Compile Data Set for Download or QSAR

Found 1334 hits with Last Name = 'peet' and Initial = 'np'   

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
Neutrophil elastase (Homo sapiens (Human))	BDBM50228471 (CHEMBL131548) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C38H50F3N5O8/c1-24(2)30(32(47)38(39,40)41)44-34(49)29-19-13-21-46(29)35(50)31(25(3)4)45-33(48)28(43-37(52)54-23-27-16-9-6-10-17-27)18-11-12-20-42-36(51)53-22-26-14-7-5-8-15-26/h5-10,14-17,24-25,28-31H,11-13,18-23H2,1-4H3,(H,42,51)(H,43,52)(H,44,49)(H,45,48)/t28-,29-,30-,31-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	<0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity against human leukocyte Elastase				J Med Chem 33: 394-407 (1990) BindingDB Entry DOI: 10.7270/Q26D5RZ5
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM25400 ((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	0.320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor				J Med Chem 33: 3127-30 (1991) BindingDB Entry DOI: 10.7270/Q2ZC83GN
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM81925 (8-Cyclopentyl-1,3-dimethyl-3,7-dihydro-purine-2,6-...) Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)C1CCCC1 Show InChI InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor				J Med Chem 33: 3127-30 (1991) BindingDB Entry DOI: 10.7270/Q2ZC83GN
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1 (Homo sapiens (Human))	BDBM50014738 (CHEMBL130253 | N-(Adamantyl-sulfonyl)-N-(methoxy s...) Show SMILES COC(=O)CCC(=O)NCCCC[C@H](NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F |TLB:25:24:27:19.20.21,25:20:27:26.24.23,THB:23:22:19:26.24.25,23:24:19:27.22.21| Show InChI InChI=1S/C32H49F3N4O8S/c1-19(2)27(28(42)32(33,34)35)37-29(43)24-8-6-12-39(24)30(44)23(7-4-5-11-36-25(40)9-10-26(41)47-3)38-48(45,46)31-16-20-13-21(17-31)15-22(14-20)18-31/h19-24,27,38H,4-18H2,1-3H3,(H,36,40)(H,37,43)/t20?,21?,22?,23-,24-,27-,31?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity against human Elastase				J Med Chem 33: 394-407 (1990) BindingDB Entry DOI: 10.7270/Q26D5RZ5
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50009552 (2-[6-Amino-2-(2-morpholin-4-yl-ethylamino)-purin-9...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCC3)ncnc12 |r| Show InChI InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	0.850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor				J Med Chem 33: 3127-30 (1991) BindingDB Entry DOI: 10.7270/Q2ZC83GN
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1 (Homo sapiens (Human))	BDBM50014735 ((1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isoprop...) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F Show InChI InChI=1S/C25H33F3N4O6/c1-14(2)19(20(33)25(26,27)28)31-22(35)18-11-8-12-32(18)23(36)16(4)29-21(34)15(3)30-24(37)38-13-17-9-6-5-7-10-17/h5-7,9-10,14-16,18-19H,8,11-13H2,1-4H3,(H,29,34)(H,30,37)(H,31,35)/t15-,16-,18-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity against human Elastase				J Med Chem 33: 394-407 (1990) BindingDB Entry DOI: 10.7270/Q26D5RZ5
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50014735 ((1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isoprop...) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F Show InChI InChI=1S/C25H33F3N4O6/c1-14(2)19(20(33)25(26,27)28)31-22(35)18-11-8-12-32(18)23(36)16(4)29-21(34)15(3)30-24(37)38-13-17-9-6-5-7-10-17/h5-7,9-10,14-16,18-19H,8,11-13H2,1-4H3,(H,29,34)(H,30,37)(H,31,35)/t15-,16-,18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated In vitro for inhibition of human neutrophil elastase				Bioorg Med Chem Lett 2: 1235-1238 (1992) Article DOI: 10.1016/S0960-894X(00)80220-6 BindingDB Entry DOI: 10.7270/Q2DB81SJ
