Compile Data Set for Download or QSAR

Found 56 hits of ki for UniProtKB: P0DPI1   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506811 (US11046652, Example 1-5) Show SMILES CCCn1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OC |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506825 (US11046652, Example 2-4) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(F)cc1C)c1ccnn1C(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506834 (US11046652, Example 3-7) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C1CCOCC1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506835 (US11046652, Example 3-8) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C1CCN(C)CC1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506829 (US11046652, Example 3-2) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(F)cc1C)c1ccnn1C1CC1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506807 (US11046652, Example 1-1 | US11046652, Example 2-1) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506807 (US11046652, Example 1-1 | US11046652, Example 2-1) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506813 (US11046652, Example 1-7) Show SMILES CCCCn1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OC |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506832 (US11046652, Example 3-5) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C1CC1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506808 (US11046652, Example 1-2 | US11046652, Example 1-3) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506841 (US11046652, Example 5-1) Show SMILES CC(C)n1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OCCCO |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	7.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506815 (US11046652, Example 1-9) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1CCCO |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	8.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506833 (US11046652, Example 3-6) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C1CCC1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	9.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506828 (US11046652, Example 3-1) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(F)cc1C)c1ccnn1C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	10.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506810 (US11046652, Example 1-4) Show SMILES CCn1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OC |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506814 (US11046652, Example 1-8) Show SMILES COCCn1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OC |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	14.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506821 (US11046652, Example 1-15) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1Cc1ccccc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	17.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506812 (US11046652, Example 1-6) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1CCO |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506819 (US11046652, Example 1-13) Show SMILES CNCCCCn1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OC |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506820 (US11046652, Example 1-14) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1CCCCNCc1ccc(F)cc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	20.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506808 (US11046652, Example 1-2 | US11046652, Example 1-3) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	21.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506823 (US11046652, Example 2-2) Show SMILES CCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	24.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506824 (US11046652, Example 2-3) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(F)cc1)c1ccnn1C(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506818 (US11046652, Example 1-12) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1CCCCCN(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506837 (US11046652, Example 3-10 | US11046652, Example 3-1...) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1-c1ccccc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	30.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506836 (US11046652, Example 3-9) Show SMILES COCC(COC)n1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OC |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	31.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506840 (US11046652, Example 4-2) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccn(n1)C(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	33.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506816 (US11046652, Example 1-10) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1CCOCc1ccccc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	39.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506817 (US11046652, Example 1-11) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1CCCOCc1ccccc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	44	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506837 (US11046652, Example 3-10 | US11046652, Example 3-1...) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1-c1ccccc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	53	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506827 (US11046652, Example 2-6) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(C)cc1)c1ccnn1C(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	118	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506839 (US11046652, Example 4-1) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1cc(C)n(C)n1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	182	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506831 (US11046652, Example 3-4) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(C)cc1)c1ccnn1C1CC1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	207	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506826 (US11046652, Example 2-5) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(F)c(C)c1)c1ccnn1C(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	214	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506842 (US11046652, Example 5-2) Show SMILES CCCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	246	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506843 (US11046652, Example 5-3) Show SMILES CC(C)CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	299	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50260295 (2-((S)-2-(2-((S)-2-((S)-2-((S)-6-amino-2-((2S,3R)-...) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6]-[#6](-[#8])=O |r| Show InChI InChI=1S/C46H77N13O13S2/c1-25(2)20-32(39(66)51-22-35(62)54-33(24-60)40(67)52-23-36(63)64)58-43(70)31(16-19-74-5)55-42(69)29(14-9-10-17-47)57-45(72)37(27(4)61)59-38(65)26(3)53-41(68)30(15-11-18-50-46(48)49)56-44(71)34(73)21-28-12-7-6-8-13-28/h6-8,12-13,25-27,29-34,37,60-61,73H,9-11,14-24,47H2,1-5H3,(H,51,66)(H,52,67)(H,53,68)(H,54,62)(H,55,69)(H,56,71)(H,57,72)(H,58,70)(H,59,65)(H,63,64)(H4,48,49,50)/t26-,27+,29-,30-,31-,32-,33-,34-,37-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50242333 ((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...) Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r| Show InChI InChI=1S/C39H66N10O9S2/c1-22(2)20-29(38(57)58)48-35(54)28(16-19-60-5)45-34(53)26(14-9-10-17-40)47-37(56)31(24(4)50)49-32(51)23(3)44-33(52)27(15-11-18-43-39(41)42)46-36(55)30(59)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-31,50,59H,9-11,14-21,40H2,1-5H3,(H,44,52)(H,45,53)(H,46,55)(H,47,56)(H,48,54)(H,49,51)(H,57,58)(H4,41,42,43)/t23-,24+,26-,27-,28-,29-,30-,31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50260294 ((S)-2-((S)-6-amino-2-((2S,3R)-2-((S)-2-((S)-5-guan...) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O |r| Show InChI InChI=1S/C33H55N9O8S2/c1-19(38-28(45)23(13-9-16-37-33(35)36)39-30(47)25(51)18-21-10-5-4-6-11-21)27(44)42-26(20(2)43)31(48)40-22(12-7-8-15-34)29(46)41-24(32(49)50)14-17-52-3/h4-6,10-11,19-20,22-26,43,51H,7-9,12-18,34H2,1-3H3,(H,38,45)(H,39,47)(H,40,48)(H,41,46)(H,42,44)(H,49,50)(H4,35,36,37)/t19-,20+,22-,23-,24-,25-,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506830 (US11046652, Example 3-3) Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(F)c(C)c1)c1ccnn1C1CC1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	623	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506844 (US11046652, Example 5-4) Show SMILES CC(C)n1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OCCCF |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	629	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50242339 ((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...) Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O |r| Show InChI InChI=1S/C37H62N10O9S/c1-20(2)18-27(36(55)56)46-30(49)21(3)42-32(51)25(14-9-10-16-38)45-35(54)29(23(5)48)47-31(50)22(4)43-33(52)26(15-11-17-41-37(39)40)44-34(53)28(57)19-24-12-7-6-8-13-24/h6-8,12-13,20-23,25-29,48,57H,9-11,14-19,38H2,1-5H3,(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,46,49)(H,47,50)(H,55,56)(H4,39,40,41)/t21-,22-,23+,25-,26-,27-,28-,29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50242337 ((S)-2-{(S)-2-[(S)-6-Amino-2-((S)-2-{(S)-2-[(S)-5-g...) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r| Show InChI InChI=1S/C38H64N10O8S2/c1-22(2)20-29(37(55)56)48-35(53)28(16-19-58-5)46-34(52)26(14-9-10-17-39)45-32(50)24(4)43-31(49)23(3)44-33(51)27(15-11-18-42-38(40)41)47-36(54)30(57)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-30,57H,9-11,14-21,39H2,1-5H3,(H,43,49)(H,44,51)(H,45,50)(H,46,52)(H,47,54)(H,48,53)(H,55,56)(H4,40,41,42)/t23-,24-,26-,27-,28-,29-,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50242336 ((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](-[#6])-[#6])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r| Show InChI InChI=1S/C41H70N10O9S2/c1-23(2)21-30(40(59)60)49-35(54)29(17-20-62-6)46-34(53)27(15-10-11-18-42)48-39(58)33(25(5)52)51-38(57)32(24(3)4)50-36(55)28(16-12-19-45-41(43)44)47-37(56)31(61)22-26-13-8-7-9-14-26/h7-9,13-14,23-25,27-33,52,61H,10-12,15-22,42H2,1-6H3,(H,46,53)(H,47,56)(H,48,58)(H,49,54)(H,50,55)(H,51,57)(H,59,60)(H4,43,44,45)/t25-,27+,28+,29+,30+,31+,32+,33+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50260296 (CHEMBL501525 | CRATKML) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r| Show InChI InChI=1S/C33H63N11O9S2/c1-17(2)15-24(32(52)53)43-30(50)23(11-14-55-5)41-29(49)21(9-6-7-12-34)42-31(51)25(19(4)45)44-26(46)18(3)39-28(48)22(10-8-13-38-33(36)37)40-27(47)20(35)16-54/h17-25,45,54H,6-16,34-35H2,1-5H3,(H,39,48)(H,40,47)(H,41,49)(H,42,51)(H,43,50)(H,44,46)(H,52,53)(H4,36,37,38)/t18-,19+,20-,21-,22-,23-,24-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50240902 ((2E)-2-{4-[6-((E)-{[(E)-amino(imino)methyl]hydrazo...) Show SMILES NC(=N)NN=Cc1ccc(cc1)-c1cc2ccc(C=NNC(N)=N)cc2s1 |w:18.18,4.3| Show InChI InChI=1S/C18H18N8S/c19-17(20)25-23-9-11-1-4-13(5-2-11)16-8-14-6-3-12(7-15(14)27-16)10-24-26-18(21)22/h1-10H,(H4,19,20,25)(H4,21,22,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50242338 ((S)-2-{(S)-2-[(S)-2-((2S,3R)-2-{(S)-2-[(S)-5-Guani...) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r| Show InChI InChI=1S/C36H59N9O9S2/c1-19(2)17-26(35(53)54)44-32(50)25(14-16-56-6)42-29(47)20(3)41-34(52)28(22(5)46)45-30(48)21(4)40-31(49)24(13-10-15-39-36(37)38)43-33(51)27(55)18-23-11-8-7-9-12-23/h7-9,11-12,19-22,24-28,46,55H,10,13-18H2,1-6H3,(H,40,49)(H,41,52)(H,42,47)(H,43,51)(H,44,50)(H,45,48)(H,53,54)(H4,37,38,39)/t20-,21-,22+,24-,25-,26-,27-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50260293 ((S)-6-amino-2-((2S,3R)-2-((S)-2-((S)-5-guanidino-2...) Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O |r| Show InChI InChI=1S/C28H46N8O7S/c1-16(23(38)36-22(17(2)37)26(41)35-20(27(42)43)11-6-7-13-29)33-24(39)19(12-8-14-32-28(30)31)34-25(40)21(44)15-18-9-4-3-5-10-18/h3-5,9-10,16-17,19-22,37,44H,6-8,11-15,29H2,1-2H3,(H,33,39)(H,34,40)(H,35,41)(H,36,38)(H,42,43)(H4,30,31,32)/t16-,17+,19-,20-,21-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50240901 (2-((1E,3E,5E)-6-{5-[(E)-amino(imino)methyl]-1-benz...) Show SMILES NC(=N)c1ccc2oc(\C=C\C=C\C=C\c3cc4cc(ccc4o3)C(N)=N)cc2c1 Show InChI InChI=1S/C24H20N4O2/c25-23(26)15-7-9-21-17(11-15)13-19(29-21)5-3-1-2-4-6-20-14-18-12-16(24(27)28)8-10-22(18)30-20/h1-14H,(H3,25,26)(H3,27,28)/b2-1+,5-3+,6-4+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A [1-429] (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM506845 (US11046652, Example 5-5) Show SMILES CC(C)n1nccc1[C@H](CCC(=O)NO)Cc1ccc(Cl)cc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	7.45E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VQ35TK
					More data for this Ligand-Target Pair

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