Compile Data Set for Download or QSAR

Found 613 hits with Last Name = 'bello' and Initial = 'c'   

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
Beta-lactamase 1 (Bacillus cereus)	BDBM50450973 (CHEMBL4209255) Show SMILES OB(O)CNC(=O)S(=O)(=O)c1cc(cc(c1)C(F)(F)F)-c1nnn[nH]1 Show InChI InChI=1S/C10H9BF3N5O5S/c12-10(13,14)6-1-5(8-16-18-19-17-8)2-7(3-6)25(23,24)9(20)15-4-11(21)22/h1-3,21-22H,4H2,(H,15,20)(H,16,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of Bacillus cereus beta-lactamase AmpC using CENTA as substrate up to 30 mins by Lineweaver-Burk plot analysis				Bioorg Med Chem Lett 27: 4221-4228 (2017) Article DOI: 10.1016/j.bmcl.2017.08.027 BindingDB Entry DOI: 10.7270/Q2N0193Z
					More data for this Ligand-Target Pair
Beta-lactamase 1 (Bacillus cereus)	BDBM50450974 (CHEMBL4206040) Show SMILES OB(O)CNC(=O)S(=O)(=O)c1cc(Cl)cc(c1)-c1nnn[nH]1 Show InChI InChI=1S/C9H9BClN5O5S/c11-6-1-5(8-13-15-16-14-8)2-7(3-6)22(20,21)9(17)12-4-10(18)19/h1-3,18-19H,4H2,(H,12,17)(H,13,14,15,16)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of Bacillus cereus beta-lactamase AmpC using CENTA as substrate up to 30 mins by Lineweaver-Burk plot analysis				Bioorg Med Chem Lett 27: 4221-4228 (2017) Article DOI: 10.1016/j.bmcl.2017.08.027 BindingDB Entry DOI: 10.7270/Q2N0193Z
					More data for this Ligand-Target Pair
Beta-lactamase 1 (Bacillus cereus)	BDBM50450969 (CHEMBL4217629) Show SMILES OB(O)CNC(=O)S(=O)(=O)c1ccnc(c1)-c1nnn[nH]1 Show InChI InChI=1S/C8H9BN6O5S/c16-8(11-4-9(17)18)21(19,20)5-1-2-10-6(3-5)7-12-14-15-13-7/h1-3,17-18H,4H2,(H,11,16)(H,12,13,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of Bacillus cereus beta-lactamase AmpC using CENTA as substrate up to 30 mins by Lineweaver-Burk plot analysis				Bioorg Med Chem Lett 27: 4221-4228 (2017) Article DOI: 10.1016/j.bmcl.2017.08.027 BindingDB Entry DOI: 10.7270/Q2N0193Z
					More data for this Ligand-Target Pair
Melanocortin receptor 4 (Homo sapiens (Human))	BDBM50114077 (6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...) Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-4 receptor (hMC4R)				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Melanocortin receptor 3 (Homo sapiens (Human))	BDBM50114077 (6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...) Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Melanocortin receptor 5 (Homo sapiens (Human))	BDBM50114083 (9-Benzyl-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3...) Show SMILES C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C39H48N10O7/c1-23-36(53)48-31(18-25-20-43-28-12-6-5-11-27(25)28)38(55)47-29(35(40)52)13-7-8-16-42-33(50)14-15-34(51)46-32(19-26-21-41-22-44-26)39(56)49-30(37(54)45-23)17-24-9-3-2-4-10-24/h2-6,9-12,20-23,29-32,43H,7-8,13-19H2,1H3,(H2,40,52)(H,41,44)(H,42,50)(H,45,54)(H,46,51)(H,47,55)(H,48,53)(H,49,56)/t23-,29+,30+,31+,32-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Melanocortin receptor 5 (Homo sapiens (Human))	BDBM50114088 (9-Benzyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...) Show SMILES C[C@@H]1NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(N)=O Show InChI InChI=1S/C39H53N11O7/c1-23-35(54)49-30(20-24-10-3-2-4-11-24)37(56)48-29(15-9-19-44-39(41)42)36(55)50-31(21-25-22-45-27-13-6-5-12-26(25)27)38(57)47-28(34(40)53)14-7-8-18-43-32(51)16-17-33(52)46-23/h2-6,10-13,22-23,28-31,45H,7-9,14-21H2,1H3,(H2,40,53)(H,43,51)(H,46,52)(H,47,57)(H,48,56)(H,49,54)(H,50,55)(H4,41,42,44)/t23-,28+,29-,30+,31+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Tissue alpha-L-fucosidase (Bos taurus)	BDBM50304627 ((2S,3S,4R,5R,6S)-6-methylpiperidine-2,3,4,5-tetrao...) Show SMILES C[C@@H]1N[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C6H13NO4/c1-2-3(8)4(9)5(10)6(11)7-2/h2-11H,1H3/t2-,3+,4+,5-,6-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Reims Champagne-Ardenne Curated by ChEMBL					Assay Description Inhibition of bovine kidney alpha-L-fucosidase by para-nitrophenolate release assay				Bioorg Med Chem 17: 8020-6 (2009) Article DOI: 10.1016/j.bmc.2009.10.010 BindingDB Entry DOI: 10.7270/Q2FB5307
