Compile Data Set for Download or QSAR

Found 353 hits with Last Name = 'duan' and Initial = 'yt'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492595 (CHEMBL2408077) Show SMILES Cc1cc(C)nc(NS(=O)(=O)c2ccc(cc2)\N=C\c2c(Cl)c3ccccc3oc2=O)n1 Show InChI InChI=1S/C22H17ClN4O4S/c1-13-11-14(2)26-22(25-13)27-32(29,30)16-9-7-15(8-10-16)24-12-18-20(23)17-5-3-4-6-19(17)31-21(18)28/h3-12H,1-2H3,(H,25,26,27)/b24-12+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492590 (CHEMBL2408085) Show SMILES Cc1ccnc(NS(=O)(=O)c2ccc(cc2)\N=C\c2c(Cl)c3cc(cc(c3oc2=O)C(C)(C)C)C(C)(C)C)n1 Show InChI InChI=1S/C29H31ClN4O4S/c1-17-12-13-31-27(33-17)34-39(36,37)20-10-8-19(9-11-20)32-16-22-24(30)21-14-18(28(2,3)4)15-23(29(5,6)7)25(21)38-26(22)35/h8-16H,1-7H3,(H,31,33,34)/b32-16+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492592 (CHEMBL2408078) Show SMILES Cc1cc(NS(=O)(=O)c2ccc(cc2)\N=C\c2c(Cl)c3ccccc3oc2=O)no1 Show InChI InChI=1S/C20H14ClN3O5S/c1-12-10-18(23-29-12)24-30(26,27)14-8-6-13(7-9-14)22-11-16-19(21)15-4-2-3-5-17(15)28-20(16)25/h2-11H,1H3,(H,23,24)/b22-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reducti...				Bioorg Med Chem Lett 24: 4472-6 (2014) Article DOI: 10.1016/j.bmcl.2014.07.094 BindingDB Entry DOI: 10.7270/Q2PV6N5T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492599 (CHEMBL2408074) Show SMILES NS(=O)(=O)c1ccc(cc1)\N=C\c1c(Cl)c2ccccc2oc1=O Show InChI InChI=1S/C16H11ClN2O4S/c17-15-12-3-1-2-4-14(12)23-16(20)13(15)9-19-10-5-7-11(8-6-10)24(18,21)22/h1-9H,(H2,18,21,22)/b19-9+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492593 (CHEMBL2408080) Show SMILES CC(C)(C)c1cc(c2oc(=O)c(\C=N\c3ccc(cc3)S(N)(=O)=O)c(Cl)c2c1)C(C)(C)C Show InChI InChI=1S/C24H27ClN2O4S/c1-23(2,3)14-11-17-20(25)18(22(28)31-21(17)19(12-14)24(4,5)6)13-27-15-7-9-16(10-8-15)32(26,29)30/h7-13H,1-6H3,(H2,26,29,30)/b27-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492588 (CHEMBL2408084) Show SMILES Cc1cc(NS(=O)(=O)c2ccc(cc2)\N=C\c2c(Cl)c3cc(cc(c3oc2=O)C(C)(C)C)C(C)(C)C)no1 Show InChI InChI=1S/C28H30ClN3O5S/c1-16-12-23(31-37-16)32-38(34,35)19-10-8-18(9-11-19)30-15-21-24(29)20-13-17(27(2,3)4)14-22(28(5,6)7)25(20)36-26(21)33/h8-15H,1-7H3,(H,31,32)/b30-15+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492600 (CHEMBL2408073) Show SMILES Cc1ccc2oc(=O)c(\C=N\c3ccc(cc3)S(=O)(=O)Nc3nccc(C)n3)c(Cl)c2c1 Show InChI InChI=1S/C22H17ClN4O4S/c1-13-3-8-19-17(11-13)20(23)18(21(28)31-19)12-25-15-4-6-16(7-5-15)32(29,30)27-22-24-10-9-14(2)26-22/h3-12H,1-2H3,(H,24,26,27)/b25-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492598 (CHEMBL2408088) Show SMILES Cc1ccc2oc(=O)c(\C=N\c3ccc(cc3)S(=O)(=O)NC(N)=N)c(Cl)c2c1 Show InChI InChI=1S/C18H15ClN4O4S/c1-10-2-7-15-13(8-10)16(19)14(17(24)27-15)9-22-11-3-5-12(6-4-11)28(25,26)23-18(20)21/h2-9H,1H3,(H4,20,21,23)/b22-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492594 (CHEMBL2408079) Show SMILES Cc1ccnc(NS(=O)(=O)c2ccc(cc2)\N=C\c2c(Cl)c3ccccc3oc2=O)n1 Show InChI