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM25400 ((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding of Adenosine A2 receptor in whole rat brain membrane using [3H]CHA as a Radioligand				J Med Chem 33: 3127-30 (1991) BindingDB Entry DOI: 10.7270/Q2ZC83GN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50069667 ((S)-3-{[1-((S)-2-{(S)-2-[4-(4-Chloro-benzenesulfon...) Show SMILES COC(=O)C(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(C)C Show InChI InChI=1S/C32H38ClN5O10S/c1-17(2)25(26(39)32(45)48-5)36-30(43)24-7-6-16-38(24)31(44)19(4)35-27(40)18(3)34-28(41)20-8-10-21(11-9-20)29(42)37-49(46,47)23-14-12-22(33)13-15-23/h8-15,17-19,24-25H,6-7,16H2,1-5H3,(H,34,41)(H,35,40)(H,36,43)(H,37,42)/t18-,19-,24?,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Cinc Curated by ChEMBL					Assay Description Tested for rate of substrate hydrolysis in the presence of human neutrophil elastase				Bioorg Med Chem Lett 8: 63-4 (1999) BindingDB Entry DOI: 10.7270/Q2K936PK
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50421993 (CHEMBL2113423) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC3)ncnc12 |r| Show InChI InChI=1S/C13H17N5O4/c19-3-7-9(20)10(21)13(22-7)18-5-16-8-11(17-6-1-2-6)14-4-15-12(8)18/h4-7,9-10,13,19-21H,1-3H2,(H,14,15,17)/t7-,9-,10-,13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor				J Med Chem 33: 3127-30 (1991) BindingDB Entry DOI: 10.7270/Q2ZC83GN
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50009552 (2-[6-Amino-2-(2-morpholin-4-yl-ethylamino)-purin-9...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCC3)ncnc12 |r| Show InChI InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding of Adenosine A2 receptor in whole rat brain membrane using [3H]CHA as a Radioligand				J Med Chem 33: 3127-30 (1991) BindingDB Entry DOI: 10.7270/Q2ZC83GN
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM42467 ((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12 Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor				J Med Chem 33: 3127-30 (1991) BindingDB Entry DOI: 10.7270/Q2ZC83GN
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM81925 (8-Cyclopentyl-1,3-dimethyl-3,7-dihydro-purine-2,6-...) Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)C1CCCC1 Show InChI InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding of Adenosine A2 receptor in whole rat brain membrane using [3H]CHA as a Radioligand				J Med Chem 33: 3127-30 (1991) BindingDB Entry DOI: 10.7270/Q2ZC83GN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50281590 (CHEMBL150384 | N-(1-Benzyl-3,3,3-trifluoro-2-oxo-p...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)C(F)(F)F Show InChI InChI=1S/C35H38F8N4O6/c1-18(2)25(28(49)33(36,37)35(41,42)43)45-31(52)24-11-8-16-47(24)32(53)26(19(3)4)46-30(51)22-14-12-21(13-15-22)29(50)44-23(27(48)34(38,39)40)17-20-9-6-5-7-10-20/h5-7,9-10,12-15,18-19,23-26H,8,11,16-17H2,1-4H3,(H,44,50)(H,45,52)(H,46,51)/t23?,24-,25?,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested for its potency to inhibit human neutrophil elastase activity				Bioorg Med Chem Lett 3: 525-530 (1993) Article DOI: 10.1016/S0960-894X(01)81220-8 BindingDB Entry DOI: 10.7270/Q23778NF
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50228562 (CHEMBL321505) Show SMILES Cn1c2[nH]c(nc2c(=O)n(C)c1=O)C1CCCCC1 Show InChI InChI=1S/C13H18N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding of Adenosine A2 receptor in whole rat brain membrane using [3H]CHA as a Radioligand				J Med Chem 33: 3127-30 (1991) BindingDB Entry DOI: 10.7270/Q2ZC83GN
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM14487 ((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB PubMed	5.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor				J Med Chem 33: 3127-30 (1991) BindingDB Entry DOI: 10.7270/Q2ZC83GN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neutrophil elastase (Homo sapiens (Human))	BDBM50014732 (1-{2-[2-(5-Dimethylamino-naphthalene-1-sulfonylami...) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C29H38F3N5O6S/c1-16(2)24(25(38)29(30,31)32)34-27(40)22-13-9-15-37(22)28(41)18(4)33-26(39)17(3)35-44(42,43)23-14-8-10-19-20(23)11-7-12-21(19)36(5)6/h7-8,10-12,14,16-18,22,24,35H,9,13,15H2,1-6H3,(H,33,39)(H,34,40)/t17-,18-,22-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity against human Elastase for more active diasteriomer				J Med Chem 33: 394-407 (1990) BindingDB Entry DOI: 10.7270/Q26D5RZ5
