Compile Data Set for Download or QSAR

Found 41 hits with Last Name = 'blanco' and Initial = 'b'   

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
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50188534 ((H-Dmt-Tic-Glu-NH-(CH(2))(5)-CO-Dap(6DMN)-NH(2) | ...) Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)CCCCCNC(=O)[C@H](CCC(O)=O)NC(=O)C4Cc5ccccc5CN4C(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)C(N)=O)C(=O)c3cc2c1 Show InChI InChI=1S/C49H58N8O10/c1-27-18-34(58)19-28(2)35(27)24-38(50)49(67)56-25-31-11-8-7-10-29(31)23-41(56)46(64)54-39(15-16-43(60)61)45(63)52-17-9-5-6-12-42(59)53-40(44(51)62)26-57-47(65)36-21-30-13-14-33(55(3)4)20-32(30)22-37(36)48(57)66/h7-8,10-11,13-14,18-22,38-41,58H,5-6,9,12,15-17,23-26,50H2,1-4H3,(H2,51,62)(H,52,63)(H,53,59)(H,54,64)(H,60,61)/t38-,39-,40?,41?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.158	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50188537 (CHEMBL208916 | H-Dmt-Tic-Glu-Dap(6DMN)-NH(2)) Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)[C@H](CCC(O)=O)NC(=O)C4Cc5ccccc5C(N4)C(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)C(N)=O)C(=O)c3cc2c1 Show InChI InChI=1S/C43H47N7O9/c1-21-13-27(51)14-22(2)29(21)19-32(44)38(54)37-28-8-6-5-7-24(28)18-34(46-37)41(57)47-33(11-12-36(52)53)40(56)48-35(39(45)55)20-50-42(58)30-16-23-9-10-26(49(3)4)15-25(23)17-31(30)43(50)59/h5-10,13-17,32-35,37,46,51H,11-12,18-20,44H2,1-4H3,(H2,45,55)(H,47,57)(H,48,56)(H,52,53)/t32-,33-,34?,35?,37?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50188534 ((H-Dmt-Tic-Glu-NH-(CH(2))(5)-CO-Dap(6DMN)-NH(2) | ...) Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)CCCCCNC(=O)[C@H](CCC(O)=O)NC(=O)C4Cc5ccccc5CN4C(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)C(N)=O)C(=O)c3cc2c1 Show InChI InChI=1S/C49H58N8O10/c1-27-18-34(58)19-28(2)35(27)24-38(50)49(67)56-25-31-11-8-7-10-29(31)23-41(56)46(64)54-39(15-16-43(60)61)45(63)52-17-9-5-6-12-42(59)53-40(44(51)62)26-57-47(65)36-21-30-13-14-33(55(3)4)20-32(30)22-37(36)48(57)66/h7-8,10-11,13-14,18-22,38-41,58H,5-6,9,12,15-17,23-26,50H2,1-4H3,(H2,51,62)(H,52,63)(H,53,59)(H,54,64)(H,60,61)/t38-,39-,40?,41?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	41.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50188533 (CHEMBL411335 | H-Tyr-Pro-Phe-Phe-NH-(CH2)5-(C=O)-D...) Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)CCCCCNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)Cc4ccc(O)cc4)C(N)=O)C(=O)c3cc2c1 Show InChI InChI=1S/C55H63N9O9/c1-62(2)39-22-21-37-31-41-42(32-38(37)30-39)54(72)64(53(41)71)33-46(49(57)67)59-48(66)18-10-5-11-25-58-50(68)44(28-34-13-6-3-7-14-34)60-51(69)45(29-35-15-8-4-9-16-35)61-52(70)47-17-12-26-63(47)55(73)43(56)27-36-19-23-40(65)24-20-36/h3-4,6-9,13-16,19-24,30-32,43-47,65H,5,10-12,17-18,25-29,33,56H2,1-2H3,(H2,57,67)(H,58,68)(H,59,66)(H,60,69)(H,61,70)/t43-,44-,45-,46?,47-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	245	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50188535 (CHEMBL219407 | H-Tyr-Pro-Phe-Phe-NH-(CH2)5-NH-(C=S...) Show SMILES [#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=S)-[#7]=[#6]-1-[#6]=[#6]\[#6](-[#6](=[#6]-1)-[#6](-[#8])=O)=[#6]-1\c2ccc(-[#8])cc2-[#8]-c2cc(-[#8])ccc-12 |w:50.53,c:56,59| Show InChI InChI=1S/C58H59N7O10S/c59-46(29-37-16-19-39(66)20-17-37)56(72)65-28-10-15-49(65)55(71)64-48(31-36-13-6-2-7-14-36)54(70)63-47(30-35-11-4-1-5-12-35)53(69)60-26-8-3-9-27-61-58(76)62-38-18-23-42(45(32-38)57(73)74)52-43-24-21-40(67)33-50(43)75-51-34-41(68)22-25-44(51)52/h1-2,4-7,11-14,16-25,32-34,46-49,66-68H,3,8-10,15,26-31,59H2,(H,60,69)(H,61,76)(H,63,70)(H,64,71)(H,73,74)/t46-,47-,48-,49-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	252	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50188535 (CHEMBL219407 | H-Tyr-Pro-Phe-Phe-NH-(CH2)5-NH-(C=S...) Show SMILES [#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=S)-[#7]=[#6]-1-[#6]=[#6]\[#6](-[#6](=[#6]-1)-[#6](-[#8])=O)=[#6]-1\c2ccc(-[#8])cc2-[#8]-c2cc(-[#8])ccc-12 |w:50.53,c:56,59| Show InChI InChI=1S/C58H59N7O10S/c59-46(29-37-16-19-39(66)20-17-37)56(72)65-28-10-15-49(65)55(71)64-48(31-36-13-6-2-7-14-36)54(70)63-47(30-35-11-4-1-5-12-35)53(69)60-26-8-3-9-27-61-58(76)62-38-18-23-42(45(32-38)57(73)74)52-43-24-21-40(67)33-50(43)75-51-34-41(68)22-25-44(51)52/h1-2,4-7,11-14,16-25,32-34,46-49,66-68H,3,8-10,15,26-31,59H2,(H,60,69)(H,61,76)(H,63,70)(H,64,71)(H,73,74)/t46-,47-,48-,49-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	668	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50188536 (CHEMBL207661 | H-Tyr-Pro-Dap(6DMN)-Phe-NH2) Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(=O)c3cc2c1 Show InChI InChI=1S/C40H43N7O7/c1-45(2)27-13-12-25-20-29-30(21-26(25)19-27)39(53)47(38(29)52)22-33(36(50)43-32(35(42)49)18-23-7-4-3-5-8-23)44-37(51)34-9-6-16-46(34)40(54)31(41)17-24-10-14-28(48)15-11-24/h3-5,7-8,10-15,19-21,31-34,48H,6,9,16-18,22,41H2,1-2H3,(H2,42,49)(H,43,50)(H,44,51)/t31-,32-,33?,34-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	839	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445596 (CHEMBL3103447) Show SMILES COc1cc(F)ccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C18H17Cl2FN2O4/c1-27-16-9-12(21)3-5-15(16)22-17(24)6-10(7-18(25)23-26)13-4-2-11(19)8-14(13)20/h2-5,8-10,26H,6-7H2,1H3,(H,22,24)(H,23,25)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by LC-MS analysis				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445595 (CHEMBL3103453) Show SMILES ONC(=O)CC(CCOCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C19H20Cl2FNO3/c20-15-3-6-17(18(21)12-15)14(11-19(24)23-25)8-10-26-9-7-13-1-4-16(22)5-2-13/h1-6,12,14,25H,7-11H2,(H,23,24)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by LC-MS analysis				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50188536 (CHEMBL207661 | H-Tyr-Pro-Dap(6DMN)-Phe-NH2) Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(=O)c3cc2c1 Show InChI InChI=1S/C40H43N7O7/c1-45(2)27-13-12-25-20-29-30(21-26(25)19-27)39(53)47(38(29)52)22-33(36(50)43-32(35(42)49)18-23-7-4-3-5-8-23)44-37(51)34-9-6-16-46(34)40(54)31(41)17-24-10-14-28(48)15-11-24/h3-5,7-8,10-15,19-21,31-34,48H,6,9,16-18,22,41H2,1-2H3,(H2,42,49)(H,43,50)(H,44,51)/t31-,32-,33?,34-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.42E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50188533 (CHEMBL411335 | H-Tyr-Pro-Phe-Phe-NH-(CH2)5-(C=O)-D...) Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)CCCCCNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)Cc4ccc(O)cc4)C(N)=O)C(=O)c3cc2c1 Show InChI InChI=1S/C55H63N9O9/c1-62(2)39-22-21-37-31-41-42(32-38(37)30-39)54(72)64(53(41)71)33-46(49(57)67)59-48(66)18-10-5-11-25-58-50(68)44(28-34-13-6-3-7-14-34)60-51(69)45(29-35-15-8-4-9-16-35)61-52(70)47-17-12-26-63(47)55(73)43(56)27-36-19-23-40(65)24-20-36/h3-4,6-9,13-16,19-24,30-32,43-47,65H,5,10-12,17-18,25-29,33,56H2,1-2H3,(H2,57,67)(H,58,68)(H,59,66)(H,60,69)(H,61,70)/t43-,44-,45-,46?,47-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.94E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50188537 (CHEMBL208916 | H-Dmt-Tic-Glu-Dap(6DMN)-NH(2)) Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)[C@H](CCC(O)=O)NC(=O)C4Cc5ccccc5C(N4)C(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)C(N)=O)C(=O)c3cc2c1 Show InChI InChI=1S/C43H47N7O9/c1-21-13-27(51)14-22(2)29(21)19-32(44)38(54)37-28-8-6-5-7-24(28)18-34(46-37)41(57)47-33(11-12-36(52)53)40(56)48-35(39(45)55)20-50-42(58)30-16-23-9-10-26(49(3)4)15-25(23)17-31(30)43(50)59/h5-10,13-17,32-35,37,46,51H,11-12,18-20,44H2,1-4H3,(H2,45,55)(H,47,57)(H,48,56)(H,52,53)/t32-,33-,34?,35?,37?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.88E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50496975 (CHEMBL3233400) Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H](Cl)Cc2ccccc2)[C@H]1O)C(O)=O |r,t:5| Show InChI InChI=1S/C15H17ClO5/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,17-18,21H,6,8H2,(H,19,20)/t11-,12-,13-,15+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.05E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot ...				J Med Chem 57: 3494-510 (2014) Article DOI: 10.1021/jm500175z BindingDB Entry DOI: 10.7270/Q29S1V1H
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50496972 (CHEMBL3233398) Show SMILES O[C@H](Cc1ccccc1)C1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O |r,t:10| Show InChI InChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12-,13-,15+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot ...				J Med Chem 57: 3494-510 (2014) Article DOI: 10.1021/jm500175z BindingDB Entry DOI: 10.7270/Q29S1V1H
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50496970 (CHEMBL3233016) Show SMILES O[C@@H](Cc1ccccc1)C1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O |r,t:10| Show InChI InChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12+,13+,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot ...				J Med Chem 57: 3494-510 (2014) Article DOI: 10.1021/jm500175z BindingDB Entry DOI: 10.7270/Q29S1V1H
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50496973 (CHEMBL3233399) Show SMILES O[C@@H]1C[C@@](O)(C=C([C@@H](Cl)Cc2ccccc2)[C@H]1O)C(O)=O |r,t:5| Show InChI InChI=1S/C15H17ClO5/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,17-18,21H,6,8H2,(H,19,20)/t11-,12+,13+,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.05E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot ...				J Med Chem 57: 3494-510 (2014) Article DOI: 10.1021/jm500175z BindingDB Entry DOI: 10.7270/Q29S1V1H
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50496974 (CHEMBL3233397) Show SMILES OCCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O |r,t:3| Show InChI InChI=1S/C9H14O6/c10-2-1-5-3-9(15,8(13)14)4-6(11)7(5)12/h3,6-7,10-12,15H,1-2,4H2,(H,13,14)/t6-,7-,9+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	1.88E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot ...				J Med Chem 57: 3494-510 (2014) Article DOI: 10.1021/jm500175z BindingDB Entry DOI: 10.7270/Q29S1V1H