InChI=1S/C21H15ClN4O4S/c1-13-10-11-23-21(25-13)26-31(28,29)15-8-6-14(7-9-15)24-12-17-19(22)16-4-2-3-5-18(16)30-20(17)27/h2-12H,1H3,(H,23,25,26)/b24-12+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492597 (CHEMBL2408081) Show SMILES CC(C)(C)c1cc(c2oc(=O)c(\C=N\c3ccc(cc3)S(=O)(=O)Nc3nccs3)c(Cl)c2c1)C(C)(C)C Show InChI InChI=1S/C27H28ClN3O4S2/c1-26(2,3)16-13-19-22(28)20(24(32)35-23(19)21(14-16)27(4,5)6)15-30-17-7-9-18(10-8-17)37(33,34)31-25-29-11-12-36-25/h7-15H,1-6H3,(H,29,31)/b30-15+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492589 (CHEMBL2408090) Show SMILES Cc1cc(NS(=O)(=O)c2ccc(cc2)\N=C\c2c(Cl)c3cc(C)ccc3oc2=O)no1 Show InChI InChI=1S/C21H16ClN3O5S/c1-12-3-8-18-16(9-12)20(22)17(21(26)29-18)11-23-14-4-6-15(7-5-14)31(27,28)25-19-10-13(2)30-24-19/h3-11H,1-2H3,(H,24,25)/b23-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492596 (CHEMBL2408075) Show SMILES Clc1c(\C=N\c2ccc(cc2)S(=O)(=O)Nc2nccs2)c(=O)oc2ccccc12 Show InChI InChI=1S/C19H12ClN3O4S2/c20-17-14-3-1-2-4-16(14)27-18(24)15(17)11-22-12-5-7-13(8-6-12)29(25,26)23-19-21-9-10-28-19/h1-11H,(H,21,23)/b22-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492600 (CHEMBL2408073) Show SMILES Cc1ccc2oc(=O)c(\C=N\c3ccc(cc3)S(=O)(=O)Nc3nccc(C)n3)c(Cl)c2c1 Show InChI InChI=1S/C22H17ClN4O4S/c1-13-3-8-19-17(11-13)20(23)18(21(28)31-19)12-25-15-4-6-16(7-5-15)32(29,30)27-22-24-10-9-14(2)26-22/h3-12H,1-2H3,(H,24,26,27)/b25-12+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492590 (CHEMBL2408085) Show SMILES Cc1ccnc(NS(=O)(=O)c2ccc(cc2)\N=C\c2c(Cl)c3cc(cc(c3oc2=O)C(C)(C)C)C(C)(C)C)n1 Show InChI InChI=1S/C29H31ClN4O4S/c1-17-12-13-31-27(33-17)34-39(36,37)20-10-8-19(9-11-20)32-16-22-24(30)21-14-18(28(2,3)4)15-23(29(5,6)7)25(21)38-26(22)35/h8-16H,1-7H3,(H,31,33,34)/b32-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492601 (CHEMBL2408089) Show SMILES Cc1ccc2oc(=O)c(\C=N\c3ccc(cc3)S(=O)(=O)Nc3nc(C)cc(C)n3)c(Cl)c2c1 Show InChI InChI=1S/C23H19ClN4O4S/c1-13-4-9-20-18(10-13)21(24)19(22(29)32-20)12-25-16-5-7-17(8-6-16)33(30,31)28-23-26-14(2)11-15(3)27-23/h4-12H,1-3H3,(H,26,27,28)/b25-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492602 (CHEMBL2408082) Show SMILES CC(C)(C)c1cc(c2oc(=O)c(\C=N\c3ccc(cc3)S(=O)(=O)NC(N)=N)c(Cl)c2c1)C(C)(C)C Show InChI InChI=1S/C25H29ClN4O4S/c1-24(2,3)14-11-17-20(26)18(22(31)34-21(17)19(12-14)25(4,5)6)13-29-15-7-9-16(10-8-15)35(32,33)30-23(27)28/h7-13H,1-6H3,(H4,27,28,30)/b29-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492594 (CHEMBL2408079) Show SMILES Cc1ccnc(NS(=O)(=O)c2ccc(cc2)\N=C\c2c(Cl)c3ccccc3oc2=O)n1 Show InChI InChI=1S/C21H15ClN4O4S/c1-13-10-11-23-21(25-13)26-31(28,29)15-8-6-14(7-9-15)24-12-17-19(22)16-4-2-3-5-18(16)30-20(17)27/h2-12H,1H3,(H,23,25,26)/b24-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	84	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492603 (CHEMBL2408076) Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)\N=C\c1c(Cl)c2ccccc2oc1=O Show InChI InChI=1S/C17H13ClN4O4S/c18-15-12-3-1-2-4-14(12)26-16(23)13(15)9-21-10-5-7-11(8-6-10)27(24,25)22-17(19)20/h1-9H,(H4,19,20,22)/b21-9+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	