Compile Data Set for Download or QSAR

Found 85 hits with Last Name = 'cardile' and Initial = 'v'   

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
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM50243681 (CHEMBL4069507) Show SMILES [O-][N+](=O)c1ccc(NCCCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F Show InChI InChI=1S/C23H28F3N3O2/c24-23(25,26)21-17-20(8-9-22(21)29(30)31)27-12-4-5-13-28-14-10-19(11-15-28)16-18-6-2-1-3-7-18/h1-3,6-9,17,19,27H,4-5,10-16H2	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM50243653 (CHEMBL4104454) Show SMILES COc1cc2CCN(CCCNc3ccc(c(c3)C(F)(F)F)[N+]([O-])=O)Cc2cc1OC Show InChI InChI=1S/C21H24F3N3O4/c1-30-19-10-14-6-9-26(13-15(14)11-20(19)31-2)8-3-7-25-16-4-5-18(27(28)29)17(12-16)21(22,23)24/h4-5,10-12,25H,3,6-9,13H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Inhibition of [3H]mazindol binding to the dopamine transporter.				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50243681 (CHEMBL4069507) Show SMILES [O-][N+](=O)c1ccc(NCCCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F Show InChI InChI=1S/C23H28F3N3O2/c24-23(25,26)21-17-20(8-9-22(21)29(30)31)27-12-4-5-13-28-14-10-19(11-15-28)16-18-6-2-1-3-7-18/h1-3,6-9,17,19,27H,4-5,10-16H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM50243667 (CHEMBL4089029) Show SMILES [O-][N+](=O)c1ccc(NCCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F Show InChI InChI=1S/C22H26F3N3O2/c23-22(24,25)20-16-19(7-8-21(20)28(29)30)26-11-4-12-27-13-9-18(10-14-27)15-17-5-2-1-3-6-17/h1-3,5-8,16,18,26H,4,9-15H2	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM50243683 (CHEMBL4084057) Show SMILES COc1cc2CCN(CCCCNc3ccc(c(c3)C(F)(F)F)[N+]([O-])=O)Cc2cc1OC Show InChI InChI=1S/C22H26F3N3O4/c1-31-20-11-15-7-10-27(14-16(15)12-21(20)32-2)9-4-3-8-26-17-5-6-19(28(29)30)18(13-17)22(23,24)25/h5-6,11-13,26H,3-4,7-10,14H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM50243684 (CHEMBL4096734) Show SMILES [O-][N+](=O)c1ccc(NCCCCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F Show InChI InChI=1S/C24H30F3N3O2/c25-24(26,27)22-18-21(9-10-23(22)30(31)32)28-13-5-2-6-14-29-15-11-20(12-16-29)17-19-7-3-1-4-8-19/h1,3-4,7-10,18,20,28H,2,5-6,11-17H2	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM50243652 (CHEMBL4079680) Show SMILES COc1cc2CCN(CCNc3ccc(c(c3)C(F)(F)F)[N+]([O-])=O)Cc2cc1OC Show InChI InChI=1S/C20H22F3N3O4/c1-29-18-9-13-5-7-25(12-14(13)10-19(18)30-2)8-6-24-15-3-4-17(26(27)28)16(11-15)20(21,22)23/h3-4,9-11,24H,5-8,12H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM50243682 (CHEMBL4102036) Show SMILES COc1cc2CCN(CCCCCNc3ccc(c(c3)C(F)(F)F)[N+]([O-])=O)Cc2cc1OC Show InChI InChI=1S/C23H28F3N3O4/c1-32-21-12-16-8-11-28(15-17(16)13-22(21)33-2)10-5-3-4-9-27-18-6-7-20(29(30)31)19(14-18)23(24,25)26/h6-7,12-14,27H,3-5,8-11,15H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50243683 (CHEMBL4084057) Show SMILES COc1cc2CCN(CCCCNc3ccc(c(c3)C(F)(F)F)[N+]([O-])=O)Cc2cc1OC Show InChI InChI=1S/C22H26F3N3O4/c1-31-20-11-15-7-10-27(14-16(15)12-21(20)32-2)9-4-3-8-26-17-5-6-19(28(29)30)18(13-17)22(23,24)25/h5-6,11-13,26H,3-4,7-10,14H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Inhibition of [3H]WIN-35428 binding to the dopamine transporter.				