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50008413 (8-(1-Methyl-2-phenyl-ethyl)-1,3-dipropyl-3,7-dihyd...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@H](C)Cc1ccccc1 Show InChI InChI=1S/C20H26N4O2/c1-4-11-23-18-16(19(25)24(12-5-2)20(23)26)21-17(22-18)14(3)13-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,21,22)/t14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	6.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Marion Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C				J Med Chem 36: 4015-20 (1994) BindingDB Entry DOI: 10.7270/Q23T9G92
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50008413 (8-(1-Methyl-2-phenyl-ethyl)-1,3-dipropyl-3,7-dihyd...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@H](C)Cc1ccccc1 Show InChI InChI=1S/C20H26N4O2/c1-4-11-23-18-16(19(25)24(12-5-2)20(23)26)21-17(22-18)14(3)13-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,21,22)/t14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	6.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor				J Med Chem 33: 3127-30 (1991) BindingDB Entry DOI: 10.7270/Q2ZC83GN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50014730 (CHEMBL130271 | N-(1-{1-Methyl-2-oxo-2-[2-(3,3,3-tr...) Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C22H33F3N4O7/c1-11(2)17(18(32)22(23,24)25)28-20(34)14-7-6-10-29(14)21(35)13(4)27-19(33)12(3)26-15(30)8-9-16(31)36-5/h11-14,17H,6-10H2,1-5H3,(H,26,30)(H,27,33)(H,28,34)/t12-,13-,14-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity against human Elastase for more active diasteriomer				J Med Chem 33: 394-407 (1990) BindingDB Entry DOI: 10.7270/Q26D5RZ5
					More data for this Ligand-Target Pair
Calpain-1 catalytic subunit (Homo sapiens (Human))	BDBM50073850 ((S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyr...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C=O |r| Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19?,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel, Inc. Curated by ChEMBL					Assay Description Tested for inhibitory activity against calpain.				Bioorg Med Chem Lett 9: 2365-70 (1999) BindingDB Entry DOI: 10.7270/Q2F1907J
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50014732 (1-{2-[2-(5-Dimethylamino-naphthalene-1-sulfonylami...) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C29H38F3N5O6S/c1-16(2)24(25(38)29(30,31)32)34-27(40)22-13-9-15-37(22)28(41)18(4)33-26(39)17(3)35-44(42,43)23-14-8-10-19-20(23)11-7-12-21(19)36(5)6/h7-8,10-12,14,16-18,22,24,35H,9,13,15H2,1-6H3,(H,33,39)(H,34,40)/t17-,18-,22-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated In vitro for inhibition of human neutrophil elastase				Bioorg Med Chem Lett 2: 1235-1238 (1992) Article DOI: 10.1016/S0960-894X(00)80220-6 BindingDB Entry DOI: 10.7270/Q2DB81SJ
					More data for this Ligand-Target Pair
Calpain-1 catalytic subunit (Gallus gallus)	BDBM50073850 ((S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyr...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C=O |r| Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19?,20-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel, Inc. Curated by ChEMBL					Assay Description Inhibitory activity against chicken gizzard smooth muscle calpain				Bioorg Med Chem Lett 9: 139-40 (1999) BindingDB Entry DOI: 10.7270/Q2DN4476
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50012199 ((R isomer)10-(1-Hydroxy-2-iodo-ethyl)-13-methyl-1,...) Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C(O)CI)C1CCC2=O |t:8| Show InChI InChI=1S/C20H27IO3/c1-19-8-7-16-14(15(19)4-5-17(19)23)3-2-12-10-13(22)6-9-20(12,16)18(24)11-21/h10,14-16,18,24H,2-9,11H2,1H3/t14?,15?,16?,18?,19-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Marion Merrell Dow Research Institute Curated by ChEMBL					Assay Description Inhibition of binding to human Placental Cytochrome P450 19A1				J Med Chem 34: 1748-50 (1991) BindingDB Entry DOI: 10.7270/Q2F76BH6
