Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50011279   

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)	BDBM50518231 (CHEMBL597248 | GNF-Pf-4180 | MMV006169) Show SMILES C(Nc1nc(Nc2ccccc2)nc2ccccc12)c1ccccc1 Show InChI InChI=1S/C21H18N4/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Burk plot analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50546138 (CHEMBL4793916) Show SMILES Cl.Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Burk plot analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50546136 (CHEMBL531738) Show SMILES Cn1c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)cc2n(C)c1=O Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Mixed inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris by Lineweaver-Burk plot analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50546137 (CHEMBL582420 | MMV019202 | TCMDC-123752) Show SMILES CCOc1cccc(c1)C(=O)Nc1ccc(cc1)-c1nc2ccccc2[nH]1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins without preincubation by f...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50546139 (CHEMBL533921 | MMV666072 | TCMDC-124653) Show SMILES COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured ...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50518231 (CHEMBL597248 | GNF-Pf-4180 | MMV006169) Show SMILES C(Nc1nc(Nc2ccccc2)nc2ccccc12)c1ccccc1 Show InChI InChI=1S/C21H18N4/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins without preincubation by f...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50546139 (CHEMBL533921 | MMV666072 | TCMDC-124653) Show SMILES COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate preincubated for 10 mins followed by ...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50546138 (CHEMBL4793916) Show SMILES Cl.Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins without preincubation by f...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50518231 (CHEMBL597248 | GNF-Pf-4180 | MMV006169) Show SMILES C(Nc1nc(Nc2ccccc2)nc2ccccc12)c1ccccc1 Show InChI InChI=1S/C21H18N4/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate and measured at 12 sec interval for 5...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50546136 (CHEMBL531738) Show SMILES Cn1c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)cc2n(C)c1=O Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate preincubated for 10 mins followed by ...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50546136 (CHEMBL531738) Show SMILES Cn1c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)cc2n(C)c1=O Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured ...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50546138 (CHEMBL4793916) Show SMILES Cl.Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate and measured at 12 sec interval for 5...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50546136 (CHEMBL531738) Show SMILES Cn1c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)cc2n(C)c1=O Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.45E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins without preincubation by f...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair