Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50001087   

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
Pepsin A (Porcine)	BDBM50012624 (3-hydroxy-4-[2-methyl-1-[2-methyl-1-benzyloxycarbo...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC(C(O)CC(O)=O)c1ccccc1 Show InChI InChI=1S/C28H37N3O7/c1-17(2)23(26(35)30-25(21(32)15-22(33)34)20-13-9-6-10-14-20)29-27(36)24(18(3)4)31-28(37)38-16-19-11-7-5-8-12-19/h5-14,17-18,21,23-25,32H,15-16H2,1-4H3,(H,29,36)(H,30,35)(H,31,37)(H,33,34)/t21?,23-,24-,25?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the apparent inhibition constant at pepsin				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012623 (3-hydroxy-6-methyl-4-[2-methyl-1-[2-methyl-1-benzy...) Show SMILES CC(C)CC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(O)=O Show InChI InChI=1S/C26H41N3O7/c1-15(2)12-19(20(30)13-21(31)32)27-24(33)22(16(3)4)28-25(34)23(17(5)6)29-26(35)36-14-18-10-8-7-9-11-18/h7-11,15-17,19-20,22-23,30H,12-14H2,1-6H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t19?,20?,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the apparent inhibition constant at pepsin				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM912 ((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PubMed	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012626 (3-hydroxy-4-[2-methyl-1-[2-methyl-1-benzyloxycarbo...) Show SMILES CCCCC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(O)=O Show InChI InChI=1S/C26H41N3O7/c1-6-7-13-19(20(30)14-21(31)32)27-24(33)22(16(2)3)28-25(34)23(17(4)5)29-26(35)36-15-18-11-9-8-10-12-18/h8-12,16-17,19-20,22-23,30H,6-7,13-15H2,1-5H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t19?,20?,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the apparent inhibition constant at pepsin				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012622 (3-hydroxy-4-[2-methyl-1-[2-methyl-1-benzyloxycarbo...) Show SMILES CCCCC(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(O)=O Show InChI InChI=1S/C26H41N3O7/c1-6-7-13-19(20(30)14-21(31)32)27-24(33)22(16(2)3)28-25(34)23(17(4)5)29-26(35)36-15-18-11-9-8-10-12-18/h8-12,16-17,19-20,22-23,30H,6-7,13-15H2,1-5H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t19?,20?,22-,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the apparent inhibition constant at pepsin				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012618 (3-hydroxy-6-methyl-4-[2-methyl-1-[2-methyl-1-benzy...) Show SMILES CC(C)CC(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(O)=O Show InChI InChI=1S/C26H41N3O7/c1-15(2)12-19(20(30)13-21(31)32)27-24(33)22(16(3)4)28-25(34)23(17(5)6)29-26(35)36-14-18-10-8-7-9-11-18/h7-11,15-17,19-20,22-23,30H,12-14H2,1-6H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t19?,20?,22-,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.0390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the apparent inhibition constant at pepsin				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012621 (3-hydroxy-4-[2-methyl-1-[2-methyl-1-benzyloxycarbo...) Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC(C(O)CC(O)=O)c1ccccc1 Show InChI InChI=1S/C28H37N3O7/c1-17(2)23(26(35)30-25(21(32)15-22(33)34)20-13-9-6-10-14-20)29-27(36)24(18(3)4)31-28(37)38-16-19-11-7-5-8-12-19/h5-14,17-18,21,23-25,32H,15-16H2,1-4H3,(H,29,36)(H,30,35)(H,31,37)(H,33,34)/t21?,23-,24+,25?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.346	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the apparent inhibition constant at pepsin				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012620 (3-hydroxy-4-(4-hydroxyphenyl)-4-[2-methyl-1-[2-met...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC(C(O)CC(O)=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H37N3O8/c1-16(2)23(26(36)30-25(21(33)14-22(34)35)19-10-12-20(32)13-11-19)29-27(37)24(17(3)4)31-28(38)39-15-18-8-6-5-7-9-18/h5-13,16-17,21,23-25,32-33H,14-15H2,1-4H3,(H,29,37)(H,30,36)(H,31,38)(H,34,35)/t21?,23-,24-,25?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	1.13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012619 (3-hydroxy-4-(4-hydroxyphenyl)-4-[2-methyl-1-[2-met...) Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC(C(O)CC(O)=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H37N3O8/c1-16(2)23(26(36)30-25(21(33)14-22(34)35)19-10-12-20(32)13-11-19)29-27(37)24(17(3)4)31-28(38)39-15-18-8-6-5-7-9-18/h5-13,16-17,21,23-25,32-33H,14-15H2,1-4H3,(H,29,37)(H,30,36)(H,31,38)(H,34,35)/t21?,23-,24+,25?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	1.54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM912 ((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012626 (3-hydroxy-4-[2-methyl-1-[2-methyl-1-benzyloxycarbo...) Show SMILES CCCCC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(O)=O Show InChI InChI=1S/C26H41N3O7/c1-6-7-13-19(20(30)14-21(31)32)27-24(33)22(16(2)3)28-25(34)23(17(4)5)29-26(35)36-15-18-11-9-8-10-12-18/h8-12,16-17,19-20,22-23,30H,6-7,13-15H2,1-5H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t19?,20?,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012623 (3-hydroxy-6-methyl-4-[2-methyl-1-[2-methyl-1-benzy...) Show SMILES CC(C)CC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(O)=O Show InChI InChI=1S/C26H41N3O7/c1-15(2)12-19(20(30)13-21(31)32)27-24(33)22(16(3)4)28-25(34)23(17(5)6)29-26(35)36-14-18-10-8-7-9-11-18/h7-11,15-17,19-20,22-23,30H,12-14H2,1-6H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t19?,20?,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012624 (3-hydroxy-4-[2-methyl-1-[2-methyl-1-benzyloxycarbo...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC(C(O)CC(O)=O)c1ccccc1 Show InChI InChI=1S/C28H37N3O7/c1-17(2)23(26(35)30-25(21(32)15-22(33)34)20-13-9-6-10-14-20)29-27(36)24(18(3)4)31-28(37)38-16-19-11-7-5-8-12-19/h5-14,17-18,21,23-25,32H,15-16H2,1-4H3,(H,29,36)(H,30,35)(H,31,37)(H,33,34)/t21?,23-,24-,25?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012622 (3-hydroxy-4-[2-methyl-1-[2-methyl-1-benzyloxycarbo...) Show SMILES CCCCC(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(O)=O Show InChI InChI=1S/C26H41N3O7/c1-6-7-13-19(20(30)14-21(31)32)27-24(33)22(16(2)3)28-25(34)23(17(4)5)29-26(35)36-15-18-11-9-8-10-12-18/h8-12,16-17,19-20,22-23,30H,6-7,13-15H2,1-5H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t19?,20?,22-,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.77E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012618 (3-hydroxy-6-methyl-4-[2-methyl-1-[2-methyl-1-benzy...) Show SMILES CC(C)CC(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(O)=O Show InChI InChI=1S/C26H41N3O7/c1-15(2)12-19(20(30)13-21(31)32)27-24(33)22(16(3)4)28-25(34)23(17(5)6)29-26(35)36-14-18-10-8-7-9-11-18/h7-11,15-17,19-20,22-23,30H,12-14H2,1-6H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t19?,20?,22-,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.94E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012621 (3-hydroxy-4-[2-methyl-1-[2-methyl-1-benzyloxycarbo...) Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC(C(O)CC(O)=O)c1ccccc1 Show InChI InChI=1S/C28H37N3O7/c1-17(2)23(26(35)30-25(21(32)15-22(33)34)20-13-9-6-10-14-20)29-27(36)24(18(3)4)31-28(37)38-16-19-11-7-5-8-12-19/h5-14,17-18,21,23-25,32H,15-16H2,1-4H3,(H,29,36)(H,30,35)(H,31,37)(H,33,34)/t21?,23-,24+,25?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.46E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012620 (3-hydroxy-4-(4-hydroxyphenyl)-4-[2-methyl-1-[2-met...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC(C(O)CC(O)=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H37N3O8/c1-16(2)23(26(36)30-25(21(33)14-22(34)35)19-10-12-20(32)13-11-19)29-27(37)24(17(3)4)31-28(38)39-15-18-8-6-5-7-9-18/h5-13,16-17,21,23-25,32-33H,14-15H2,1-4H3,(H,29,37)(H,30,36)(H,31,38)(H,34,35)/t21?,23-,24-,25?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.13E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50012619 (3-hydroxy-4-(4-hydroxyphenyl)-4-[2-methyl-1-[2-met...) Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC(C(O)CC(O)=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H37N3O8/c1-16(2)23(26(36)30-25(21(33)14-22(34)35)19-10-12-20(32)13-11-19)29-27(37)24(17(3)4)31-28(38)39-15-18-8-6-5-7-9-18/h5-13,16-17,21,23-25,32-33H,14-15H2,1-4H3,(H,29,37)(H,30,36)(H,31,38)(H,34,35)/t21?,23-,24+,25?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.54E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.				J Med Chem 34: 2298-300 (1991) BindingDB Entry DOI: 10.7270/Q28G8JPJ
					More data for this Ligand-Target Pair