Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50013403   

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 FKBP1A (Homo sapiens (Human))	BDBM50067004 ((S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-...) Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C28H35NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00911 BindingDB Entry DOI: 10.7270/Q22V2KW9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50335225 ((S)-1-Phenylmethanesulfonyl-piperidine-2-carboxyli...) Show SMILES COc1cc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1OC Show InChI InChI=1S/C25H33NO7S/c1-30-22-16-20(17-23(31-2)24(22)32-3)12-9-15-33-25(27)21-13-7-8-14-26(21)34(28,29)18-19-10-5-4-6-11-19/h4-6,10-11,16-17,21H,7-9,12-15,18H2,1-3H3/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00911 BindingDB Entry DOI: 10.7270/Q22V2KW9
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50565509 (CHEMBL4790993) Show SMILES C[C@H]1C[C@H](C)C(=O)C(C1)[C@H](O)CC1CC(=O)N(CC(=O)NC2C3CC4(C)CC2CC(C)(C3)C4)C(=O)C1 |r,wU:1.0,wD:3.3,9.10,TLB:25:24:21:28.31.29,30:29:21:23.24.26,20:21:28.31.29:23.24.26,20:21:26:28.29.32,31:29:21.22.23:26,THB:32:29:21:23.24.26,32:24:21:28.31.29,31:22:26:28.29.32,(-6.82,-3.14,;-6.82,-1.6,;-8.15,-.83,;-8.15,.71,;-9.49,1.48,;-6.82,1.49,;-6.82,3.03,;-5.49,.71,;-5.49,-.83,;-4.15,1.48,;-4.15,3.02,;-2.82,.71,;-1.49,1.48,;-1.49,3.02,;-.15,3.8,;-.15,5.34,;1.18,3.02,;2.52,3.79,;3.85,3.02,;3.85,1.48,;5.18,3.79,;6.52,3.02,;8.01,2.64,;8.8,4.01,;10.3,4.55,;11.07,5.88,;8.91,4.81,;8.18,3.53,;9.08,2.46,;10.44,2.06,;11.45,.89,;8.94,1.47,;11.21,3.37,;1.18,1.48,;2.52,.71,;-.15,.71,)| Show InChI	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	180	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human FKBP12 assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubated for 4 mins b...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00911 BindingDB Entry DOI: 10.7270/Q22V2KW9
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50565511 (CHEMBL4788177) Show SMILES CCC12CC3CC(C1)C(NC(=O)CN1C(=O)CC(C[C@@H](O)C4C[C@@H](C)C[C@H](C)C4=O)CC1=O)C(C3)C2 |r,wU:23.24,wD:26.27,19.20,TLB:1:2:8:5.34.4,34:33:7:5.4.3,THB:3:4:8:35.2.7,3:2:8:5.34.4,9:8:5.34.4:35.2.7,9:8:7:5.4.3,34:4:8.33.35:7,(12.61,5.88,;11.07,5.88,;10.3,4.55,;11.21,3.37,;10.44,2.06,;9.08,2.46,;8.18,3.53,;8.91,4.81,;6.52,3.02,;5.18,3.79,;3.85,3.02,;3.85,1.48,;2.52,3.79,;1.18,3.02,;-.15,3.8,;-.15,5.34,;-1.49,3.02,;-1.49,1.48,;-2.82,.71,;-4.15,1.48,;-4.15,3.02,;-5.49,.71,;-5.49,-.83,;-6.82,-1.6,;-6.82,-3.14,;-8.15,-.83,;-8.15,.71,;-9.49,1.48,;-6.82,1.49,;-6.82,3.03,;-.15,.71,;1.18,1.48,;2.52,.71,;8.01,2.64,;8.94,1.47,;8.8,4.01,)| Show InChI	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
TBA					Assay Description Inhibition of human FKBP12 assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubated for 4 mins b...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00911 BindingDB Entry DOI: 10.7270/Q22V2KW9
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50565510 (CHEMBL4794577) Show SMILES C[C@H]1C[C@H](C)C(=O)C(C1)[C@H](O)CC1CC(=O)N(CC(=O)NC2C3CC4(C)CC(O)(C3)CC2(C)C4)C(=O)C1 |r,TLB:25:24:21:29.30.27,28:27:21:33.24.23,20:21:23:29.27.26,THB:26:27:21:33.24.23,26:24:21:29.30.27,32:31:23:29.27.26,20:21:29.30.27:33.24.23,30:31:23:29.27.26,30:27:21.31.33:23| Show InChI	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	220	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human FKBP12 assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubated for 4 mins b...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00911 BindingDB Entry DOI: 10.7270/Q22V2KW9
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50565512 (CHEMBL4798300) Show SMILES C[C@H]1C[C@H](C)C(=O)C(C1)[C@H](O)CC1CC(=O)N(CC(=O)NC2C3CC4CC2CC(O)(C4)C3)C(=O)C1 |r,wU:1.0,wD:3.3,9.10,TLB:29:28:21:23.25.24,25:26:31:23.24.30,25:24:21.26.27:31,THB:30:24:21:27.28.31,30:28:21:23.25.24,20:21:23.25.24:27.28.31,20:21:31:23.24.30,(-6.82,-3.14,;-6.82,-1.6,;-8.15,-.83,;-8.15,.71,;-9.49,1.48,;-6.82,1.49,;-6.82,3.03,;-5.49,.71,;-5.49,-.83,;-4.15,1.48,;-4.15,3.02,;-2.82,.71,;-1.49,1.48,;-1.49,3.02,;-.15,3.8,;-.15,5.34,;1.18,3.02,;2.52,3.79,;3.85,3.02,;3.85,1.48,;5.18,3.79,;6.52,3.02,;8.18,3.53,;9.08,2.46,;10.44,2.06,;8.94,1.47,;8.01,2.64,;8.8,4.01,;10.3,4.55,;11.07,5.88,;11.21,3.37,;8.91,4.81,;1.18,1.48,;2.52,.71,;-.15,.71,)| Show InChI	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	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human FKBP12 assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubated for 4 mins b...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00911 BindingDB Entry DOI: 10.7270/Q22V2KW9
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50437711 (CHEMBL2409076) Show SMILES CCOC(=O)Cn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CC(=O)OCC)c3=O Show InChI InChI=1S/C22H18N2O8/c1-3-31-15(25)9-23-19(27)11-5-7-13-18-14(8-6-12(17(11)18)20(23)28)22(30)24(21(13)29)10-16(26)32-4-2/h5-8H,3-4,9-10H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human Pin1 assessed as reduction in PPIase activity using Suc-Ala-Glu-Pro-Phe-MCA as substrate measured for 20 secs by fluorescence met...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00911 BindingDB Entry DOI: 10.7270/Q22V2KW9
					More data for this Ligand-Target Pair
Outer membrane protein MIP (Legionella pneumophila)	BDBM50565509 (CHEMBL4790993) Show SMILES C[C@H]1C[C@H](C)C(=O)C(C1)[C@H](O)CC1CC(=O)N(CC(=O)NC2C3CC4(C)CC2CC(C)(C3)C4)C(=O)C1 |r,wU:1.0,wD:3.3,9.10,TLB:25:24:21:28.31.29,30:29:21:23.24.26,20:21:28.31.29:23.24.26,20:21:26:28.29.32,31:29:21.22.23:26,THB:32:29:21:23.24.26,32:24:21:28.31.29,31:22:26:28.29.32,(-6.82,-3.14,;-6.82,-1.6,;-8.15,-.83,;-8.15,.71,;-9.49,1.48,;-6.82,1.49,;-6.82,3.03,;-5.49,.71,;-5.49,-.83,;-4.15,1.48,;-4.15,3.02,;-2.82,.71,;-1.49,1.48,;-1.49,3.02,;-.15,3.8,;-.15,5.34,;1.18,3.02,;2.52,3.79,;3.85,3.02,;3.85,1.48,;5.18,3.79,;6.52,3.02,;8.01,2.64,;8.8,4.01,;10.3,4.55,;11.07,5.88,;8.91,4.81,;8.18,3.53,;9.08,2.46,;10.44,2.06,;11.45,.89,;8.94,1.47,;11.21,3.37,;1.18,1.48,;2.52,.71,;-.15,.71,)| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Legionella pneumophila Mip assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubate...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00911 BindingDB Entry DOI: 10.7270/Q22V2KW9
					More data for this Ligand-Target Pair
Outer membrane protein MIP (Legionella pneumophila)	BDBM50565510 (CHEMBL4794577) Show SMILES C[C@H]1C[C@H](C)C(=O)C(C1)[C@H](O)CC1CC(=O)N(CC(=O)NC2C3CC4(C)CC(O)(C3)CC2(C)C4)C(=O)C1 |r,TLB:25:24:21:29.30.27,28:27:21:33.24.23,20:21:23:29.27.26,THB:26:27:21:33.24.23,26:24:21:29.30.27,32:31:23:29.27.26,20:21:29.30.27:33.24.23,30:31:23:29.27.26,30:27:21.31.33:23| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Legionella pneumophila Mip assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubate...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00911 BindingDB Entry DOI: 10.7270/Q22V2KW9
					More data for this Ligand-Target Pair