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50496971 (CHEMBL3233396) Show SMILES OCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O |r,t:2| Show InChI InChI=1S/C8H12O6/c9-3-4-1-8(14,7(12)13)2-5(10)6(4)11/h1,5-6,9-11,14H,2-3H2,(H,12,13)/t5-,6-,8+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	2.82E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot ...				J Med Chem 57: 3494-510 (2014) Article DOI: 10.1021/jm500175z BindingDB Entry DOI: 10.7270/Q29S1V1H
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50188537 (CHEMBL208916 | H-Dmt-Tic-Glu-Dap(6DMN)-NH(2)) Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)[C@H](CCC(O)=O)NC(=O)C4Cc5ccccc5C(N4)C(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)C(N)=O)C(=O)c3cc2c1 Show InChI InChI=1S/C43H47N7O9/c1-21-13-27(51)14-22(2)29(21)19-32(44)38(54)37-28-8-6-5-7-24(28)18-34(46-37)41(57)47-33(11-12-36(52)53)40(56)48-35(39(45)55)20-50-42(58)30-16-23-9-10-26(49(3)4)15-25(23)17-31(30)43(50)59/h5-10,13-17,32-35,37,46,51H,11-12,18-20,44H2,1-4H3,(H2,45,55)(H,47,57)(H,48,56)(H,52,53)/t32-,33-,34?,35?,37?/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Functional bioactivity against mu opioid receptor in guinea-pig ileum				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50188535 (CHEMBL219407 | H-Tyr-Pro-Phe-Phe-NH-(CH2)5-NH-(C=S...) Show SMILES [#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=S)-[#7]=[#6]-1-[#6]=[#6]\[#6](-[#6](=[#6]-1)-[#6](-[#8])=O)=[#6]-1\c2ccc(-[#8])cc2-[#8]-c2cc(-[#8])ccc-12 |w:50.53,c:56,59| Show InChI InChI=1S/C58H59N7O10S/c59-46(29-37-16-19-39(66)20-17-37)56(72)65-28-10-15-49(65)55(71)64-48(31-36-13-6-2-7-14-36)54(70)63-47(30-35-11-4-1-5-12-35)53(69)60-26-8-3-9-27-61-58(76)62-38-18-23-42(45(32-38)57(73)74)52-43-24-21-40(67)33-50(43)75-51-34-41(68)22-25-44(51)52/h1-2,4-7,11-14,16-25,32-34,46-49,66-68H,3,8-10,15,26-31,59H2,(H,60,69)(H,61,76)(H,63,70)(H,64,71)(H,73,74)/t46-,47-,48-,49-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Functional bioactivity against mu opioid receptor in guinea-pig ileum				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50188535 (CHEMBL219407 | H-Tyr-Pro-Phe-Phe-NH-(CH2)5-NH-(C=S...) Show SMILES [#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=S)-[#7]=[#6]-1-[#6]=[#6]\[#6](-[#6](=[#6]-1)-[#6](-[#8])=O)=[#6]-1\c2ccc(-[#8])cc2-[#8]-c2cc(-[#8])ccc-12 |w:50.53,c:56,59| Show InChI InChI=1S/C58H59N7O10S/c59-46(29-37-16-19-39(66)20-17-37)56(72)65-28-10-15-49(65)55(71)64-48(31-36-13-6-2-7-14-36)54(70)63-47(30-35-11-4-1-5-12-35)53(69)60-26-8-3-9-27-61-58(76)62-38-18-23-42(45(32-38)57(73)74)52-43-24-21-40(67)33-50(43)75-51-34-41(68)22-25-44(51)52/h1-2,4-7,11-14,16-25,32-34,46-49,66-68H,3,8-10,15,26-31,59H2,(H,60,69)(H,61,76)(H,63,70)(H,64,71)(H,73,74)/t46-,47-,48-,49-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Functional bioactivity against delta opioid receptor in mouse vas deferens				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50188534 ((H-Dmt-Tic-Glu-NH-(CH(2))(5)-CO-Dap(6DMN)-NH(2) | ...) Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)CCCCCNC(=O)[C@H](CCC(O)=O)NC(=O)C4Cc5ccccc5CN4C(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)C(N)=O)C(=O)c3cc2c1 Show InChI InChI=1S/C49H58N8O10/c1-27-18-34(58)19-28(2)35(27)24-38(50)49(67)56-25-31-11-8-7-10-29(31)23-41(56)46(64)54-39(15-16-43(60)61)45(63)52-17-9-5-6-12-42(59)53-40(44(51)62)26-57-47(65)36-21-30-13-14-33(55(3)4)20-32(30)22-37(36)48(57)66/h7-8,10-11,13-14,18-22,38-41,58H,5-6,9,12,15-17,23-26,50H2,1-4H3,(H2,51,62)(H,52,63)(H,53,59)(H,54,64)(H,60,61)/t38-,39-,40?,41?/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	244	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Functional bioactivity against mu opioid receptor in guinea-pig ileum				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50188533 (CHEMBL411335 | H-Tyr-Pro-Phe-Phe-NH-(CH2)5-(C=O)-D...) Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)CCCCCNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)Cc4ccc(O)cc4)C(N)=O)C(=O)c3cc2c1 Show InChI InChI=1S/C55H63N9O9/c1-62(2)39-22-21-37-31-41-42(32-38(37)30-39)54(72)64(53(41)71)33-46(49(57)67)59-48(66)18-10-5-11-25-58-50(68)44(28-34-13-6-3-7-14-34)60-51(69)45(29-35-15-8-4-9-16-35)61-52(70)47-17-12-26-63(47)55(73)43(56)27-36-19-23-40(65)24-20-36/h3-4,6-9,13-16,19-24,30-32,43-47,65H,5,10-12,17-18,25-29,33,56H2,1-2H3,(H2,57,67)(H,58,68)(H,59,66)(H,60,69)(H,61,70)/t43-,44-,45-,46?,47-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	253	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Functional bioactivity against mu opioid receptor in guinea-pig ileum				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50188533 (CHEMBL411335 | H-Tyr-Pro-Phe-Phe-NH-(CH2)5-(C=O)-D...) Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)CCCCCNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)Cc4ccc(O)cc4)C(N)=O)C(=O)c3cc2c1 Show InChI InChI=1S/C55H63N9O9/c1-62(2)39-22-21-37-31-41-42(32-38(37)30-39)54(72)64(53(41)71)33-46(49(57)67)59-48(66)18-10-5-11-25-58-50(68)44(28-34-13-6-3-7-14-34)60-51(69)45(29-35-15-8-4-9-16-35)61-52(70)47-17-12-26-63(47)55(73)43(56)27-36-19-23-40(65)24-20-36/h3-4,6-9,13-16,19-24,30-32,43-47,65H,5,10-12,17-18,25-29,33,56H2,1-2H3,(H2,57,67)(H,58,68)(H,59,66)(H,60,69)(H,61,70)/t43-,44-,45-,46?,47-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Functional bioactivity against delta opioid receptor in mouse vas deferens				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50188536 (CHEMBL207661 | H-Tyr-Pro-Dap(6DMN)-Phe-NH2) Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(=O)c3cc2c1 Show InChI InChI=1S/C40H43N7O7/c1-45(2)27-13-12-25-20-29-30(21-26(25)19-27)39(53)47(38(29)52)22-33(36(50)43-32(35(42)49)18-23-7-4-3-5-8-23)44-37(51)34-9-6-16-46(34)40(54)31(41)17-24-10-14-28(48)15-11-24/h3-5,7-8,10-15,19-21,31-34,48H,6,9,16-18,22,41H2,1-2H3,(H2,42,49)(H,43,50)(H,44,51)/t31-,32-,33?,34-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	389	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Functional bioactivity against mu opioid receptor in guinea-pig ileum				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50188536 (CHEMBL207661 | H-Tyr-Pro-Dap(6DMN)-Phe-NH2) Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(=O)c3cc2c1 Show InChI InChI=1S/C40H43N7O7/c1-45(2)27-13-12-25-20-29-30(21-26(25)19-27)39(53)47(38(29)52)22-33(36(50)43-32(35(42)49)18-23-7-4-3-5-8-23)44-37(51)34-9-6-16-46(34)40(54)31(41)17-24-10-14-28(48)15-11-24/h3-5,7-8,10-15,19-21,31-34,48H,6,9,16-18,22,41H2,1-2H3,(H2,42,49)(H,43,50)(H,44,51)/t31-,32-,33?,34-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Functional bioactivity against delta opioid receptor in mouse vas deferens				J Med Chem 49: 3653-8 (2006) Article DOI: 10.1021/jm060343t BindingDB Entry DOI: 10.7270/Q25M65B6
