Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50039618   

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
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50381013 (CHEMBL2017129) Show SMILES Oc1c(cc(cc1[N+]([O-])=O)-c1cc(F)cc(c1O)[N+]([O-])=O)C(=O)C1CCc2ccccc12 Show InChI InChI=1S/C22H15FN2O7/c23-13-9-16(21(27)19(10-13)25(31)32)12-7-17(22(28)18(8-12)24(29)30)20(26)15-6-5-11-3-1-2-4-14(11)15/h1-4,7-10,15,27-28H,5-6H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences& Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of human Pin1				Bioorg Med Chem 20: 2992-9 (2012) Article DOI: 10.1016/j.bmc.2012.03.005 BindingDB Entry DOI: 10.7270/Q2CC11Q1
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50381006 (CHEMBL2017121) Show SMILES OC(=O)C(=O)Nc1ccc(NC(=O)c2cc3ccc(cc3s2)[N+]([O-])=O)cc1C(=O)c1ccccc1 Show InChI InChI=1S/C24H15N3O7S/c28-21(13-4-2-1-3-5-13)17-11-15(7-9-18(17)26-23(30)24(31)32)25-22(29)20-10-14-6-8-16(27(33)34)12-19(14)35-20/h1-12H,(H,25,29)(H,26,30)(H,31,32)	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	5.99E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences& Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectr...				Bioorg Med Chem 20: 2992-9 (2012) Article DOI: 10.1016/j.bmc.2012.03.005 BindingDB Entry DOI: 10.7270/Q2CC11Q1
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50381002 (CHEMBL2017122) Show SMILES OC(=O)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1C(=O)c1ccccc1 Show InChI InChI=1S/C24H17N3O5/c28-21(14-6-2-1-3-7-14)17-13-16(10-11-19(17)27-23(30)24(31)32)25-22(29)20-12-15-8-4-5-9-18(15)26-20/h1-13,26H,(H,25,29)(H,27,30)(H,31,32)	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	6.31E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences& Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectr...				Bioorg Med Chem 20: 2992-9 (2012) Article DOI: 10.1016/j.bmc.2012.03.005 BindingDB Entry DOI: 10.7270/Q2CC11Q1
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50381005 (CHEMBL2017120) Show SMILES OC(=O)C(=O)Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1C(=O)c1ccccc1 Show InChI InChI=1S/C24H15ClN2O5S/c25-19-15-8-4-5-9-18(15)33-21(19)22(29)26-14-10-11-17(27-23(30)24(31)32)16(12-14)20(28)13-6-2-1-3-7-13/h1-12H,(H,26,29)(H,27,30)(H,31,32)	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	8.93E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences& Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectr...				Bioorg Med Chem 20: 2992-9 (2012) Article DOI: 10.1016/j.bmc.2012.03.005 BindingDB Entry DOI: 10.7270/Q2CC11Q1
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50381003 (CHEMBL2017118) Show SMILES OC(=O)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3s2)cc1C(=O)c1ccccc1 Show InChI InChI=1S/C24H16N2O5S/c27-21(14-6-2-1-3-7-14)17-13-16(10-11-18(17)26-23(29)24(30)31)25-22(28)20-12-15-8-4-5-9-19(15)32-20/h1-13H,(H,25,28)(H,26,29)(H,30,31)	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	1.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences& Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectr...				Bioorg Med Chem 20: 2992-9 (2012) Article DOI: 10.1016/j.bmc.2012.03.005 BindingDB Entry DOI: 10.7270/Q2CC11Q1
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50381011 (CHEMBL2017127) Show SMILES COc1ccc(cc1F)C(=O)c1cc(NC(=O)c2cc3ccccc3s2)ccc1NC(=O)C(O)=O Show InChI InChI=1S/C25H17FN2O6S/c1-34-19-9-6-14(10-17(19)26)22(29)16-12-15(7-8-18(16)28-24(31)25(32)33)27-23(30)21-11-13-4-2-3-5-20(13)35-21/h2-12H,1H3,(H,27,30)(H,28,31)(H,32,33)	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	1.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences& Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectr...				Bioorg Med Chem 20: 2992-9 (2012) Article DOI: 10.1016/j.bmc.2012.03.005 BindingDB Entry DOI: 10.7270/Q2CC11Q1