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50243682 (CHEMBL4102036) Show SMILES COc1cc2CCN(CCCCCNc3ccc(c(c3)C(F)(F)F)[N+]([O-])=O)Cc2cc1OC Show InChI InChI=1S/C23H28F3N3O4/c1-32-21-12-16-8-11-28(15-17(16)13-22(21)33-2)10-5-3-4-9-27-18-6-7-20(29(30)31)19(14-18)23(24,25)26/h6-7,12-14,27H,3-5,8-11,15H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50243684 (CHEMBL4096734) Show SMILES [O-][N+](=O)c1ccc(NCCCCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F Show InChI InChI=1S/C24H30F3N3O2/c25-24(26,27)22-18-21(9-10-23(22)30(31)32)28-13-5-2-6-14-29-15-11-20(12-16-29)17-19-7-3-1-4-8-19/h1,3-4,7-10,18,20,28H,2,5-6,11-17H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50243654 (CHEMBL4060828) Show SMILES [O-][N+](=O)c1ccc(NCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F Show InChI InChI=1S/C21H24F3N3O2/c22-21(23,24)19-15-18(6-7-20(19)27(28)29)25-10-13-26-11-8-17(9-12-26)14-16-4-2-1-3-5-16/h1-7,15,17,25H,8-14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50243667 (CHEMBL4089029) Show SMILES [O-][N+](=O)c1ccc(NCCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F Show InChI InChI=1S/C22H26F3N3O2/c23-22(24,25)20-16-19(7-8-21(20)28(29)30)26-11-4-12-27-13-9-18(10-14-27)15-17-5-2-1-3-6-17/h1-3,5-8,16,18,26H,4,9-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM50243654 (CHEMBL4060828) Show SMILES [O-][N+](=O)c1ccc(NCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F Show InChI InChI=1S/C21H24F3N3O2/c22-21(23,24)19-15-18(6-7-20(19)27(28)29)25-10-13-26-11-8-17(9-12-26)14-16-4-2-1-3-5-16/h1-7,15,17,25H,8-14H2	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50243653 (CHEMBL4104454) Show SMILES COc1cc2CCN(CCCNc3ccc(c(c3)C(F)(F)F)[N+]([O-])=O)Cc2cc1OC Show InChI InChI=1S/C21H24F3N3O4/c1-30-19-10-14-6-9-26(13-15(14)11-20(19)31-2)8-3-7-25-16-4-5-18(27(28)29)17(12-16)21(22,23)24/h4-5,10-12,25H,3,6-9,13H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	212	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Inhibition of [3H]dopamine uptake at dopamine transporter.				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50232100 (CHEMBL4061225) Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2ccc(OCCc3ccccc3)cc2)cc1 Show InChI InChI=1S/C32H25FN2O4S/c33-26-12-14-27(15-13-26)34-32-35(21-24-6-10-25(11-7-24)31(37)38)30(36)29(40-32)20-23-8-16-28(17-9-23)39-19-18-22-4-2-1-3-5-22/h1-17,20H,18-19,21H2,(H,37,38)/b29-20-,34-32-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Mixed non-competitive inhibition of full length recombinant human PTP1B assessed as enzyme-substrate-inhibitor complex using pNPP as substrate by dou...				Eur J Med Chem 127: 840-858 (2017) Article DOI: 10.1016/j.ejmech.2016.10.063 BindingDB Entry DOI: 10.7270/Q21J9D18
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50232102 (CHEMBL4080177) Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2ccc(OCc3ccccc3)cc2)cc1 Show InChI InChI=1S/C31H23FN2O4S/c32-25-12-14-26(15-13-25)33-31-34(19-22-6-10-24(11-7-22)30(36)37)29(35)28(39-31)18-21-8-16-27(17-9-21)38-20-23-4-2-1-3-5-23/h1-18H,19-20H2,(H,36,37)/b28-18-,33-31-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Competitive inhibition of full length recombinant human PTP1B assessed as enzyme-inhibitor complex using pNPP as substrate by double reciprocal plot ...				Eur J Med Chem 127: 840-858 (2017) Article DOI: 10.1016/j.ejmech.2016.10.063 BindingDB Entry DOI: 10.7270/Q21J9D18