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445595 (CHEMBL3103453) Show SMILES ONC(=O)CC(CCOCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C19H20Cl2FNO3/c20-15-3-6-17(18(21)12-15)14(11-19(24)23-25)8-10-26-9-7-13-1-4-16(22)5-2-13/h1-6,12,14,25H,7-11H2,(H,23,24)	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	970	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445596 (CHEMBL3103447) Show SMILES COc1cc(F)ccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C18H17Cl2FN2O4/c1-27-16-9-12(21)3-5-15(16)22-17(24)6-10(7-18(25)23-26)13-4-2-11(19)8-14(13)20/h2-5,8-10,26H,6-7H2,1H3,(H,22,24)(H,23,25)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					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	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445602 (CHEMBL3103450) Show SMILES ONC(=O)CC(CC(=O)NCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C19H19Cl2FN2O3/c20-14-3-6-16(17(21)11-14)13(10-19(26)24-27)9-18(25)23-8-7-12-1-4-15(22)5-2-12/h1-6,11,13,27H,7-10H2,(H,23,25)(H,24,26)	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	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445599 (CHEMBL3103454) Show SMILES ONC(=O)CC(CCOCc1ccccc1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C18H19Cl2NO3/c19-15-6-7-16(17(20)11-15)14(10-18(22)21-23)8-9-24-12-13-4-2-1-3-5-13/h1-7,11,14,23H,8-10,12H2,(H,21,22)	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	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445598 (CHEMBL3103455) Show SMILES ONC(=O)CC(CCOCC=C)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C14H17Cl2NO3/c1-2-6-20-7-5-10(8-14(18)17-19)12-4-3-11(15)9-13(12)16/h2-4,9-10,19H,1,5-8H2,(H,17,18)	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	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445603 (CHEMBL3103449) Show SMILES ONC(=O)CC(CC(=O)Nc1ccc(Br)cc1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C17H15BrCl2N2O3/c18-11-1-4-13(5-2-11)21-16(23)7-10(8-17(24)22-25)14-6-3-12(19)9-15(14)20/h1-6,9-10,25H,7-8H2,(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	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445601 (CHEMBL3103451) Show SMILES COc1ccc(CCNC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C20H22Cl2N2O4/c1-28-16-5-2-13(3-6-16)8-9-23-19(25)10-14(11-20(26)24-27)17-7-4-15(21)12-18(17)22/h2-7,12,14,27H,8-11H2,1H3,(H,23,25)(H,24,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445600 (CHEMBL3103452) Show SMILES ONC(=O)CC(CC(=O)NCCC1CC1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C16H20Cl2N2O3/c17-12-3-4-13(14(18)9-12)11(8-16(22)20-23)7-15(21)19-6-5-10-1-2-10/h3-4,9-11,23H,1-2,5-8H2,(H,19,21)(H,20,22)	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	9.