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50381004 (CHEMBL2017119) Show SMILES OC(=O)C(=O)Nc1ccc(NC(=O)c2csc3ccccc23)cc1C(=O)c1ccccc1 Show InChI InChI=1S/C24H16N2O5S/c27-21(14-6-2-1-3-7-14)17-12-15(10-11-19(17)26-23(29)24(30)31)25-22(28)18-13-32-20-9-5-4-8-16(18)20/h1-13H,(H,25,28)(H,26,29)(H,30,31)	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	1.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences& Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectr...				Bioorg Med Chem 20: 2992-9 (2012) Article DOI: 10.1016/j.bmc.2012.03.005 BindingDB Entry DOI: 10.7270/Q2CC11Q1
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50381012 (CHEMBL2017128) Show SMILES COc1ccc(cc1F)C(=O)c1cc(NC(=O)c2csc3ccccc23)ccc1NC(=O)C(O)=O Show InChI InChI=1S/C25H17FN2O6S/c1-34-20-9-6-13(10-18(20)26)22(29)16-11-14(7-8-19(16)28-24(31)25(32)33)27-23(30)17-12-35-21-5-3-2-4-15(17)21/h2-12H,1H3,(H,27,30)(H,28,31)(H,32,33)	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	1.45E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences& Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectr...				Bioorg Med Chem 20: 2992-9 (2012) Article DOI: 10.1016/j.bmc.2012.03.005 BindingDB Entry DOI: 10.7270/Q2CC11Q1
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50381007 (CHEMBL2017123) Show SMILES OC(=O)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1C(=O)c1ccccc1 Show InChI InChI=1S/C24H16N2O6/c27-21(14-6-2-1-3-7-14)17-13-16(10-11-18(17)26-23(29)24(30)31)25-22(28)20-12-15-8-4-5-9-19(15)32-20/h1-13H,(H,25,28)(H,26,29)(H,30,31)	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	1.83E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences& Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectr...				Bioorg Med Chem 20: 2992-9 (2012) Article DOI: 10.1016/j.bmc.2012.03.005 BindingDB Entry DOI: 10.7270/Q2CC11Q1
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50381010 (CHEMBL2017126) Show SMILES COc1ccc(cc1OC)C(=O)c1cc(NC(=O)c2csc3ccccc23)ccc1NC(=O)C(O)=O Show InChI InChI=1S/C26H20N2O7S/c1-34-20-10-7-14(11-21(20)35-2)23(29)17-12-15(8-9-19(17)28-25(31)26(32)33)27-24(30)18-13-36-22-6-4-3-5-16(18)22/h3-13H,1-2H3,(H,27,30)(H,28,31)(H,32,33)	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	5.36E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences& Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectr...				Bioorg Med Chem 20: 2992-9 (2012) Article DOI: 10.1016/j.bmc.2012.03.005 BindingDB Entry DOI: 10.7270/Q2CC11Q1
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50381009 (CHEMBL2017125) Show SMILES COc1ccc(cc1OC)C(=O)c1cc(NC(=O)c2cc3ccccc3s2)ccc1NC(=O)C(O)=O Show InChI InChI=1S/C26H20N2O7S/c1-34-19-10-7-15(11-20(19)35-2)23(29)17-13-16(8-9-18(17)28-25(31)26(32)33)27-24(30)22-12-14-5-3-4-6-21(14)36-22/h3-13H,1-2H3,(H,27,30)(H,28,31)(H,32,33)	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	5.43E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences& Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectr...				Bioorg Med Chem 20: 2992-9 (2012) Article DOI: 10.1016/j.bmc.2012.03.005 BindingDB Entry DOI: 10.7270/Q2CC11Q1
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50381008 (CHEMBL2017124) Show SMILES CC(=O)Nc1ccc(NC(=O)C(O)=O)c(c1)C(=O)c1ccccc1 Show InChI InChI=1S/C17H14N2O5/c1-10(20)18-12-7-8-14(19-16(22)17(23)24)13(9-12)15(21)11-5-3-2-4-6-11/h2-9H,1H3,(H,18,20)(H,19,22)(H,23,24)	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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences& Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectr...				Bioorg Med Chem 20: 2992-9 (2012) Article DOI: 10.1016/j.bmc.2012.03.005 BindingDB Entry DOI: 10.7270/Q2CC11Q1
					More data for this Ligand-Target Pair