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM82015 (1,3-Dimethyl-8-phenyl-3,9-dihydro-purine-2,6-dione...) Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccccc1 Show InChI InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor				J Med Chem 33: 3127-30 (1991) BindingDB Entry DOI: 10.7270/Q2ZC83GN
					More data for this Ligand-Target Pair
S-formylglutathione hydrolase (Sus scrofa)	BDBM50069665 ((E)-2-Acetoxy-3-{[(S)-1-((S)-2-{(S)-2-[4-(4-chloro...) Show SMILES COC(=O)C(\OC(C)=O)=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(C)C Show InChI InChI=1S/C34H40ClN5O11S/c1-18(2)27(28(34(47)50-6)51-21(5)41)38-32(45)26-8-7-17-40(26)33(46)20(4)37-29(42)19(3)36-30(43)22-9-11-23(12-10-22)31(44)39-52(48,49)25-15-13-24(35)14-16-25/h9-16,18-20,26H,7-8,17H2,1-6H3,(H,36,43)(H,37,42)(H,38,45)(H,39,44)/b28-27+/t19-,20-,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Cinc Curated by ChEMBL					Assay Description Tested for inhibition of substrate hydrolysis in the presence of porcine kidney esterase at a concentration of 10 nM				Bioorg Med Chem Lett 8: 63-4 (1999) BindingDB Entry DOI: 10.7270/Q2K936PK
					More data for this Ligand-Target Pair
S-formylglutathione hydrolase (Sus scrofa)	BDBM50069665 ((E)-2-Acetoxy-3-{[(S)-1-((S)-2-{(S)-2-[4-(4-chloro...) Show SMILES COC(=O)C(\OC(C)=O)=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(C)C Show InChI InChI=1S/C34H40ClN5O11S/c1-18(2)27(28(34(47)50-6)51-21(5)41)38-32(45)26-8-7-17-40(26)33(46)20(4)37-29(42)19(3)36-30(43)22-9-11-23(12-10-22)31(44)39-52(48,49)25-15-13-24(35)14-16-25/h9-16,18-20,26H,7-8,17H2,1-6H3,(H,36,43)(H,37,42)(H,38,45)(H,39,44)/b28-27+/t19-,20-,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Cinc Curated by ChEMBL					Assay Description pA2 value towards endothelin receptor A was determined as functional ETA antagonism				Bioorg Med Chem Lett 8: 63-4 (1999) BindingDB Entry DOI: 10.7270/Q2K936PK
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50014730 (CHEMBL130271 | N-(1-{1-Methyl-2-oxo-2-[2-(3,3,3-tr...) Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C22H33F3N4O7/c1-11(2)17(18(32)22(23,24)25)28-20(34)14-7-6-10-29(14)21(35)13(4)27-19(33)12(3)26-15(30)8-9-16(31)36-5/h11-14,17H,6-10H2,1-5H3,(H,26,30)(H,27,33)(H,28,34)/t12-,13-,14-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated In vitro for inhibition of human neutrophil elastase				Bioorg Med Chem Lett 2: 1235-1238 (1992) Article DOI: 10.1016/S0960-894X(00)80220-6 BindingDB Entry DOI: 10.7270/Q2DB81SJ
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1/2A (Sus scrofa (Pig))	BDBM50014738 (CHEMBL130253 | N-(Adamantyl-sulfonyl)-N-(methoxy s...) Show SMILES COC(=O)CCC(=O)NCCCC[C@H](NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F |TLB:25:24:27:19.20.21,25:20:27:26.24.23,THB:23:22:19:26.24.25,23:24:19:27.22.21| Show InChI InChI=1S/C32H49F3N4O8S/c1-19(2)27(28(42)32(33,34)35)37-29(43)24-8-6-12-39(24)30(44)23(7-4-5-11-36-25(40)9-10-26(41)47-3)38-48(45,46)31-16-20-13-21(17-31)15-22(14-20)18-31/h19-24,27,38H,4-18H2,1-3H3,(H,36,40)(H,37,43)/t20?,21?,22?,23-,24-,27-,31?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity for porcine Elastase				J Med Chem 33: 394-407 (1990) BindingDB Entry DOI: 10.7270/Q26D5RZ5
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50281589 (5N-(1-benzyl-3,3,3-trifluoro-2-oxopropyl)-1-[3-met...) Show SMILES CC(C)[C@@H](NC(=O)c1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F Show InChI InChI=1S/C45H54F8N6O8/c1-23(2)32(36(61)43(46,47)45(51,52)53)55-40(65)31-15-11-21-59(31)42(67)34(25(5)6)57-38(63)28-18-16-27(17-19-28)37(62)56-33(24(3)4)41(66)58-20-10-14-30(58)39(64)54-29(35(60)44(48,49)50)22-26-12-8-7-9-13-26/h7-9,12-13,16-19,23-25,29-34H,10-11,14-15,20-22H2,1-6H3,(H,54,64)(H,55,65)(H,56,62)(H,57,63)/t29?,30-,31+,32?,33-,34+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested for its potency to inhibit human neutrophil elastase activity				Bioorg Med Chem Lett 3: 525-530 (1993) Article DOI: 10.1016/S0960-894X(01)81220-8 BindingDB Entry DOI: 10.7270/Q23778NF