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445597 (CHEMBL3103456) Show SMILES ONC(=O)CC(CCOCC12CC3CC(CC(Br)(C3)C1)C2)c1ccc(Cl)cc1Cl |TLB:9:10:13.12.18:15,THB:11:12:15:20.10.19,11:10:13.12.18:15,19:10:13:18.16.15,19:16:13:20.11.10,17:16:13:20.11.10,9:10:13:18.16.15| Show InChI InChI=1S/C22H28BrCl2NO3/c23-22-10-14-5-15(11-22)9-21(8-14,12-22)13-29-4-3-16(6-20(27)26-28)18-2-1-17(24)7-19(18)25/h1-2,7,14-16,28H,3-6,8-13H2,(H,26,27)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445594 (CHEMBL3103459) Show SMILES COc1cc(F)ccc1NC(=O)CC(CC(=O)NOC(=O)NCc1ccccc1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C26H24Cl2FN3O5/c1-36-23-14-19(29)8-10-22(23)31-24(33)11-17(20-9-7-18(27)13-21(20)28)12-25(34)32-37-26(35)30-15-16-5-3-2-4-6-16/h2-10,13-14,17H,11-12,15H2,1H3,(H,30,35)(H,31,33)(H,32,34)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall A hyper BoNT/A light chain expressed in human induced pluripotent stem cell-derived neurons after 8 hrs by W...				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445592 (CHEMBL3103461) Show SMILES Clc1ccc(C(CC(=O)NOC(=O)NCc2ccccc2)CC(=O)Nc2ccc(Br)cc2)c(Cl)c1 Show InChI InChI=1S/C25H22BrCl2N3O4/c26-18-6-9-20(10-7-18)30-23(32)12-17(21-11-8-19(27)14-22(21)28)13-24(33)31-35-25(34)29-15-16-4-2-1-3-5-16/h1-11,14,17H,12-13,15H2,(H,29,34)(H,30,32)(H,31,33)	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	n/a	n/a	1.98E+5	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall A hyper BoNT/A light chain expressed in human induced pluripotent stem cell-derived neurons after 8 hrs by W...				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445591 (CHEMBL3103462) Show SMILES Fc1ccc(CCNC(=O)CC(CC(=O)NOC(=O)NCc2ccccc2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C27H26Cl2FN3O4/c28-21-8-11-23(24(29)16-21)20(14-25(34)31-13-12-18-6-9-22(30)10-7-18)15-26(35)33-37-27(36)32-17-19-4-2-1-3-5-19/h1-11,16,20H,12-15,17H2,(H,31,34)(H,32,36)(H,33,35)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall A hyper BoNT/A light chain expressed in human induced pluripotent stem cell-derived neurons after 8 hrs by W...				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445593 (CHEMBL3103460) Show SMILES Cc1ccccc1NC(=O)CC(CC(=O)NOC(=O)NCc1ccccc1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C26H25Cl2N3O4/c1-17-7-5-6-10-23(17)30-24(32)13-19(21-12-11-20(27)15-22(21)28)14-25(33)31-35-26(34)29-16-18-8-3-2-4-9-18/h2-12,15,19H,13-14,16H2,1H3,(H,29,34)(H,30,32)(H,31,33)	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	n/a	n/a	2.09E+5	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall A hyper BoNT/A light chain expressed in human induced pluripotent stem cell-derived neurons after 8 hrs by W...				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445590 (CHEMBL3103445) Show SMILES Clc1ccc(C(CCOCC23CC4CC(CC(Br)(C4)C2)C3)CC(=O)NOC(=O)NCc2ccccc2)c(Cl)c1 |TLB:9:10:13.12.18:15,THB:11:12:15:20.10.19,11:10:13.12.18:15,19:10:13:18.16.15,19:16:13:20.11.10,17:16:13:20.11.10,9:10:13:18.16.15| Show InChI InChI=1S/C30H35BrCl2N2O4/c31-30-15-21-10-22(16-30)14-29(13-21,18-30)19-38-9-8-23(25-7-6-24(32)12-26(25)33)11-27(36)35-39-28(37)34-17-20-4-2-1-3-5-20/h1-7,12,21-23H,8-11,13-19H2,(H,34,37)(H,35,36)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall A hyper BoNT/A light chain expressed in human induced pluripotent stem cell-derived neurons after 8 hrs by W...				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair