Compile Data Set for Download or QSAR

Found 60 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50046554   

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
Cruzipain (Trypanosoma cruzi)	BDBM50514681 (CHEMBL4524680) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\c1ncccn1)OCc1ccccc1 |r| Show InChI InChI=1S/C32H32N4O3/c37-31(35-28(18-17-25-11-4-1-5-12-25)19-20-30-33-21-10-22-34-30)29(23-26-13-6-2-7-14-26)36-32(38)39-24-27-15-8-3-9-16-27/h1-16,19-22,28-29H,17-18,23-24H2,(H,35,37)(H,36,38)/b20-19+/t28-,29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to ...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078 BindingDB Entry DOI: 10.7270/Q2PV6PQD
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50514676 (CHEMBL4519086) Show SMILES C[n+]1ccccc1\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C34H35N3O3/c1-37-24-12-11-19-31(37)23-22-30(21-20-27-13-5-2-6-14-27)35-33(38)32(25-28-15-7-3-8-16-28)36-34(39)40-26-29-17-9-4-10-18-29/h2-19,22-24,30,32H,20-21,25-26H2,1H3,(H-,35,36,38,39)/p+1/b23-22+/t30-,32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of human Cathepsin B assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078 BindingDB Entry DOI: 10.7270/Q2PV6PQD
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50514678 (CHEMBL4442418) Show SMILES NC(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C28H29N3O4/c29-26(32)17-16-24(18-21-10-4-1-5-11-21)30-27(33)25(19-22-12-6-2-7-13-22)31-28(34)35-20-23-14-8-3-9-15-23/h1-17,24-25H,18-20H2,(H2,29,32)(H,30,33)(H,31,34)/b17-16+/t24-,25+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to ...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078 BindingDB Entry DOI: 10.7270/Q2PV6PQD
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50514674 (CHEMBL4553211) Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)\C=C\c1ncccn1 |r| Show InChI InChI=1S/C25H26N4O3/c1-19(13-14-23-26-15-8-16-27-23)28-24(30)22(17-20-9-4-2-5-10-20)29-25(31)32-18-21-11-6-3-7-12-21/h2-16,19,22H,17-18H2,1H3,(H,28,30)(H,29,31)/b14-13+/t19-,22-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to ...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078 BindingDB Entry DOI: 10.7270/Q2PV6PQD
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50514696 (CHEMBL4450394) Show SMILES [I-].C[n+]1ccc(\C=C\[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 |r| Show InChI InChI=1S/C33H33N3O3.HI/c1-36-21-19-26(20-22-36)17-18-30(23-27-11-5-2-6-12-27)34-32(37)31(24-28-13-7-3-8-14-28)35-33(38)39-25-29-15-9-4-10-16-29;/h2-22,30-31H,23-25H2,1H3,(H-,34,35,37,38);1H/b18-17+;/t30-,31+;/m1./s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to ...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078 BindingDB Entry DOI: 10.7270/Q2PV6PQD
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:31.34| Show InChI InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of human Cathepsin L using Cbz-Phe-Arg-AMC as substrate by fluorescence assay				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078 BindingDB Entry DOI: 10.7270/Q2PV6PQD
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:31.34| Show InChI InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by spectrofluorometric assay				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078 BindingDB Entry DOI: 10.7270/Q2PV6PQD
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:31.34| Show InChI InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of recombinant human Cathepsin S expressed in Escherichia coli using Cbz-Phe-Arg-AMC as substrate by fluorescence assay				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078 BindingDB Entry DOI: 10.7270/Q2PV6PQD
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:31.34| Show InChI InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078 BindingDB Entry DOI: 10.7270/Q2PV6PQD
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:31.34| Show InChI InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of human Cathepsin B using Cbz-Phe-Arg-AMC as substrate by fluorescence assay				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078 BindingDB Entry DOI: 10.7270/Q2PV6PQD
					More data for this Ligand-Target Pair

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