Outer membrane protein MIP (Legionella pneumophila)	BDBM50565511 (CHEMBL4788177) Show SMILES CCC12CC3CC(C1)C(NC(=O)CN1C(=O)CC(C[C@@H](O)C4C[C@@H](C)C[C@H](C)C4=O)CC1=O)C(C3)C2 |r,wU:23.24,wD:26.27,19.20,TLB:1:2:8:5.34.4,34:33:7:5.4.3,THB:3:4:8:35.2.7,3:2:8:5.34.4,9:8:5.34.4:35.2.7,9:8:7:5.4.3,34:4:8.33.35:7,(12.61,5.88,;11.07,5.88,;10.3,4.55,;11.21,3.37,;10.44,2.06,;9.08,2.46,;8.18,3.53,;8.91,4.81,;6.52,3.02,;5.18,3.79,;3.85,3.02,;3.85,1.48,;2.52,3.79,;1.18,3.02,;-.15,3.8,;-.15,5.34,;-1.49,3.02,;-1.49,1.48,;-2.82,.71,;-4.15,1.48,;-4.15,3.02,;-5.49,.71,;-5.49,-.83,;-6.82,-1.6,;-6.82,-3.14,;-8.15,-.83,;-8.15,.71,;-9.49,1.48,;-6.82,1.49,;-6.82,3.03,;-.15,.71,;1.18,1.48,;2.52,.71,;8.01,2.64,;8.94,1.47,;8.8,4.01,)| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Legionella pneumophila Mip assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubate...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00911 BindingDB Entry DOI: 10.7270/Q22V2KW9
					More data for this Ligand-Target Pair
Outer membrane protein MIP (Legionella pneumophila)	BDBM50565512 (CHEMBL4798300) Show SMILES C[C@H]1C[C@H](C)C(=O)C(C1)[C@H](O)CC1CC(=O)N(CC(=O)NC2C3CC4CC2CC(O)(C4)C3)C(=O)C1 |r,wU:1.0,wD:3.3,9.10,TLB:29:28:21:23.25.24,25:26:31:23.24.30,25:24:21.26.27:31,THB:30:24:21:27.28.31,30:28:21:23.25.24,20:21:23.25.24:27.28.31,20:21:31:23.24.30,(-6.82,-3.14,;-6.82,-1.6,;-8.15,-.83,;-8.15,.71,;-9.49,1.48,;-6.82,1.49,;-6.82,3.03,;-5.49,.71,;-5.49,-.83,;-4.15,1.48,;-4.15,3.02,;-2.82,.71,;-1.49,1.48,;-1.49,3.02,;-.15,3.8,;-.15,5.34,;1.18,3.02,;2.52,3.79,;3.85,3.02,;3.85,1.48,;5.18,3.79,;6.52,3.02,;8.18,3.53,;9.08,2.46,;10.44,2.06,;8.94,1.47,;8.01,2.64,;8.8,4.01,;10.3,4.55,;11.07,5.88,;11.21,3.37,;8.91,4.81,;1.18,1.48,;2.52,.71,;-.15,.71,)| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.18E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Legionella pneumophila Mip assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubate...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00911 BindingDB Entry DOI: 10.7270/Q22V2KW9
					More data for this Ligand-Target Pair
Outer membrane protein MIP (Legionella pneumophila)	BDBM50565513 (CHEMBL4779246) Show SMILES C[C@H]1C[C@H](C)C(=O)C(C1)[C@H](O)CC1CC(=O)N(CC(=O)N(C)C(C)(C)C)C(=O)C1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.17E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Legionella pneumophila Mip assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubate...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00911 BindingDB Entry DOI: 10.7270/Q22V2KW9
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50565513 (CHEMBL4779246) Show SMILES C[C@H]1C[C@H](C)C(=O)C(C1)[C@H](O)CC1CC(=O)N(CC(=O)N(C)C(C)(C)C)C(=O)C1 |r| Show InChI	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	3.61E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human FKBP12 assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubated for 4 mins b...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00911 BindingDB Entry DOI: 10.7270/Q22V2KW9
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM31883 (9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...) Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4| Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to Pin1 (unknown origin) preincubated for 2 hrs followed by UV irradiation for 15 mins by SDS-PAGE gel based photoaffinity labelling...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00911 BindingDB Entry DOI: 10.7270/Q22V2KW9
					More data for this Ligand-Target Pair