/c28-9-4-12(31)17-14(5-9)41-25(8-1-2-10(29)11(30)3-8)26(21(17)36)43-27-24(39)23(38)20(35)16(42-27)7-40-15-6-13(32)18(33)22(37)19(15)34/h1-5,13,15-16,18-20,22-24,27-35,37-39H,6-7H2/t13?,15-,16?,18?,19?,20-,22+,23?,24+,27+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.73E+3	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Ege University					Assay Description CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25°C using a spect...				J Enzyme Inhib Med Chem 28: 412-7 (2013) Article DOI: 10.3109/14756366.2011.651464 BindingDB Entry DOI: 10.7270/Q2W66JQ2
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Homo sapiens (Human))	BDBM239157 (α-CA inhibitor, 2) Show SMILES OC1C[C@@H](OCC2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@@H](O)C(O)[C@@H]2O)C(O)[C@@H](O)C1O |r| Show InChI InChI=1S/C27H30O16/c28-9-4-12(31)17-14(5-9)41-25(8-1-2-10(29)11(30)3-8)26(21(17)36)43-27-24(39)23(38)20(35)16(42-27)7-40-15-6-13(32)18(33)22(37)19(15)34/h1-5,13,15-16,18-20,22-24,27-35,37-39H,6-7H2/t13?,15-,16?,18?,19?,20-,22+,23?,24+,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.76E+3	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Ege University					Assay Description CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25°C using a spect...				J Enzyme Inhib Med Chem 28: 412-7 (2013) Article DOI: 10.3109/14756366.2011.651464 BindingDB Entry DOI: 10.7270/Q2W66JQ2
					More data for this Ligand-Target Pair
Carbonic anhydrase 3 (CA III) (Bos taurus (Cattle))	BDBM239157 (α-CA inhibitor, 2) Show SMILES OC1C[C@@H](OCC2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@@H](O)C(O)[C@@H]2O)C(O)[C@@H](O)C1O |r| Show InChI InChI=1S/C27H30O16/c28-9-4-12(31)17-14(5-9)41-25(8-1-2-10(29)11(30)3-8)26(21(17)36)43-27-24(39)23(38)20(35)16(42-27)7-40-15-6-13(32)18(33)22(37)19(15)34/h1-5,13,15-16,18-20,22-24,27-35,37-39H,6-7H2/t13?,15-,16?,18?,19?,20-,22+,23?,24+,27+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.77E+3	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Ege University					Assay Description CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25°C using a spect...				J Enzyme Inhib Med Chem 28: 412-7 (2013) Article DOI: 10.3109/14756366.2011.651464 BindingDB Entry DOI: 10.7270/Q2W66JQ2
					More data for this Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI) (Homo sapiens (Human))	BDBM239157 (α-CA inhibitor, 2) Show SMILES OC1C[C@@H](OCC2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@@H](O)C(O)[C@@H]2O)C(O)[C@@H](O)C1O |r| Show InChI InChI=1S/C27H30O16/c28-9-4-12(31)17-14(5-9)41-25(8-1-2-10(29)11(30)3-8)26(21(17)36)43-27-24(39)23(38)20(35)16(42-27)7-40-15-6-13(32)18(33)22(37)19(15)34/h1-5,13,15-16,18-20,22-24,27-35,37-39H,6-7H2/t13?,15-,16?,18?,19?,20-,22+,23?,24+,27+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.82E+3	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Ege University					Assay Description CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25°C using a spect...				J Enzyme Inhib Med Chem 28: 412-7 (2013) Article DOI: 10.3109/14756366.2011.651464 BindingDB Entry DOI: 10.7270/Q2W66JQ2
					More data for this Ligand-Target Pair