85	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492587 (CHEMBL2408086) Show SMILES Cc1ccc2oc(=O)c(\C=N\c3ccc(cc3)S(N)(=O)=O)c(Cl)c2c1 Show InChI InChI=1S/C17H13ClN2O4S/c1-10-2-7-15-13(8-10)16(18)14(17(21)24-15)9-20-11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)/b20-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	85	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492586 (CHEMBL2408087) Show SMILES Cc1ccc2oc(=O)c(\C=N\c3ccc(cc3)S(=O)(=O)Nc3nccs3)c(Cl)c2c1 Show InChI InChI=1S/C20H14ClN3O4S2/c1-12-2-7-17-15(10-12)18(21)16(19(25)28-17)11-23-13-3-5-14(6-4-13)30(26,27)24-20-22-8-9-29-20/h2-11H,1H3,(H,22,24)/b23-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	87	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492587 (CHEMBL2408086) Show SMILES Cc1ccc2oc(=O)c(\C=N\c3ccc(cc3)S(N)(=O)=O)c(Cl)c2c1 Show InChI InChI=1S/C17H13ClN2O4S/c1-10-2-7-15-13(8-10)16(18)14(17(21)24-15)9-20-11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)/b20-9+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	88	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492591 (CHEMBL2408083) Show SMILES Cc1cc(C)nc(NS(=O)(=O)c2ccc(cc2)\N=C\c2c(Cl)c3cc(cc(c3oc2=O)C(C)(C)C)C(C)(C)C)n1 Show InChI InChI=1S/C30H33ClN4O4S/c1-17-13-18(2)34-28(33-17)35-40(37,38)21-11-9-20(10-12-21)32-16-23-25(31)22-14-19(29(3,4)5)15-24(30(6,7)8)26(22)39-27(23)36/h9-16H,1-8H3,(H,33,34,35)/b32-16+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50103527 (CHEMBL3325477) Show SMILES CCOC(=O)C1=C(N)N(C2=C(C1c1cc3ccccc3n3nnnc13)C(=O)CCC2)c1cccnc1 |c:5,9| Show InChI InChI=1S/C26H23N7O3/c1-2-36-26(35)23-21(17-13-15-7-3-4-9-18(15)33-25(17)29-30-31-33)22-19(10-5-11-20(22)34)32(24(23)27)16-8-6-12-28-14-16/h3-4,6-9,12-14,21H,2,5,10-11,27H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reducti...				Bioorg Med Chem Lett 24: 4472-6 (2014) Article DOI: 10.1016/j.bmcl.2014.07.094 BindingDB Entry DOI: 10.7270/Q2PV6N5T
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492599 (CHEMBL2408074) Show SMILES NS(=O)(=O)c1ccc(cc1)\N=C\c1c(Cl)c2ccccc2oc1=O Show InChI InChI=1S/C16H11ClN2O4S/c17-15-12-3-1-2-4-14(12)23-16(20)13(15)9-19-10-5-7-11(8-6-10)24(18,21)22/h1-9H,(H2,18,21,22)/b19-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492598 (CHEMBL2408088) Show SMILES Cc1ccc2oc(=O)c(\C=N\c3ccc(cc3)S(=O)(=O)NC(N)=N)c(Cl)c2c1 Show InChI InChI=1S/C18H15ClN4O4S/c1-10-2-7-15-13(8-10)16(19)14(17(24)27-15)9-22-11-3-5-12(6-4-11)28(25,26)23-18(20)21/h2-9H,1H3,(H4,20,21,23)/b22-9+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492602 (CHEMBL2408082) Show SMILES CC(C)(C)c1cc(c2oc(=O)c(\C=N\c3ccc(cc3)S(=O)(=O)NC(N)=N)c(Cl)c2c1)C(C)(C)C Show InChI InChI=1S/C25H29ClN4O4S/c1-24(2,3)14-11-17-20(26)18(22(31)34-21(17)19(12-14)25(4,5)6)13-29-15-7-9-16(10-8-15)35(32,33)30-23(27)28/h7-13H,1-6H3,(H4,27,28,30)/b29-13+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	103	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492593 (CHEMBL2408080) Show SMILES CC(C)(C)c1cc(c2oc(=O)c(\C=N\c3ccc(cc3)S(N)(=O)=O)c(Cl)c2c1)C(C)(C)C Show InChI InChI=1S/C24H27ClN2O4S/c1-23(2,3)14-11-17-20(25)18(22(28)31-21(17)19(12-14)24(4,5)6)13-27-15-7-9-16(10-8-15)32(26,29)30/h7-13H,1-6H3,(H2,26,29,30)/b27-13+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	112	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492586 (CHEMBL2408087) Show SMILES Cc1ccc2oc(=O)c(\C=N\c3ccc(cc3)S(=O)(=O)Nc3nccs3)c(Cl)c2c1 Show InChI InChI=1S/C20H14ClN3O4S2/c1-12-2-7-17-15(10-12)18(21)16(19(25)28-17)11-23-13-3-5-14(6-4-13)30(26,27)24-20-22-8-9-29-20/h2-11H,1H3,(H,22,24)/b23-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	121	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492597 (CHEMBL2408081) Show SMILES CC(C)(C)c1cc(c2oc(=O)c(\C=N\c3ccc(cc3)S(=O)(=O)Nc3nccs3)c(Cl)c2c1)C(C)(C)C Show InChI InChI=1S/C27H28ClN3O4S2/c1-26(2,3)16-13-19-22(28)20(24(32)35-23(19)21(14-16)27(4,5)6)15-30-17-7-9-18(10-8-17)37(33,34)31-25-29-11-12-36-25/h7-15H,1-6H3,(H,29,31)/b30-15+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	122	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492595 (CHEMBL2408077) Show SMILES Cc1cc(C)nc(NS(=O)(=O)c2ccc(cc2)\N=C\c2c(Cl)c3ccccc3oc2=O)n1 Show InChI InChI=1S/C22H17ClN4O4S/c1-13-11-14(2)26-22(25-13)27-32(29,30)16-9-7-15(8-10-16)24-12-18-20(23)17-5-3-4-6-19(17)31-21(18)28/h3-12H,1-2H3,(H,25,26,27)/b24-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	124	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492596 (CHEMBL2408075) Show SMILES Clc1c(\C=N\c2ccc(cc2)S(=O)(=O)Nc2nccs2)c(=O)oc2ccccc12 Show InChI InChI=1S/C19H12ClN3O4S2/c20-17-14-3-1-2-4-16(14)27-18(24)15(17)11-22-12-5-7-13(8-6-12)29(25,26)23-19-21-9-10-28-19/h1-11H,(H,21,23)/b22-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	138	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492592 (CHEMBL2408078) Show SMILES Cc1cc(NS(=O)(=O)c2ccc(cc2)\N=C\c2c(Cl)c3ccccc3oc2=O)no1 Show InChI InChI=1S/C20H14ClN3O5S/c1-12-10-18(23-29-12)24-30(26,27)14-8-6-13(7-9-14)22-11-16-19(21)15-4-2-3-5-17(15)28-20(16)25/h2-11H,1H3,(H,23,24)/b22-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	141	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492601 (CHEMBL2408089) Show SMILES Cc1ccc2oc(=O)c(\C=N\c3ccc(cc3)S(=O)(=O)Nc3nc(C)cc(C)n3)c(Cl)c2c1 Show InChI InChI=1S/C23H19ClN4O4S/c1-13-4-9-20-18(10-13)21(24)19(22(29)32-20)12-25-16-5-7-17(8-6-16)33(30,31)28-23-26-14(2)11-15(3)27-23/h4-12H,1-3H3,(H,26,27,28)/b25-12+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	141	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50512017 (CHEMBL4552101) Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(=O)NCCN1CCOCC1 Show InChI InChI=1S/C22H24FN5O4S/c23-17-3-1-16(2-4-17)21-15-20(22(29)25-9-10-27-11-13-32-14-12-27)26-28(21)18-5-7-19(8-6-18)33(24,30)31/h1-8,15H,9-14H2,(H,25,29)(H2,24,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay				Eur J Med Chem 169: 168-184 (2019) Article DOI: 10.1016/j.ejmech.2019.03.008 BindingDB Entry DOI: 10.7270/Q2K077MH
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50512029 (CHEMBL4445481) Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(cc1)C(F)(F)F)C(=O)NCCCN1CCOCC1 Show InChI InChI=1S/C24H26F3N5O4S/c25-24(26,27)18-4-2-17(3-5-18)22-16-21(23(33)29-10-1-11-31-12-14-36-15-13-31)30-32(22)19-6-8-20(9-7-19)37(28,34)35/h2-9,16H,1,10-15H2,(H,29,33)(H2,28,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay				Eur J Med Chem 169: 168-184 (2019) Article DOI: 10.1016/j.ejmech.2019.03.008 BindingDB Entry DOI: 10.7270/Q2K077MH
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492591 (CHEMBL2408083) Show SMILES Cc1cc(C)nc(NS(=O)(=O)c2ccc(cc2)\N=C\c2c(Cl)c3cc(cc(c3oc2=O)C(C)(C)C)C(C)(C)C)n1 Show InChI InChI=1S/C30H33ClN4O4S/c1-17-13-18(2)34-28(33-17)35-40(37,38)21-11-9-20(10-12-21)32-16-23-25(31)22-14-19(29(3,4)5)15-24(30(6,7)8)26(22)39-27(23)36/h9-16H,1-8H3,(H,33,34,35)/b32-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	173	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492588 (CHEMBL2408084) Show SMILES Cc1cc(NS(=O)(=O)c2ccc(cc2)\N=C\c2c(Cl)c3cc(cc(c3oc2=O)C(C)(C)C)C(C)(C)C)no1 Show InChI InChI=1S/C28H30ClN3O5S/c1-16-12-23(31-37-16)32-38(34,35)19-10-8-18(9-11-19)30-15-21-24(29)20-13-17(27(2,3)4)14-22(28(5,6)7)25(20)36-26(21)33/h8-15H,1-7H3,(H,31,32)/b30-15+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	173	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492603 (CHEMBL2408076) Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)\N=C\c1c(Cl)c2ccccc2oc1=O Show InChI InChI=1S/C17H13ClN4O4S/c18-15-12-3-1-2-4-14(12)26-16(23)13(15)9-21-10-5-7-11(8-6-10)27(24,25)22-17(19)20/h1-9H,(H4,19,20,22)/b21-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	188	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 66: 1-11 (2013) Article DOI: 10.1016/j.ejmech.2013.04.035 BindingDB Entry DOI: 10.7270/Q2M61P55
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50512044 (CHEMBL4529375) Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1cccc(F)c1)C(=O)N1CCSCC1 Show InChI InChI=1S/C20H19FN4O3S2/c21-15-3-1-2-14(12-15)19-13-18(20(26)24-8-10-29-11-9-24)23-25(19)16-4-6-17(7-5-16)30(22,27)28/h1-7,12-13H,8-11H2,(H2,22,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay				Eur J Med Chem 169: 168-184 (2019) Article DOI: 10.1016/j.ejmech.2019.03.008 BindingDB Entry DOI: 10.7270/Q2K077MH
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50512028 (CHEMBL4462245) Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(cc1)C(F)(F)F)C(=O)N1CCSCC1 Show InChI InChI=1S/C21H19F3N4O3S2/c22-21(23,24)15-3-1-14(2-4-15)19-13-18(20(29)27-9-11-32-12-10-27)26-28(19)16-5-7-17(8-6-16)33(25,30)31/h1-8,13H,9-12H2,(H2,25,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay				Eur J Med Chem 169: 168-184 (2019) Article DOI: 10.1016/j.ejmech.2019.03.008 BindingDB Entry DOI: 10.7270/Q2K077MH
