Compile Data Set for Download or QSAR

Found 767 hits with Last Name = 'kim' and Initial = 'sj'   

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
Serine/threonine-protein kinase 17B (Homo sapiens (Human))	BDBM50166121 (CHEMBL3797480) Show SMILES CCCCC(=O)Nc1ccc2NC(=O)\C(=C3/Nc4ccccc4/C/3=N\O)c2c1 Show InChI InChI=1S/C21H20N4O3/c1-2-3-8-17(26)22-12-9-10-16-14(11-12)18(21(27)24-16)20-19(25-28)13-6-4-5-7-15(13)23-20/h4-7,9-11,23,28H,2-3,8H2,1H3,(H,22,26)(H,24,27)/b20-18-,25-19+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Competitive inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by Lineweaver-Burk plot analysis in presence of...				Bioorg Med Chem Lett 26: 2719-23 (2016) Article DOI: 10.1016/j.bmcl.2016.03.111 BindingDB Entry DOI: 10.7270/Q2N29ZTZ
					More data for this Ligand-Target Pair
Polyphenol oxidase 2 (Agaricus bisporus (Common mushroom))	BDBM50568146 (CHEMBL1481541) Show SMILES COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)o1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Noncompetitive inhibition of mushroom tyrosinase assessed as dissociation constant using L-DOPA as substrate by Lineweaver-Burk plot analysis				Citation and Details Article DOI: 10.1016/j.bmc.2021.116222 BindingDB Entry DOI: 10.7270/Q24171T1
					More data for this Ligand-Target Pair
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...)	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...)	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...)	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 [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
Carboxypeptidase A1 (Bos taurus (bovine))	BDBM50121272 ((2S)-2-[(aminosulfonyl)amino]-3-phenylpropanoic ac...) Show SMILES NS(=O)(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB PubMed	650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pohang University of Science and Technology Curated by ChEMBL					Assay Description Inhibitory activity of the compound against Carboxypeptidase A				J Med Chem 45: 5295-302 (2002) BindingDB Entry DOI: 10.7270/Q2BR8RJM
					More data for this Ligand-Target Pair				3D Structure (crystal)
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
M-phase inducer phosphatase 1 (Homo sapiens (Human))	BDBM50253594 (1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)-2H-...) Show SMILES COc1ccc(cc1)-n1nnc(SCC(=O)c2ccc(O)c(O)c2)n1 Show InChI InChI=1S/C16H14N4O4S/c1-24-12-5-3-11(4-6-12)20-18-16(17-19-20)25-9-15(23)10-2-7-13(21)14(22)8-10/h2-8,21-22H,9H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.04E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sejong University Curated by ChEMBL					Assay Description Binding affinity to Cdc25A (336-523) (unknown origin) expressed in Escherichia coli by steady-state kinetic assay				J Med Chem 51: 5533-41 (2008) Article DOI: 10.1021/jm701157g BindingDB Entry DOI: 10.7270/Q20V8CMW
					More data for this Ligand-Target Pair
M-phase inducer phosphatase 1 (Homo sapiens (Human))	BDBM50253593 (2-(3,4-Dimethylphenylamino)-5-(3-furan-2-ylallylid...) Show SMILES Cc1ccc(NC2=NC(=O)C(S2)=CC=Cc2ccco2)cc1C |w:12.13,14.15,t:6| Show InChI InChI=1S/C18H16N2O2S/c1-12-8-9-14(11-13(12)2)19-18-20-17(21)16(23-18)7-3-5-15-6-4-10-22-15/h3-11H,1-2H3,(H,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.14E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sejong University Curated by ChEMBL					Assay Description Binding affinity to Cdc25A (336-523) (unknown origin) expressed in Escherichia coli by steady-state kinetic assay				J Med Chem 51: 5533-41 (2008) Article DOI: 10.1021/jm701157g BindingDB Entry DOI: 10.7270/Q20V8CMW
					More data for this Ligand-Target Pair
M-phase inducer phosphatase 1 (Homo sapiens (Human))	BDBM50237948 ((E)-2-(2-(5-(4-chlorophenyl)furan-2-yl)vinyl)-6-me...) Show SMILES Clc1ccc(cc1)-c1ccc(\C=C\C2NC(=O)C(C#N)C(=S)N2c2ccccc2)o1 Show InChI InChI=1S/C23H16ClN3O2S/c24-16-8-6-15(7-9-16)20-12-10-18(29-20)11-13-21-26-22(28)19(14-25)23(30)27(21)17-4-2-1-3-5-17/h1-13,19,21H,(H,26,28)/b13-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.92E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sejong University Curated by ChEMBL					Assay Description Binding affinity to Cdc25A (336-523) (unknown origin) expressed in Escherichia coli by steady-state kinetic assay				J Med Chem 51: 5533-41 (2008) Article DOI: 10.1021/jm701157g BindingDB Entry DOI: 10.7270/Q20V8CMW
					More data for this Ligand-Target Pair
Carboxypeptidase A1 (Bos taurus (bovine))	BDBM50121270 ((2S)-2-({[(phenylmethyl)amino]sulfonyl}amino)-3-ph...) Show SMILES OC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCc1ccccc1 Show InChI InChI=1S/C16H18N2O4S/c19-16(20)15(11-13-7-3-1-4-8-13)18-23(21,22)17-12-14-9-5-2-6-10-14/h1-10,15,17-18H,11-12H2,(H,19,20)/t15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pohang University of Science and Technology Curated by ChEMBL					Assay Description Inhibitory activity of the compound against Carboxypeptidase A				J Med Chem 45: 5295-302 (2002) BindingDB Entry DOI: 10.7270/Q2BR8RJM
					More data for this Ligand-Target Pair
M-phase inducer phosphatase 1 (Homo sapiens (Human))	BDBM50253622 (2-[4-(4-chlorophenyl)-5-p-tolyl-4H-[1,2,4]triazol-...) Show SMILES Cc1ccc(cc1)-c1nnc(SCC(=O)c2ccc(O)c(O)c2)n1-c1ccc(Cl)cc1 Show InChI InChI=1S/C23H18ClN3O3S/c1-14-2-4-15(5-3-14)22-25-26-23(27(22)18-9-7-17(24)8-10-18)31-13-21(30)16-6-11-19(28)20(29)12-16/h2-12,28-29H,13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.75E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sejong University Curated by ChEMBL					Assay Description Binding affinity to Cdc25A (336-523) (unknown origin) expressed in Escherichia coli by steady-state kinetic assay				J Med Chem 51: 5533-41 (2008) Article DOI: 10.1021/jm701157g BindingDB Entry DOI: 10.7270/Q20V8CMW
					More data for this Ligand-Target Pair
Carboxypeptidase A1 (Bos taurus (bovine))	BDBM50121275 ((2S)-2-{[(methylamino)sulfonyl]amino}-3-phenylprop...) Show SMILES CNS(=O)(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C10H14N2O4S/c1-11-17(15,16)12-9(10(13)14)7-8-5-3-2-4-6-8/h2-6,9,11-12H,7H2,1H3,(H,13,14)/t9-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.80E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pohang University of Science and Technology Curated by ChEMBL					Assay Description Inhibitory activity of the compound against Carboxypeptidase A				J Med Chem 45: 5295-302 (2002) BindingDB Entry DOI: 10.7270/Q2BR8RJM
					More data for this Ligand-Target Pair
Carboxypeptidase A1 (Bos taurus (bovine))	BDBM50121276 ((2S)-2-({[(2-phenylethyl)amino]sulfonyl}amino)-3-p...) Show SMILES OC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCCc1ccccc1 Show InChI InChI=1S/C17H20N2O4S/c20-17(21)16(13-15-9-5-2-6-10-15)19-24(22,23)18-12-11-14-7-3-1-4-8-14/h1-10,16,18-19H,11-13H2,(H,20,21)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.80E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pohang University of Science and Technology Curated by ChEMBL					Assay Description Inhibitory activity of the compound against Carboxypeptidase A				J Med Chem 45: 5295-302 (2002) BindingDB Entry DOI: 10.7270/Q2BR8RJM
					More data for this Ligand-Target Pair
Carboxypeptidase A1 (Bos taurus (bovine))	BDBM50121269 ((2R)-2-[(aminosulfonyl)amino]-3-phenylpropanoic ac...) Show SMILES NS(=O)(=O)N[C@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.70E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pohang University of Science and Technology Curated by ChEMBL					Assay Description Inhibitory activity of the compound against Carboxypeptidase A				J Med Chem 45: 5295-302 (2002) BindingDB Entry DOI: 10.7270/Q2BR8RJM
					More data for this Ligand-Target Pair

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