Compile Data Set for Download or QSAR

Found 21 hits with Last Name = 'tararina' and Initial = 'm'   

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
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM23274 ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A using SNAP-25 (141-206) as substrate by HPLC analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546871 (CHEMBL4745069) Show SMILES CS(=O)(=O)SCCCCCCN(O)C(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincu...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50048539 (CHEMBL3309328) Show SMILES CS(=O)(=O)SCCCN Show InChI InChI=1S/C4H11NO2S2/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	7.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of recombinant Clostridium botulinum N-terminal 6His-tagged BoNT/A (Met1 to Phe425 residues) catalytic domain expressed in Es...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546870 (CHEMBL4790141) Show SMILES CS(=O)(=O)SCCCCCN(O)C(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincu...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546872 (CHEMBL4761825) Show SMILES CS(=O)(=O)SCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546874 (CHEMBL4795025) Show SMILES CS(=O)(=O)SCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546876 (CHEMBL4787837) Show SMILES CS(=O)(=O)SCCCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546880 (CHEMBL4799810) Show SMILES CS(=O)(=O)SCCCCCCC(=O)NO Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546875 (CHEMBL4746123) Show SMILES CS(=O)(=O)SCCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50048539 (CHEMBL3309328) Show SMILES CS(=O)(=O)SCCCN Show InChI InChI=1S/C4H11NO2S2/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	5.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincubate...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546878 (CHEMBL4790780) Show SMILES CS(=O)(=O)SCCCCC(=O)NO Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546877 (CHEMBL4743480) Show SMILES CS(=O)(=O)SCCCCCCCN(O)C(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincu...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546879 (CHEMBL4787587) Show SMILES CS(=O)(=O)SCCCCCC(=O)NO Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546881 (CHEMBL4761785) Show SMILES CS(=O)(=O)SCCCCCCCC(=O)NO Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.98E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM23274 ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair				3D Structure (crystal)
3-hydroxyanthranilate 3,4-dioxygenase (Homo sapiens (Human))	BDBM50446510 (CHEMBL3110069) Show SMILES Cc1ccc(C(O)=O)c(N)[n+]1[O-] Show InChI InChI=1S/C7H8N2O3/c1-4-2-3-5(7(10)11)6(8)9(4)12/h2-3H,8H2,1H3,(H,10,11)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Parma Curated by ChEMBL					Assay Description Inhibition of 3-HAO in human brain homogenates using [1-14C]-3-HANA as substrate assessed as [14C]-QUIN production after 1 hr by liquid scintillation...				J Med Chem 56: 9482-95 (2014) Article DOI: 10.1021/jm401249c BindingDB Entry DOI: 10.7270/Q21N82MD
					More data for this Ligand-Target Pair
3-hydroxyanthranilate 3,4-dioxygenase (Rattus norvegicus)	BDBM50446510 (CHEMBL3110069) Show SMILES Cc1ccc(C(O)=O)c(N)[n+]1[O-] Show InChI InChI=1S/C7H8N2O3/c1-4-2-3-5(7(10)11)6(8)9(4)12/h2-3H,8H2,1H3,(H,10,11)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Parma Curated by ChEMBL					Assay Description Inhibition of 3-HAO in Sprague-Dawley rat brain homogenates using [1-14C]-3-HANA as substrate assessed as [14C]-QUIN production after 1 hr by liquid ...				J Med Chem 56: 9482-95 (2014) Article DOI: 10.1021/jm401249c BindingDB Entry DOI: 10.7270/Q21N82MD
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546873 (CHEMBL4788170) Show SMILES CCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Reversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincuba...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546871 (CHEMBL4745069) Show SMILES CS(=O)(=O)SCCCCCCN(O)C(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A intoxicated in hiPSC-derived neurons assessed as reduction in SNAP-25 cleavage using SNAP-25 as substrate ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546872 (CHEMBL4761825) Show SMILES CS(=O)(=O)SCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A intoxicated in hiPSC-derived neurons assessed as reduction in SNAP-25 cleavage using SNAP-25 as substrate ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546870 (CHEMBL4790141) Show SMILES CS(=O)(=O)SCCCCCN(O)C(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A intoxicated in hiPSC-derived neurons assessed as reduction in SNAP-25 cleavage using SNAP-25 as substrate ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair