Compile Data Set for Download or QSAR

Found 34 hits Enz. Inhib. hit(s) with all data for entry = 50014485   

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)	BDBM50576790 (CHEBI:75419 | CHEMBL376027) Show SMILES N[C@@H](CCCNC(N)=N)C(=O)NO |r| Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	6.00E+4	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 light chain				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576781 (CHEMBL4860434) Show SMILES ONC(=O)CC(CC(=O)Nc1ccccc1O)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	300	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					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	300	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain using SNAPtide as substrate by FRET based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576781 (CHEMBL4860434) Show SMILES ONC(=O)CC(CC(=O)Nc1ccccc1O)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	300	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576781 (CHEMBL4860434) Show SMILES ONC(=O)CC(CC(=O)Nc1ccccc1O)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	340	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445604 (CHEMBL3103448) Show SMILES Cc1ccccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C18H18Cl2N2O3/c1-11-4-2-3-5-16(11)21-17(23)8-12(9-18(24)22-25)14-7-6-13(19)10-15(14)20/h2-7,10,12,25H,8-9H2,1H3,(H,21,23)(H,22,24)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445604 (CHEMBL3103448) Show SMILES Cc1ccccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C18H18Cl2N2O3/c1-11-4-2-3-5-16(11)21-17(23)8-12(9-18(24)22-25)14-7-6-13(19)10-15(14)20/h2-7,10,12,25H,8-9H2,1H3,(H,21,23)(H,22,24)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576777 (CHEMBL4854965) Show SMILES ONC(=O)CC(CC(=O)Nc1ccccc1)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	800	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576777 (CHEMBL4854965) Show SMILES ONC(=O)CC(CC(=O)Nc1ccccc1)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	800	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445604 (CHEMBL3103448) Show SMILES Cc1ccccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C18H18Cl2N2O3/c1-11-4-2-3-5-16(11)21-17(23)8-12(9-18(24)22-25)14-7-6-13(19)10-15(14)20/h2-7,10,12,25H,8-9H2,1H3,(H,21,23)(H,22,24)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	940	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429169 (CHEMBL2336719) Show SMILES OCC[C@H](CC(=O)NO)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C11H13Cl2NO3/c12-8-1-2-9(10(13)6-8)7(3-4-15)5-11(16)14-17/h1-2,6-7,15,17H,3-5H2,(H,14,16)/t7-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A using SNAP-25 (66-mer) as substrate by LC-MS analysis				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576777 (CHEMBL4854965) Show SMILES ONC(=O)CC(CC(=O)Nc1ccccc1)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	1.37E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576771 (CHEMBL4861536) Show SMILES Cc1ccccc1CNC(=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	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576770 (CHEMBL4865949) Show SMILES Cc1cccc(CNC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)c1 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	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576779 (CHEMBL4849852) Show SMILES Cc1ccc(NC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)cc1 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	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576778 (CHEMBL4859921) Show SMILES Cc1cccc(NC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)c1 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	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576782 (CHEMBL4859966) Show SMILES ONC(=O)CC(CC(=O)Nc1cccc(O)c1)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	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576769 (CHEMBL4878205) Show SMILES Cc1ccc(CNC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)cc1 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+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576780 (CHEMBL4845786) Show SMILES CCc1ccc(NC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)cc1 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	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576783 (CHEMBL4878081) Show SMILES ONC(=O)CC(CC(=O)Nc1ccc(O)cc1)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	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576772 (CHEMBL4866455) Show SMILES ONC(=O)CC(CC(=O)NCc1ccccc1)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	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576784 (CHEMBL4851313) Show SMILES Nc1ccccc1NC(=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	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576787 (CHEMBL4869874) Show SMILES OCC[C@H](CC(=O)NO)c1ccc(Cl)cc1 |r| 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	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A using SNAP-25 (66-mer) as substrate by LC-MS analysis				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576785 (CHEMBL4852145) Show SMILES Nc1cccc(NC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)c1 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	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576768 (CHEMBL4870620) Show SMILES CCc1ccc(CNC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)cc1 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	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576767 (CHEMBL4866186) Show SMILES ONC(=O)CC(CC(=O)NCc1ccccc1O)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	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576766 (CHEMBL4872321) Show SMILES ONC(=O)CC(CC(=O)NCc1cccc(O)c1)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	1.21E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576786 (CHEMBL4872951) Show SMILES Nc1ccc(NC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)cc1 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	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576789 (CHEMBL4866374) Show SMILES OCC[C@@H](CC(=O)NO)c1ccc(Cl)cc1Cl |r| 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	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A using SNAP-25 (66-mer) as substrate by LC-MS analysis				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576773 (CHEMBL4855250) Show SMILES ONC(=O)CC(CC(=O)NCc1ccc(O)cc1)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	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576775 (CHEMBL4847525) Show SMILES Nc1cccc(CNC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)c1 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	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576776 (CHEMBL4873243) Show SMILES Nc1ccc(CNC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)cc1 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	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576788 (CHEMBL4847636) Show SMILES OCC[C@@H](CC(=O)NO)c1ccc(Cl)cc1 |r| 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	3.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A using SNAP-25 (66-mer) as substrate by LC-MS analysis				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50576774 (CHEMBL4845969) Show SMILES Nc1ccccc1CNC(=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	3.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escheric...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00325 BindingDB Entry DOI: 10.7270/Q29Z98Q6
					More data for this Ligand-Target Pair