					More data for this Ligand-Target Pair
Chymotrypsinogen B (Homo sapiens (Human))	BDBM50014743 (CHEMBL132171 | N-(1-{2-[2-(1-Benzyl-3,3,3-trifluor...) Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F Show InChI InChI=1S/C26H33F3N4O7/c1-15(30-20(34)11-12-21(35)40-3)23(37)31-16(2)25(39)33-13-7-10-19(33)24(38)32-18(22(36)26(27,28)29)14-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-19H,7,10-14H2,1-3H3,(H,30,34)(H,31,37)(H,32,38)/t15-,16-,18-,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity against alpha-chymotrypsin				J Med Chem 33: 394-407 (1990) BindingDB Entry DOI: 10.7270/Q26D5RZ5
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50065147 ((S)-1-{(S)-3-Methyl-2-[4-(morpholine-4-carbonyl)-b...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)C(F)(F)C(F)(F)F Show InChI InChI=1S/C30H37F7N4O6/c1-16(2)21(23(42)28(31,32)29(33,34)30(35,36)37)38-25(44)20-6-5-11-41(20)27(46)22(17(3)4)39-24(43)18-7-9-19(10-8-18)26(45)40-12-14-47-15-13-40/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,38,44)(H,39,43)/t20-,21?,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Inc. Curated by ChEMBL					Assay Description Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.				J Med Chem 41: 2461-80 (1998) Article DOI: 10.1021/jm970812e BindingDB Entry DOI: 10.7270/Q23X85S8
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50035495 ((S)-1-{(S)-3-Methyl-2-[4-(morpholine-4-carbonyl)-b...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)C(F)(F)F Show InChI InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21?,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Inc. Curated by ChEMBL					Assay Description Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.				J Med Chem 41: 2461-80 (1998) Article DOI: 10.1021/jm970812e BindingDB Entry DOI: 10.7270/Q23X85S8
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50065158 ((R)-4-Benzyloxy-1-{(S)-3-methyl-2-[4-(morpholine-4...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CC(C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)C(F)(F)F)OCc1ccccc1 Show InChI InChI=1S/C36H43F5N4O7/c1-21(2)28(30(46)35(37,38)36(39,40)41)42-32(48)27-18-26(52-20-23-8-6-5-7-9-23)19-45(27)34(50)29(22(3)4)43-31(47)24-10-12-25(13-11-24)33(49)44-14-16-51-17-15-44/h5-13,21-22,26-29H,14-20H2,1-4H3,(H,42,48)(H,43,47)/t26?,27-,28?,29+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Hoechst Marion Roussel Inc. Curated by ChEMBL					Assay Description Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.				J Med Chem 41: 2461-80 (1998) Article DOI: 10.1021/jm970812e BindingDB Entry DOI: 10.7270/Q23X85S8
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM82015 (1,3-Dimethyl-8-phenyl-3,9-dihydro-purine-2,6-dione...) Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccccc1 Show InChI InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding of Adenosine A2 receptor in whole rat brain membrane using [3H]CHA as a Radioligand				J Med Chem 33: 3127-30 (1991) BindingDB Entry DOI: 10.7270/Q2ZC83GN
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50043209 (8-(1-Phenyl-propyl)-1,3-dipropyl-3,9-dihydro-purin...) Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@H](CC)c1ccccc1 Show InChI InChI=1S/C20H26N4O2/c1-4-12-23-18-16(19(25)24(13-5-2)20(23)26)21-17(22-18)15(6-3)14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3,(H,21,22)/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	23.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Marion Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C				J Med Chem 36: 4015-20 (1994) BindingDB Entry DOI: 10.7270/Q23T9G92
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8503 ((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...) Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CCOCC1)C(=O)NO |r| Show InChI InChI=1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Microbiotix, Inc. Curated by ChEMBL					Assay Description Competitive inhibition of Bacillus anthracis recombinant lethal factor expressed in Escherichia coli by linear double-reciprocal plot analysis				Bioorg Med Chem 22: 419-34 (2013) Article DOI: 10.1016/j.bmc.2013.11.009 BindingDB Entry DOI: 10.7270/Q2QV3NZ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50043214 (8-(1-Phenyl-ethyl)-1,3-dipropyl-3,9-dihydro-purine...) Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@H](C)c1ccccc1 Show InChI InChI=1S/C19H24N4O2/c1-4-11-22-17-15(18(24)23(12-5-2)19(22)25)20-16(21-17)13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,20,21)/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	25.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Marion Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C				J Med Chem 36: 4015-20 (1994) BindingDB Entry DOI: 10.7270/Q23T9G92
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1/2A (Sus scrofa (Pig))	BDBM50014747 (3-[(1-{2-[(1-Acetyl-pyrrolidine-2-carbonyl)-amino]...) Show SMILES COC(=O)C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O Show InChI InChI=1S/C20H30N4O7/c1-11(16(26)20(30)31-4)21-18(28)15-8-6-10-24(15)19(29)12(2)22-17(27)14-7-5-9-23(14)13(3)25/h11-12,14-15H,5-10H2,1-4H3,(H,21,28)(H,22,27)/t11-,12-,14-,15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity against rat Cathepsin G				J Med Chem 33: 394-407 (1990) BindingDB Entry DOI: 10.7270/Q26D5RZ5
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1/2A (Sus scrofa (Pig))	BDBM50014736 ((1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isoprop...) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C22H35F3N4O6/c1-11(2)15(16(30)22(23,24)25)28-18(32)14-9-8-10-29(14)19(33)13(4)26-17(31)12(3)27-20(34)35-21(5,6)7/h11-15H,8-10H2,1-7H3,(H,26,31)(H,27,34)(H,28,32)/t12-,13-,14-,15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity for porcine Elastase				J Med Chem 33: 394-407 (1990) BindingDB Entry DOI: 10.7270/Q26D5RZ5
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50011216 (1-Methyl-8-(1-methyl-2-phenyl-ethyl)-1,3-dipropyl-...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C(C)Cc1ccccc1 Show InChI InChI=1S/C20H26N4O2/c1-4-11-23-18-16(19(25)24(12-5-2)20(23)26)21-17(22-18)14(3)13-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	32.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Marion Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C				J Med Chem 36: 4015-20 (1994) BindingDB Entry DOI: 10.7270/Q23T9G92
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1/2A (Sus scrofa (Pig))	BDBM50014730 (CHEMBL130271 | N-(1-{1-Methyl-2-oxo-2-[2-(3,3,3-tr...) Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C22H33F3N4O7/c1-11(2)17(18(32)22(23,24)25)28-20(34)14-7-6-10-29(14)21(35)13(4)27-19(33)12(3)26-15(30)8-9-16(31)36-5/h11-14,17H,6-10H2,1-5H3,(H,26,30)(H,27,33)(H,28,34)/t12-,13-,14-,17-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity for porcine Elastase				J Med Chem 33: 394-407 (1990) BindingDB Entry DOI: 10.7270/Q26D5RZ5
					More data for this Ligand-Target Pair
Calpain-1 catalytic subunit (Homo sapiens (Human))	BDBM50080206 (CHEMBL311735 | [1-((4S,5R)-4-Benzyl-5-hydroxy-oxaz...) Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CO[C@@H](O)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C23H28N2O5/c1-16(2)20(24-23(28)29-14-18-11-7-4-8-12-18)21(26)25-15-30-22(27)19(25)13-17-9-5-3-6-10-17/h3-12,16,19-20,22,27H,13-15H2,1-2H3,(H,24,28)/t19-,20?,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel, Inc. Curated by ChEMBL					Assay Description Tested for inhibitory activity against calpain.				Bioorg Med Chem Lett 9: 2365-70 (1999) BindingDB Entry DOI: 10.7270/Q2F1907J
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50011216 (1-Methyl-8-(1-methyl-2-phenyl-ethyl)-1,3-dipropyl-...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C(C)Cc1ccccc1 Show InChI InChI=1S/C20H26N4O2/c1-4-11-23-18-16(19(25)24(12-5-2)20(23)26)21-17(22-18)14(3)13-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor				J Med Chem 33: 3127-30 (1991) BindingDB Entry DOI: 10.7270/Q2ZC83GN
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50011222 (8-(1-Phenyl-propyl)-1,3-dipropyl-3,7-dihydro-purin...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C(CC)c1ccccc1 Show InChI InChI=1S/C20H26N4O2/c1-4-12-23-18-16(19(25)24(13-5-2)20(23)26)21-17(22-18)15(6-3)14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	33.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Marion Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C				J Med Chem 36: 4015-20 (1994) BindingDB Entry DOI: 10.7270/Q23T9G92
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50065157 ((R)-1-{(S)-3-Methyl-2-[4-(morpholine-4-carbonyl)-b...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CC[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)C(F)(F)F Show InChI InChI=1S/C28H35F5N4O6/c1-15(2)20(22(38)27(29,30)28(31,32)33)34-24(40)19-9-10-37(19)26(42)21(16(3)4)35-23(39)17-5-7-18(8-6-17)25(41)36-11-13-43-14-12-36/h5-8,15-16,19-21H,9-14H2,1-4H3,(H,34,40)(H,35,39)/t19-,20?,21+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Inc. Curated by ChEMBL					Assay Description Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.				J Med Chem 41: 2461-80 (1998) Article DOI: 10.1021/jm970812e BindingDB Entry DOI: 10.7270/Q23X85S8
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50065161 (Acetic acid 1-{(S)-3-methyl-2-[4-(morpholine-4-car...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CC(CC1C(=O)NC(C(C)C)C(=O)C(F)(F)C(F)(F)F)OC(C)=O Show InChI InChI=1S/C31H39F5N4O8/c1-16(2)23(25(42)30(32,33)31(34,35)36)37-27(44)22-14-21(48-18(5)41)15-40(22)29(46)24(17(3)4)38-26(43)19-6-8-20(9-7-19)28(45)39-10-12-47-13-11-39/h6-9,16-17,21-24H,10-15H2,1-5H3,(H,37,44)(H,38,43)/t21?,22?,23?,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Hoechst Marion Roussel Inc. Curated by ChEMBL					Assay Description Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.				J Med Chem 41: 2461-80 (1998) Article DOI: 10.1021/jm970812e BindingDB Entry DOI: 10.7270/Q23X85S8
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50280125 ((1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isoprop...) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NCC(=O)OC(C)(C)C)C(=O)C(F)(F)F |r| Show InChI InChI=1S/C23H37F3N4O6/c1-12(2)17(18(32)23(24,25)26)29-20(34)15-9-8-10-30(15)21(35)14(4)28-19(33)13(3)27-11-16(31)36-22(5,6)7/h12-15,17,27H,8-11H2,1-7H3,(H,28,33)(H,29,34)/t13-,14-,15-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	44	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated In vitro for inhibition of human neutrophil elastase				Bioorg Med Chem Lett 2: 1235-1238 (1992) Article DOI: 10.1016/S0960-894X(00)80220-6 BindingDB Entry DOI: 10.7270/Q2DB81SJ
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1 (Homo sapiens (Human))	BDBM50014736 ((1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isoprop...) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C22H35F3N4O6/c1-11(2)15(16(30)22(23,24)25)28-18(32)14-9-8-10-29(14)19(33)13(4)26-17(31)12(3)27-20(34)35-21(5,6)7/h11-15H,8-10H2,1-7H3,(H,26,31)(H,27,34)(H,28,32)/t12-,13-,14-,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	44	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity against human Elastase				J Med Chem 33: 394-407 (1990) BindingDB Entry DOI: 10.7270/Q26D5RZ5
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50043212 (8-(1-Phenyl-ethyl)-1,3-dipropyl-3,9-dihydro-purine...) Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)C(C)c1ccccc1 Show InChI InChI=1S/C19H24N4O2/c1-4-11-22-17-15(18(24)23(12-5-2)19(22)25)20-16(21-17)13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	49.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Marion Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C				J Med Chem 36: 4015-20 (1994) BindingDB Entry DOI: 10.7270/Q23T9G92
					More data for this Ligand-Target Pair

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