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50232101 (CHEMBL4098207) Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2cccc(OCc3ccccc3)c2)cc1 Show InChI InChI=1S/C31H23FN2O4S/c32-25-13-15-26(16-14-25)33-31-34(19-21-9-11-24(12-10-21)30(36)37)29(35)28(39-31)18-23-7-4-8-27(17-23)38-20-22-5-2-1-3-6-22/h1-18H,19-20H2,(H,36,37)/b28-18-,33-31-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Mixed non-competitive inhibition of full length recombinant human PTP1B assessed as enzyme-substrate-inhibitor complex using pNPP as substrate by dou...				Eur J Med Chem 127: 840-858 (2017) Article DOI: 10.1016/j.ejmech.2016.10.063 BindingDB Entry DOI: 10.7270/Q21J9D18
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50232103 (CHEMBL4089378) Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2cccc(OCCc3ccccc3)c2)cc1 Show InChI InChI=1S/C32H25FN2O4S/c33-26-13-15-27(16-14-26)34-32-35(21-23-9-11-25(12-10-23)31(37)38)30(36)29(40-32)20-24-7-4-8-28(19-24)39-18-17-22-5-2-1-3-6-22/h1-16,19-20H,17-18,21H2,(H,37,38)/b29-20-,34-32-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Mixed non-competitive inhibition of full length recombinant human PTP1B assessed as enzyme-substrate-inhibitor complex using pNPP as substrate by dou...				Eur J Med Chem 127: 840-858 (2017) Article DOI: 10.1016/j.ejmech.2016.10.063 BindingDB Entry DOI: 10.7270/Q21J9D18
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50243652 (CHEMBL4079680) Show SMILES COc1cc2CCN(CCNc3ccc(c(c3)C(F)(F)F)[N+]([O-])=O)Cc2cc1OC Show InChI InChI=1S/C20H22F3N3O4/c1-29-18-9-13-5-7-25(12-14(13)10-19(18)30-2)8-6-24-15-3-4-17(26(27)28)16(11-15)20(21,22)23/h3-4,9-11,24H,5-8,12H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.92E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method				J Med Chem 60: 9531-9544 (2017) Article DOI: 10.1021/acs.jmedchem.7b00791 BindingDB Entry DOI: 10.7270/Q2NS0X9N
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50232093 (CHEMBL4072175) Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2cccc(Oc3ccccc3)c2)cc1 Show InChI InChI=1S/C30H21FN2O4S/c31-23-13-15-24(16-14-23)32-30-33(19-20-9-11-22(12-10-20)29(35)36)28(34)27(38-30)18-21-5-4-8-26(17-21)37-25-6-2-1-3-7-25/h1-18H,19H2,(H,35,36)/b27-18-,32-30-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Competitive inhibition of full length recombinant human PTP1B assessed as enzyme-inhibitor complex using pNPP as substrate by double reciprocal plot ...				Eur J Med Chem 127: 840-858 (2017) Article DOI: 10.1016/j.ejmech.2016.10.063 BindingDB Entry DOI: 10.7270/Q21J9D18
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50232094 (CHEMBL4062661) Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2ccc(Oc3ccccc3)cc2)cc1 Show InChI InChI=1S/C30H21FN2O4S/c31-23-12-14-24(15-13-23)32-30-33(19-21-6-10-22(11-7-21)29(35)36)28(34)27(38-30)18-20-8-16-26(17-9-20)37-25-4-2-1-3-5-25/h1-18H,19H2,(H,35,36)/b27-18-,32-30-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Competitive inhibition of full length recombinant human PTP1B assessed as enzyme-inhibitor complex using pNPP as substrate by double reciprocal plot ...				Eur J Med Chem 127: 840-858 (2017) Article DOI: 10.1016/j.ejmech.2016.10.063 BindingDB Entry DOI: 10.7270/Q21J9D18
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM24529 ((2Z,5E)-2-(1,2-benzothiazol-3-ylimino)-5-[(4-metho...) Show SMILES COc1ccc(\C=C2\S\C(NC2=O)=N/c2nsc3ccccc23)cc1 Show InChI InChI=1S/C18H13N3O2S2/c1-23-12-8-6-11(7-9-12)10-15-17(22)20-18(24-15)19-16-13-4-2-3-5-14(13)25-21-16/h2-10H,1H3,(H,19,20,21,22)/b15-10+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	7.0	25
University of Catania					Assay Description The MMP assay were performed evaluating the ability of compounds 1a-6a and 1b-6b to prevent the hydrolysis of the fluorescence-quenched peptide subst...				Bioorg Chem 39: 48-52 (2011) Article DOI: 10.1016/j.bioorg.2010.11.002 BindingDB Entry DOI: 10.7270/Q28914DM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50016230 (CHEMBL3262478) Show SMILES COc1cc(\C=C2/SC(=S)N(CC(O)=O)C2=O)ccc1OCC(N)=O Show InChI InChI=1S/C15H14N2O6S2/c1-22-10-4-8(2-3-9(10)23-7-12(16)18)5-11-14(21)17(6-13(19)20)15(24)25-11/h2-5H,6-7H2,1H3,(H2,16,18)(H,19,20)/b11-5-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine aldose reductase assessed as oxidation of NADPH				Eur J Med Chem 81: 1-14 (2014) Article DOI: 10.1016/j.ejmech.2014.05.003 BindingDB Entry DOI: 10.7270/Q2833TJC
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50016232 (CHEMBL3262476) Show SMILES NC(=O)COc1ccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)cc1 Show InChI InChI=1S/C14H12N2O5S2/c15-11(17)7-21-9-3-1-8(2-4-9)5-10-13(20)16(6-12(18)19)14(22)23-10/h1-5H,6-7H2,(H2,15,17)(H,18,19)/b10-5-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine aldose reductase assessed as oxidation of NADPH				Eur J Med Chem 81: 1-14 (2014) Article DOI: 10.1016/j.ejmech.2014.05.003 BindingDB Entry DOI: 10.7270/Q2833TJC
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50016233 (CHEMBL3262475) Show SMILES NC(=O)COc1cccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)c1 Show InChI InChI=1S/C14H12N2O5S2/c15-11(17)7-21-9-3-1-2-8(4-9)5-10-13(20)16(6-12(18)19)14(22)23-10/h1-5H,6-7H2,(H2,15,17)(H,18,19)/b10-5-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine aldose reductase assessed as oxidation of NADPH				Eur J Med Chem 81: 1-14 (2014) Article DOI: 10.1016/j.ejmech.2014.05.003 BindingDB Entry DOI: 10.7270/Q2833TJC
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50016231 (CHEMBL3262477) Show SMILES COc1ccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)cc1OCC(N)=O Show InChI InChI=1S/C15H14N2O6S2/c1-22-9-3-2-8(4-10(9)23-7-12(16)18)5-11-14(21)17(6-13(19)20)15(24)25-11/h2-5H,6-7H2,1H3,(H2,16,18)(H,19,20)/b11-5-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine aldose reductase assessed as oxidation of NADPH				Eur J Med Chem 81: 1-14 (2014) Article DOI: 10.1016/j.ejmech.2014.05.003 BindingDB Entry DOI: 10.7270/Q2833TJC
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50359900 (CHEMBL260125) Show SMILES Oc1ccc(\C=C2/S\C(NC2=O)=N/c2nsc3ccccc23)cc1 Show InChI InChI=1S/C17H11N3O2S2/c21-11-7-5-10(6-8-11)9-14-16(22)19-17(23-14)18-15-12-3-1-2-4-13(12)24-20-15/h1-9,21H,(H,18,19,20,22)/b14-9-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Inhibition of MMP13 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured f...				Bioorg Med Chem 23: 1551-6 (2015) Article DOI: 10.1016/j.bmc.2015.02.002 BindingDB Entry DOI: 10.7270/Q26T0P92
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM85285 (2-(benzo[d]isothiazol-3-ylimino)-5-benzylidenethia...) Show SMILES Oc1ccc(\C=C2\S\C(NC2=O)=N/c2nsc3ccccc23)cc1 Show InChI InChI=1S/C17H11N3O2S2/c21-11-7-5-10(6-8-11)9-14-16(22)19-17(23-14)18-15-12-3-1-2-4-13(12)24-20-15/h1-9,21H,(H,18,19,20,22)/b14-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	7.0	25
University of Catania					Assay Description The MMP assay were performed evaluating the ability of compounds 1a-6a and 1b-6b to prevent the hydrolysis of the fluorescence-quenched peptide subst...				Bioorg Chem 39: 48-52 (2011) Article DOI: 10.1016/j.bioorg.2010.11.002 BindingDB Entry DOI: 10.7270/Q28914DM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50049730 (2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...) Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1 Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine aldose reductase assessed as oxidation of NADPH				Eur J Med Chem 81: 1-14 (2014) Article DOI: 10.1016/j.ejmech.2014.05.003 BindingDB Entry DOI: 10.7270/Q2833TJC
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50016234 (CHEMBL3262474) Show SMILES COc1cc(\C=C2/SC(=O)N(CC(O)=O)C2=O)ccc1OCC(N)=O Show InChI InChI=1S/C15H14N2O7S/c1-23-10-4-8(2-3-9(10)24-7-12(16)18)5-11-14(21)17(6-13(19)20)15(22)25-11/h2-5H,6-7H2,1H3,(H2,16,18)(H,19,20)/b11-5-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine aldose reductase assessed as oxidation of NADPH				Eur J Med Chem 81: 1-14 (2014) Article DOI: 10.1016/j.ejmech.2014.05.003 BindingDB Entry DOI: 10.7270/Q2833TJC
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50016235 (CHEMBL3262473) Show SMILES COc1ccc(\C=C2/SC(=O)N(CC(O)=O)C2=O)cc1OCC(N)=O Show InChI InChI=1S/C15H14N2O7S/c1-23-9-3-2-8(4-10(9)24-7-12(16)18)5-11-14(21)17(6-13(19)20)15(22)25-11/h2-5H,6-7H2,1H3,(H2,16,18)(H,19,20)/b11-5-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	520	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine aldose reductase assessed as oxidation of NADPH				Eur J Med Chem 81: 1-14 (2014) Article DOI: 10.1016/j.ejmech.2014.05.003 BindingDB Entry DOI: 10.7270/Q2833TJC
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50016236 (CHEMBL3262472) Show SMILES NC(=O)COc1ccc(\C=C2/SC(=O)N(CC(O)=O)C2=O)cc1 Show InChI InChI=1S/C14H12N2O6S/c15-11(17)7-22-9-3-1-8(2-4-9)5-10-13(20)16(6-12(18)19)14(21)23-10/h1-5H,6-7H2,(H2,15,17)(H,18,19)/b10-5-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine aldose reductase assessed as oxidation of NADPH				Eur J Med Chem 81: 1-14 (2014) Article DOI: 10.1016/j.ejmech.2014.05.003 BindingDB Entry DOI: 10.7270/Q2833TJC
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50016237 (CHEMBL3262471) Show SMILES NC(=O)COc1cccc(\C=C2/SC(=O)N(CC(O)=O)C2=O)c1 Show InChI InChI=1S/C14H12N2O6S/c15-11(17)7-22-9-3-1-2-8(4-9)5-10-13(20)16(6-12(18)19)14(21)23-10/h1-5H,6-7H2,(H2,15,17)(H,18,19)/b10-5-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine aldose reductase assessed as oxidation of NADPH				Eur J Med Chem 81: 1-14 (2014) Article DOI: 10.1016/j.ejmech.2014.05.003 BindingDB Entry DOI: 10.7270/Q2833TJC
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50232100 (CHEMBL4061225) Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2ccc(OCCc3ccccc3)cc2)cc1 Show InChI InChI=1S/C32H25FN2O4S/c33-26-12-14-27(15-13-26)34-32-35(21-24-6-10-25(11-7-24)31(37)38)30(36)29(40-32)20-23-8-16-28(17-9-23)39-19-18-22-4-2-1-3-5-22/h1-17,20H,18-19,21H2,(H,37,38)/b29-20-,34-32-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method				Eur J Med Chem 127: 840-858 (2017) Article DOI: 10.1016/j.ejmech.2016.10.063 BindingDB Entry DOI: 10.7270/Q21J9D18
