Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50006719   

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
Papain (Carica papaya)	BDBM16510 ((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...) Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(O)=O |r| Show InChI InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	6.8	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C				J Med Chem 39: 3357-66 (1996) Article DOI: 10.1021/jm950445b BindingDB Entry DOI: 10.7270/Q2B56HTP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Papain (Carica papaya)	BDBM50052695 ((2S,3S)-Oxirane-2,3-dicarboxylic acid 2-hydroxyami...) Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)NO Show InChI InChI=1S/C15H27N3O5/c1-8(2)5-6-16-13(19)10(7-9(3)4)17-14(20)11-12(23-11)15(21)18-22/h8-12,22H,5-7H2,1-4H3,(H,16,19)(H,17,20)(H,18,21)/t10-,11-,12-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	6.8	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C				J Med Chem 39: 3357-66 (1996) Article DOI: 10.1021/jm950445b BindingDB Entry DOI: 10.7270/Q2B56HTP
					More data for this Ligand-Target Pair
Papain (Carica papaya)	BDBM50052696 ((2S,3S)-Oxirane-2,3-dicarboxylic acid 2-amide 3-{[...) Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(N)=O Show InChI InChI=1S/C15H27N3O4/c1-8(2)5-6-17-14(20)10(7-9(3)4)18-15(21)12-11(22-12)13(16)19/h8-12H,5-7H2,1-4H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,11-,12-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	5.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	6.8	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C				J Med Chem 39: 3357-66 (1996) Article DOI: 10.1021/jm950445b BindingDB Entry DOI: 10.7270/Q2B56HTP
					More data for this Ligand-Target Pair
Papain (Carica papaya)	BDBM50052693 ((2S,3S)-3-[(S)-3-Methyl-1-(3-methyl-butylcarbamoyl...) Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C |r| Show InChI InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	5.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	6.8	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C				J Med Chem 39: 3357-66 (1996) Article DOI: 10.1021/jm950445b BindingDB Entry DOI: 10.7270/Q2B56HTP
					More data for this Ligand-Target Pair
Papain (Carica papaya)	BDBM50052697 ((2S,3S)-3-Acetyl-oxirane-2-carboxylic acid [(S)-3-...) Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(C)=O Show InChI InChI=1S/C16H28N2O4/c1-9(2)6-7-17-15(20)12(8-10(3)4)18-16(21)14-13(22-14)11(5)19/h9-10,12-14H,6-8H2,1-5H3,(H,17,20)(H,18,21)/t12-,13+,14-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.70E+5	n/a	n/a	n/a	n/a	n/a	n/a	6.8	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C				J Med Chem 39: 3357-66 (1996) Article DOI: 10.1021/jm950445b BindingDB Entry DOI: 10.7270/Q2B56HTP
					More data for this Ligand-Target Pair
Papain (Carica papaya)	BDBM50052694 ((2S,3R)-3-Hydroxymethyl-oxirane-2-carboxylic acid ...) Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1CO Show InChI InChI=1S/C15H28N2O4/c1-9(2)5-6-16-14(19)11(7-10(3)4)17-15(20)13-12(8-18)21-13/h9-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)/t11-,12+,13-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	4.40E+6	n/a	n/a	n/a	n/a	n/a	n/a	6.8	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C				J Med Chem 39: 3357-66 (1996) Article DOI: 10.1021/jm950445b BindingDB Entry DOI: 10.7270/Q2B56HTP
					More data for this Ligand-Target Pair