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50512024 (CHEMBL4476757) Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(cc1)C(F)(F)F)C(=O)OCCN1CCOCC1 Show InChI InChI=1S/C23H23F3N4O5S/c24-23(25,26)17-3-1-16(2-4-17)21-15-20(22(31)35-14-11-29-9-12-34-13-10-29)28-30(21)18-5-7-19(8-6-18)36(27,32)33/h1-8,15H,9-14H2,(H2,27,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay				Eur J Med Chem 169: 168-184 (2019) Article DOI: 10.1016/j.ejmech.2019.03.008 BindingDB Entry DOI: 10.7270/Q2K077MH
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50102489 (CHEMBL3325479) Show SMILES CCOC(=O)C1=C(N)N(C2=C(C1c1cc3cc(OC)ccc3n3nnnc13)C(=O)CCC2)c1cccnc1 |c:5,9| Show InChI InChI=1S/C27H25N7O4/c1-3-38-27(36)24-22(18-13-15-12-17(37-2)9-10-19(15)34-26(18)30-31-32-34)23-20(7-4-8-21(23)35)33(25(24)28)16-6-5-11-29-14-16/h5-6,9-14,22H,3-4,7-8,28H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reducti...				Bioorg Med Chem Lett 24: 4472-6 (2014) Article DOI: 10.1016/j.bmcl.2014.07.094 BindingDB Entry DOI: 10.7270/Q2PV6N5T
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50103527 (CHEMBL3325477) Show SMILES CCOC(=O)C1=C(N)N(C2=C(C1c1cc3ccccc3n3nnnc13)C(=O)CCC2)c1cccnc1 |c:5,9| Show InChI InChI=1S/C26H23N7O3/c1-2-36-26(35)23-21(17-13-15-7-3-4-9-18(15)33-25(17)29-30-31-33)22-19(10-5-11-20(22)34)32(24(23)27)16-8-6-12-28-14-16/h3-4,6-9,12-14,21H,2,5,10-11,27H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of histidine-tagged recombinant HER2 (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA...				Bioorg Med Chem Lett 24: 4472-6 (2014) Article DOI: 10.1016/j.bmcl.2014.07.094 BindingDB Entry DOI: 10.7270/Q2PV6N5T
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry				Bioorg Med Chem Lett 26: 677-83 (2016) Article DOI: 10.1016/j.bmcl.2015.11.040 BindingDB Entry DOI: 10.7270/Q2K35WH9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of histidine-tagged recombinant HER2 (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA...				Bioorg Med Chem Lett 24: 4472-6 (2014) Article DOI: 10.1016/j.bmcl.2014.07.094 BindingDB Entry DOI: 10.7270/Q2PV6N5T
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50512032 (CHEMBL4443996) Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(=O)N1CCSCC1 Show InChI InChI=1S/C20H19FN4O3S2/c21-15-3-1-14(2-4-15)19-13-18(20(26)24-9-11-29-12-10-24)23-25(19)16-5-7-17(8-6-16)30(22,27)28/h1-8,13H,9-12H2,(H2,22,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay				Eur J Med Chem 169: 168-184 (2019) Article DOI: 10.1016/j.ejmech.2019.03.008 BindingDB Entry DOI: 10.7270/Q2K077MH
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50512023 (CHEMBL4439374) Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(=O)OCCN1CCOCC1 Show InChI InChI=1S/C22H23FN4O5S/c23-17-3-1-16(2-4-17)21-15-20(22(28)32-14-11-26-9-12-31-13-10-26)25-27(21)18-5-7-19(8-6-18)33(24,29)30/h1-8,15H,9-14H2,(H2,24,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay				Eur J Med Chem 169: 168-184 (2019) Article DOI: 10.1016/j.ejmech.2019.03.008 BindingDB Entry DOI: 10.7270/Q2K077MH
					More data for this Ligand-Target Pair

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