Compile Data Set for Download or QSAR

Found 10 hits of ic50 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 (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50362900 (CHEMBL1945284) Show SMILES Oc1c(cc(Cl)c2cccnc12)[C@@H](Nc1ccccn1)c1ccccc1 |r| Show InChI InChI=1S/C21H16ClN3O/c22-17-13-16(21(26)20-15(17)9-6-12-24-20)19(14-7-2-1-3-8-14)25-18-10-4-5-11-23-18/h1-13,19,26H,(H,23,25)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase 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
U.S. Army Medical Research Institute for Infectious Diseases Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall BoNT/A light chain using SNAP-25 (187 to 203) as substrate by HPLC analysis				ACS Med Chem Lett 2: 396-401 (2011) Article DOI: 10.1021/ml200028z BindingDB Entry DOI: 10.7270/Q2JD4X80
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50362899 (CHEMBL1945167) Show SMILES Oc1c(cc(Cl)c2cccnc12)[C@H](Nc1ccccn1)c1ccccc1 |r| Show InChI InChI=1S/C21H16ClN3O/c22-17-13-16(21(26)20-15(17)9-6-12-24-20)19(14-7-2-1-3-8-14)25-18-10-4-5-11-23-18/h1-13,19,26H,(H,23,25)/t19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
U.S. Army Medical Research Institute for Infectious Diseases Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall BoNT/A light chain using SNAP-25 (187 to 203) as substrate by HPLC analysis				ACS Med Chem Lett 2: 396-401 (2011) Article DOI: 10.1021/ml200028z BindingDB Entry DOI: 10.7270/Q2JD4X80
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50362898 (CHEMBL1945166) Show SMILES Oc1c(cc(Cl)c2cccnc12)C(Nc1ccccn1)c1ccccc1 Show InChI InChI=1S/C21H16ClN3O/c22-17-13-16(21(26)20-15(17)9-6-12-24-20)19(14-7-2-1-3-8-14)25-18-10-4-5-11-23-18/h1-13,19,26H,(H,23,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
U.S. Army Medical Research Institute for Infectious Diseases Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall BoNT/A light chain using SNAP-25 (187 to 203) as substrate by HPLC analysis				ACS Med Chem Lett 2: 396-401 (2011) Article DOI: 10.1021/ml200028z BindingDB Entry DOI: 10.7270/Q2JD4X80
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50308030 (5-chloro-7-((4-ethoxyphenyl)(pyridin-3-ylamino)met...) Show SMILES CCOc1ccc(cc1)C(Nc1cccnc1)c1cc(Cl)c2cccnc2c1O Show InChI InChI=1S/C23H20ClN3O2/c1-2-29-17-9-7-15(8-10-17)21(27-16-5-3-11-25-14-16)19-13-20(24)18-6-4-12-26-22(18)23(19)28/h3-14,21,27-28H,2H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis				ACS Med Chem Lett 3: 387-391 (2012) Article DOI: 10.1021/ml200312s BindingDB Entry DOI: 10.7270/Q2KK9CVX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50388866 (CHEMBL2062928) Show SMILES CCC[C@H]1Cc2cc3c(c(O)cc(O)c3c(O)c2C(=O)O1)-c1c(O)cc(O)c2c(O)c3C(=O)O[C@@H](CCC)Cc3cc12 |r,wU:3.2,wD:34.37,(18.54,.7,;17.2,1.46,;15.87,.68,;14.54,1.44,;13.2,.66,;11.85,1.42,;10.52,.65,;9.18,1.42,;7.85,.64,;6.51,1.41,;5.18,.64,;6.52,2.96,;7.84,3.73,;7.84,5.27,;9.18,2.96,;10.51,3.74,;10.5,5.28,;11.84,2.98,;13.17,3.77,;13.16,5.31,;14.52,3,;7.85,-.89,;6.52,-1.66,;5.18,-.9,;6.52,-3.2,;7.86,-3.97,;7.87,-5.51,;9.19,-3.19,;10.52,-3.94,;10.52,-5.48,;11.85,-3.17,;13.18,-3.92,;13.2,-5.46,;14.5,-3.14,;14.48,-1.6,;15.81,-.81,;17.15,-1.57,;18.48,-.78,;13.14,-.84,;11.83,-1.63,;10.5,-.88,;9.18,-1.65,)| Show InChI InChI=1S/C32H30O10/c1-3-5-15-7-13-9-17-25(19(33)11-21(35)27(17)29(37)23(13)31(39)41-15)26-18-10-14-8-16(6-4-2)42-32(40)24(14)30(38)28(18)22(36)12-20(26)34/h9-12,15-16,33-38H,3-8H2,1-2H3/t15-,16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis				ACS Med Chem Lett 3: 387-391 (2012) Article DOI: 10.1021/ml200312s BindingDB Entry DOI: 10.7270/Q2KK9CVX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50388866 (CHEMBL2062928) Show SMILES CCC[C@H]1Cc2cc3c(c(O)cc(O)c3c(O)c2C(=O)O1)-c1c(O)cc(O)c2c(O)c3C(=O)O[C@@H](CCC)Cc3cc12 |r,wU:3.2,wD:34.37,(18.54,.7,;17.2,1.46,;15.87,.68,;14.54,1.44,;13.2,.66,;11.85,1.42,;10.52,.65,;9.18,1.42,;7.85,.64,;6.51,1.41,;5.18,.64,;6.52,2.96,;7.84,3.73,;7.84,5.27,;9.18,2.96,;10.51,3.74,;10.5,5.28,;11.84,2.98,;13.17,3.77,;13.16,5.31,;14.52,3,;7.85,-.89,;6.52,-1.66,;5.18,-.9,;6.52,-3.2,;7.86,-3.97,;7.87,-5.51,;9.19,-3.19,;10.52,-3.94,;10.52,-5.48,;11.85,-3.17,;13.18,-3.92,;13.2,-5.46,;14.5,-3.14,;14.48,-1.6,;15.81,-.81,;17.15,-1.57,;18.48,-.78,;13.14,-.84,;11.83,-1.63,;10.5,-.88,;9.18,-1.65,)| Show InChI InChI=1S/C32H30O10/c1-3-5-15-7-13-9-17-25(19(33)11-21(35)27(17)29(37)23(13)31(39)41-15)26-18-10-14-8-16(6-4-2)42-32(40)24(14)30(38)28(18)22(36)12-20(26)34/h9-12,15-16,33-38H,3-8H2,1-2H3/t15-,16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis				ACS Med Chem Lett 3: 387-391 (2012) Article DOI: 10.1021/ml200312s BindingDB Entry DOI: 10.7270/Q2KK9CVX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50388865 (CHAETOCHROMIN A) Show SMILES C[C@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C)-c1c(O)cc(O)c2c(O)c3C(=O)[C@H](C)[C@@H](C)Oc3cc12 |r,wU:34.37,18.21,wD:1.0,32.35,(21.64,-13.28,;20.3,-14.04,;18.97,-13.26,;17.62,-14.02,;16.29,-13.25,;14.96,-14.02,;13.62,-13.24,;12.29,-14.01,;10.96,-13.24,;12.29,-15.55,;13.62,-16.32,;13.62,-17.86,;14.96,-15.56,;16.28,-16.33,;16.27,-17.87,;17.62,-15.57,;18.95,-16.35,;18.93,-17.89,;20.29,-15.6,;21.62,-16.38,;13.62,-11.7,;12.29,-10.93,;10.96,-11.7,;12.29,-9.39,;13.62,-8.62,;13.62,-7.08,;14.96,-9.38,;16.28,-8.61,;16.27,-7.07,;17.62,-9.37,;18.95,-8.59,;18.93,-7.05,;20.29,-9.34,;21.62,-8.56,;20.3,-10.9,;21.64,-11.66,;18.97,-11.68,;17.62,-10.92,;16.29,-11.69,;14.96,-10.92,)| Show InChI InChI=1S/C30H26O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-12,31-34,37-38H,1-4H3/t9-,10-,11-,12-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.46E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis				ACS Med Chem Lett 3: 387-391 (2012) Article DOI: 10.1021/ml200312s BindingDB Entry DOI: 10.7270/Q2KK9CVX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50388867 (SECALONIC ACID A) Show SMILES COC(=O)[C@]12Oc3ccc(c(O)c3C(=O)C1C(=O)C[C@@H](C)[C@@H]2O)-c1ccc2O[C@@]3([C@@H](O)[C@H](C)CC(=O)C3C(=O)c2c1O)C(=O)OC |r| Show InChI InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,21-22,27-28,35-36,39-40H,9-10H2,1-4H3/t11-,12-,21?,22?,27+,28+,31+,32+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.86E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis				ACS Med Chem Lett 3: 387-391 (2012) Article DOI: 10.1021/ml200312s BindingDB Entry DOI: 10.7270/Q2KK9CVX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50269745 (CHEMBL463175 | Cephalochromin | cid_160115) Show SMILES CC1CC(=O)c2c(O1)cc1c(c(O)cc(O)c1c2O)-c1c(O)cc(O)c2c(O)c3C(=O)CC(C)Oc3cc12 |(9.64,-2.77,;8.31,-2,;8.3,-.45,;6.96,.33,;6.95,1.87,;5.62,-.45,;5.62,-2.01,;6.96,-2.78,;4.29,-2.78,;2.96,-2.01,;1.63,-2.79,;.29,-2.02,;-1.04,-2.79,;.29,-.47,;1.62,.3,;1.62,1.84,;2.96,-.47,;4.28,.31,;4.28,1.85,;1.63,-4.32,;2.96,-5.08,;4.29,-4.31,;2.97,-6.62,;1.64,-7.4,;1.64,-8.94,;.3,-6.63,;-1.02,-7.4,;-1.02,-8.94,;-2.35,-6.64,;-3.67,-7.42,;-3.66,-8.96,;-5.01,-6.65,;-5.01,-5.12,;-6.35,-4.35,;-3.68,-4.35,;-2.36,-5.1,;-1.03,-4.33,;.3,-5.1,)| Show InChI InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.92E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis				ACS Med Chem Lett 3: 387-391 (2012) Article DOI: 10.1021/ml200312s BindingDB Entry DOI: 10.7270/Q2KK9CVX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50388868 (CHEMBL472851) Show SMILES Cc1cc(O)c2C(=O)c3c(O)cc(O)c(c3C(=O)c2c1)-c1c(O)cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c12 |(18.64,-47.19,;19.97,-47.96,;19.98,-49.51,;21.31,-50.27,;21.31,-51.81,;22.64,-49.5,;23.97,-50.28,;23.97,-51.82,;25.3,-49.5,;26.62,-50.27,;26.62,-51.81,;27.96,-49.5,;27.96,-47.96,;29.29,-47.18,;26.63,-47.19,;25.3,-47.96,;23.97,-47.19,;23.97,-45.65,;22.64,-47.96,;21.31,-47.19,;26.6,-44.35,;25.27,-43.59,;23.94,-44.36,;25.27,-42.04,;26.6,-41.27,;26.61,-39.73,;27.93,-42.04,;29.26,-41.26,;29.26,-39.72,;30.59,-42.04,;31.92,-41.27,;31.91,-39.73,;33.25,-42.03,;33.25,-43.58,;34.59,-44.35,;31.92,-44.35,;30.59,-43.58,;29.26,-44.35,;29.26,-45.89,;27.93,-43.58,)| Show InChI InChI=1S/C30H18O10/c1-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis				ACS Med Chem Lett 3: 387-391 (2012) Article DOI: 10.1021/ml200312s BindingDB Entry DOI: 10.7270/Q2KK9CVX
					More data for this Ligand-Target Pair