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50232095 (CHEMBL4081501) Show SMILES OC(=O)c1ccc(CN2C(=S)S\C(=C/c3cccc(OCCc4ccccc4)c3)C2=O)cc1 Show InChI InChI=1S/C26H21NO4S2/c28-24-23(33-26(32)27(24)17-19-9-11-21(12-10-19)25(29)30)16-20-7-4-8-22(15-20)31-14-13-18-5-2-1-3-6-18/h1-12,15-16H,13-14,17H2,(H,29,30)/b23-16-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method				Eur J Med Chem 127: 840-858 (2017) Article DOI: 10.1016/j.ejmech.2016.10.063 BindingDB Entry DOI: 10.7270/Q21J9D18
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50232102 (CHEMBL4080177) Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2ccc(OCc3ccccc3)cc2)cc1 Show InChI InChI=1S/C31H23FN2O4S/c32-25-12-14-26(15-13-25)33-31-34(19-22-6-10-24(11-7-22)30(36)37)29(35)28(39-31)18-21-8-16-27(17-9-21)38-20-23-4-2-1-3-5-23/h1-18H,19-20H2,(H,36,37)/b28-18-,33-31-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method				Eur J Med Chem 127: 840-858 (2017) Article DOI: 10.1016/j.ejmech.2016.10.063 BindingDB Entry DOI: 10.7270/Q21J9D18
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM16312 ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r| Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine aldose reductase assessed as oxidation of NADPH				Eur J Med Chem 81: 1-14 (2014) Article DOI: 10.1016/j.ejmech.2014.05.003 BindingDB Entry DOI: 10.7270/Q2833TJC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Stromelysin-1 (Homo sapiens (Human))	BDBM50359901 (CHEMBL260886) Show SMILES COc1cc(\C=C2/S\C(NC2=O)=N/c2nsc3ccccc23)ccc1O Show InChI InChI=1S/C18H13N3O3S2/c1-24-13-8-10(6-7-12(13)22)9-15-17(23)20-18(25-15)19-16-11-4-2-3-5-14(11)26-21-16/h2-9,22H,1H3,(H,19,20,21,23)/b15-9-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.15E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Inhibition of MMP3 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured fo...				Bioorg Med Chem 23: 1551-6 (2015) Article DOI: 10.1016/j.bmc.2015.02.002 BindingDB Entry DOI: 10.7270/Q26T0P92
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50276752 (CHEMBL460015 | N-[2-[(2,4-dinitrophenyl)thio]-4-ox...) Show SMILES CS(=O)(=O)Nn1c(Sc2cc(cc(c2)[N+]([O-])=O)[N+]([O-])=O)nc2sc(cc2c1=O)-c1ccccc1 Show InChI InChI=1S/C19H13N5O7S3/c1-34(30,31)21-22-18(25)15-10-16(11-5-3-2-4-6-11)33-17(15)20-19(22)32-14-8-12(23(26)27)7-13(9-14)24(28)29/h2-10,21H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Inhibition of COX2 in LPS-stimulated human whole blood assessed as inhibition of PGE2 production by radioimmunoassay				Bioorg Med Chem 17: 1991-6 (2009) Article DOI: 10.1016/j.bmc.2009.01.029 BindingDB Entry DOI: 10.7270/Q24B316J
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50232096 (CHEMBL4099520) Show SMILES OC(=O)c1ccc(CN2C(=S)S\C(=C/c3ccc(OCCc4ccccc4)cc3)C2=O)cc1 Show InChI InChI=1S/C26H21NO4S2/c28-24-23(33-26(32)27(24)17-20-6-10-21(11-7-20)25(29)30)16-19-8-12-22(13-9-19)31-15-14-18-4-2-1-3-5-18/h1-13,16H,14-15,17H2,(H,29,30)/b23-16-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method				Eur J Med Chem 127: 840-858 (2017) Article DOI: 10.1016/j.ejmech.2016.10.063 BindingDB Entry DOI: 10.7270/Q21J9D18
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50232101 (CHEMBL4098207) Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2cccc(OCc3ccccc3)c2)cc1 Show InChI InChI=1S/C31H23FN2O4S/c32-25-13-15-26(16-14-25)33-31-34(19-21-9-11-24(12-10-21)30(36)37)29(35)28(39-31)18-23-7-4-8-27(17-23)38-20-22-5-2-1-3-6-22/h1-18H,19-20H2,(H,36,37)/b28-18-,33-31-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method				Eur J Med Chem 127: 840-858 (2017) Article DOI: 10.1016/j.ejmech.2016.10.063 BindingDB Entry DOI: 10.7270/Q21J9D18
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50232097 (CHEMBL4091784) Show SMILES OC(=O)c1ccc(CN2C(=S)S\C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)cc1 Show InChI InChI=1S/C25H19NO4S2/c27-23-22(32-25(31)26(23)15-18-6-10-20(11-7-18)24(28)29)14-17-8-12-21(13-9-17)30-16-19-4-2-1-3-5-19/h1-14H,15-16H2,(H,28,29)/b22-14-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method				Eur J Med Chem 127: 840-858 (2017) Article DOI: 10.1016/j.ejmech.2016.10.063 BindingDB Entry DOI: 10.7270/Q21J9D18
					More data for this Ligand-Target Pair
Stromelysin-1 (Homo sapiens (Human))	BDBM50359898 (CHEMBL412064) Show SMILES Clc1cccc(\C=C2/S\C(NC2=O)=N/c2nsc3ccccc23)c1 Show InChI InChI=1S/C17H10ClN3OS2/c18-11-5-3-4-10(8-11)9-14-16(22)20-17(23-14)19-15-12-6-1-2-7-13(12)24-21-15/h1-9H,(H,19,20,21,22)/b14-9-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Inhibition of MMP3 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured fo...				Bioorg Med Chem 23: 1551-6 (2015) Article DOI: 10.1016/j.bmc.2015.02.002 BindingDB Entry DOI: 10.7270/Q26T0P92
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50232094 (CHEMBL4062661) Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2ccc(Oc3ccccc3)cc2)cc1 Show InChI InChI=1S/C30H21FN2O4S/c31-23-12-14-24(15-13-23)32-30-33(19-21-6-10-22(11-7-21)29(35)36)28(34)27(38-30)18-20-8-16-26(17-9-20)37-25-4-2-1-3-5-25/h1-18H,19H2,(H,35,36)/b27-18-,32-30-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method				Eur J Med Chem 127: 840-858 (2017) Article DOI: 10.1016/j.ejmech.2016.10.063 BindingDB Entry DOI: 10.7270/Q21J9D18
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50232104 (CHEMBL4070916) Show SMILES OC(=O)c1ccc(CN2C(=S)S\C(=C/c3cccc(OCc4ccccc4)c3)C2=O)cc1 Show InChI InChI=1S/C25H19NO4S2/c27-23-22(32-25(31)26(23)15-17-9-11-20(12-10-17)24(28)29)14-19-7-4-8-21(13-19)30-16-18-5-2-1-3-6-18/h1-14H,15-16H2,(H,28,29)/b22-14-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method				Eur J Med Chem 127: 840-858 (2017) Article DOI: 10.1016/j.ejmech.2016.10.063 BindingDB Entry DOI: 10.7270/Q21J9D18
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50276751 (2-[(3-Amino-4-oxo-3,4-dihydroquinazolin-2-yl)thio]...) Show SMILES CC(Sc1nc2ccccc2c(=O)n1N)C(O)=O Show InChI InChI=1S/C11H11N3O3S/c1-6(10(16)17)18-11-13-8-5-3-2-4-7(8)9(15)14(11)12/h2-6H,12H2,1H3,(H,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Inhibition of COX2 in LPS-stimulated human whole blood assessed as inhibition of PGE2 production by radioimmunoassay				Bioorg Med Chem 17: 1991-6 (2009) Article DOI: 10.1016/j.bmc.2009.01.029 BindingDB Entry DOI: 10.7270/Q24B316J
					More data for this Ligand-Target Pair
Stromelysin-1 (Homo sapiens (Human))	BDBM50359897 (CHEMBL264164) Show SMILES Clc1ccccc1\C=C1/S\C(NC1=O)=N/c1nsc2ccccc12 Show InChI InChI=1S/C17H10ClN3OS2/c18-12-7-3-1-5-10(12)9-14-16(22)20-17(23-14)19-15-11-6-2-4-8-13(11)24-21-15/h1-9H,(H,19,20,21,22)/b14-9-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.19E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Inhibition of MMP3 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured fo...				Bioorg Med Chem 23: 1551-6 (2015) Article DOI: 10.1016/j.bmc.2015.02.002 BindingDB Entry DOI: 10.7270/Q26T0P92
					More data for this Ligand-Target Pair

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