					More data for this Ligand-Target Pair
Melanocortin receptor 5 (Homo sapiens (Human))	BDBM50114077 (6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...) Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Melanocortin receptor 5 (Homo sapiens (Human))	BDBM50114085 ((O)C-(C6H4)-C(O)-c[His-D-Phe-Arg-Trp-Lys]-NH2) (MK...) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2ccccc2C(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C46H55N13O7/c47-39(60)34-17-8-9-19-51-40(61)31-14-4-5-15-32(31)41(62)57-38(23-29-25-50-26-54-29)45(66)58-36(21-27-11-2-1-3-12-27)43(64)56-35(18-10-20-52-46(48)49)42(63)59-37(44(65)55-34)22-28-24-53-33-16-7-6-13-30(28)33/h1-7,11-16,24-26,34-38,53H,8-10,17-23H2,(H2,47,60)(H,50,54)(H,51,61)(H,55,65)(H,56,64)(H,57,62)(H,58,66)(H,59,63)(H4,48,49,52)/t34-,35+,36-,37-,38+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Melanocortin receptor 4 (Homo sapiens (Human))	BDBM50114083 (9-Benzyl-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3...) Show SMILES C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C39H48N10O7/c1-23-36(53)48-31(18-25-20-43-28-12-6-5-11-27(25)28)38(55)47-29(35(40)52)13-7-8-16-42-33(50)14-15-34(51)46-32(19-26-21-41-22-44-26)39(56)49-30(37(54)45-23)17-24-9-3-2-4-10-24/h2-6,9-12,20-23,29-32,43H,7-8,13-19H2,1H3,(H2,40,52)(H,41,44)(H,42,50)(H,45,54)(H,46,51)(H,47,55)(H,48,53)(H,49,56)/t23-,29+,30+,31+,32-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-4 receptor (hMC4R)				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Melanocortin receptor 4 (Homo sapiens (Human))	BDBM50114079 (15-(2-Acetylamino-hexanoylamino)-9-benzyl-6-(3-gua...) Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O |r| Show InChI InChI=1S/C51H71N15O9/c1-3-4-17-37(60-30(2)67)45(70)66-42-26-43(68)56-21-12-6-9-19-36(44(52)69)61-48(73)40(24-32-27-58-35-18-11-10-16-34(32)35)64-46(71)38(20-13-22-57-51(53)54)62-47(72)39(23-31-14-7-5-8-15-31)63-49(74)41(65-50(42)75)25-33-28-55-29-59-33/h5,7-8,10-11,14-16,18,27-29,36-42,58H,3-4,6,9,12-13,17,19-26H2,1-2H3,(H2,52,69)(H,55,59)(H,56,68)(H,60,67)(H,61,73)(H,62,72)(H,63,74)(H,64,71)(H,65,75)(H,66,70)(H4,53,54,57)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-4 receptor (hMC4R)				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Melanocortin receptor 3 (Homo sapiens (Human))	BDBM50114079 (15-(2-Acetylamino-hexanoylamino)-9-benzyl-6-(3-gua...) Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O |r| Show InChI InChI=1S/C51H71N15O9/c1-3-4-17-37(60-30(2)67)45(70)66-42-26-43(68)56-21-12-6-9-19-36(44(52)69)61-48(73)40(24-32-27-58-35-18-11-10-16-34(32)35)64-46(71)38(20-13-22-57-51(53)54)62-47(72)39(23-31-14-7-5-8-15-31)63-49(74)41(65-50(42)75)25-33-28-55-29-59-33/h5,7-8,10-11,14-16,18,27-29,36-42,58H,3-4,6,9,12-13,17,19-26H2,1-2H3,(H2,52,69)(H,55,59)(H,56,68)(H,60,67)(H,61,73)(H,62,72)(H,63,74)(H,64,71)(H,65,75)(H,66,70)(H4,53,54,57)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Beta-lactamase 1 (Bacillus cereus)	BDBM50450975 (CHEMBL4204887) Show SMILES OB(O)CNC(=O)S(=O)(=O)Cc1cccc(c1)C(O)=O Show InChI InChI=1S/C10H12BNO7S/c13-9(14)8-3-1-2-7(4-8)5-20(18,19)10(15)12-6-11(16)17/h1-4,16-17H,5-6H2,(H,12,15)(H,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of Bacillus cereus beta-lactamase AmpC using CENTA as substrate up to 30 mins by Lineweaver-Burk plot analysis				Bioorg Med Chem Lett 27: 4221-4228 (2017) Article DOI: 10.1016/j.bmcl.2017.08.027 BindingDB Entry DOI: 10.7270/Q2N0193Z
					More data for this Ligand-Target Pair
Tissue alpha-L-fucosidase (Bos taurus)	BDBM50065258 ((2S,3R,4S,5R)-2-Methyl-piperidine-3,4,5-triol | (2...) Show SMILES C[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O Show InChI InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-10H,2H2,1H3/t3-,4+,5+,6-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Reims Champagne-Ardenne Curated by ChEMBL					Assay Description Inhibition of bovine kidney alpha-L-fucosidase by para-nitrophenolate release assay				Bioorg Med Chem 17: 8020-6 (2009) Article DOI: 10.1016/j.bmc.2009.10.010 BindingDB Entry DOI: 10.7270/Q2FB5307
					More data for this Ligand-Target Pair				3D Structure (crystal)
Melanocortin receptor 4 (Homo sapiens (Human))	BDBM50114087 (9-Benzyl-6-(3-guanidino-propyl)-12-(3H-imidazol-4-...) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C42H55N13O7/c43-37(58)30-13-6-7-17-47-35(56)15-16-36(57)51-34(21-27-23-46-24-50-27)41(62)54-32(19-25-9-2-1-3-10-25)39(60)53-31(14-8-18-48-42(44)45)38(59)55-33(40(61)52-30)20-26-22-49-29-12-5-4-11-28(26)29/h1-5,9-12,22-24,30-34,49H,6-8,13-21H2,(H2,43,58)(H,46,50)(H,47,56)(H,51,57)(H,52,61)(H,53,60)(H,54,62)(H,55,59)(H4,44,45,48)/t30-,31+,32-,33-,34+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-4 receptor (hMC4R)				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Melanocortin receptor 3 (Homo sapiens (Human))	BDBM50114078 (8-(3-Guanidino-propyl)-2-(3H-imidazol-4-ylmethyl)-...) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C47H59N13O7/c48-42(63)35-13-5-6-19-52-40(61)15-7-16-41(62)56-39(24-32-26-51-27-55-32)46(67)59-37(22-28-17-18-29-9-1-2-10-30(29)21-28)44(65)58-36(14-8-20-53-47(49)50)43(64)60-38(45(66)57-35)23-31-25-54-34-12-4-3-11-33(31)34/h1-4,9-12,17-18,21,25-27,35-39,54H,5-8,13-16,19-20,22-24H2,(H2,48,63)(H,51,55)(H,52,61)(H,56,62)(H,57,66)(H,58,65)(H,59,67)(H,60,64)(H4,49,50,53)/t35-,36+,37-,38-,39+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Melanocortin receptor 5 (Homo sapiens (Human))	BDBM50114079 (15-(2-Acetylamino-hexanoylamino)-9-benzyl-6-(3-gua...) Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O |r| Show InChI InChI=1S/C51H71N15O9/c1-3-4-17-37(60-30(2)67)45(70)66-42-26-43(68)56-21-12-6-9-19-36(44(52)69)61-48(73)40(24-32-27-58-35-18-11-10-16-34(32)35)64-46(71)38(20-13-22-57-51(53)54)62-47(72)39(23-31-14-7-5-8-15-31)63-49(74)41(65-50(42)75)25-33-28-55-29-59-33/h5,7-8,10-11,14-16,18,27-29,36-42,58H,3-4,6,9,12-13,17,19-26H2,1-2H3,(H2,52,69)(H,55,59)(H,56,68)(H,60,67)(H,61,73)(H,62,72)(H,63,74)(H,64,71)(H,65,75)(H,66,70)(H4,53,54,57)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Melanocortin receptor 3 (Homo sapiens (Human))	BDBM50114084 ((O)C-(C6H4)-C(O)-c[His-D-Nal(2')-Arg-Trp-Lys]-NH2)...) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2ccccc2C(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C50H57N13O7/c51-43(64)38-16-7-8-20-55-44(65)35-13-3-4-14-36(35)45(66)61-42(25-33-27-54-28-58-33)49(70)62-40(23-29-18-19-30-10-1-2-11-31(30)22-29)47(68)60-39(17-9-21-56-50(52)53)46(67)63-41(48(69)59-38)24-32-26-57-37-15-6-5-12-34(32)37/h1-6,10-15,18-19,22,26-28,38-42,57H,7-9,16-17,20-21,23-25H2,(H2,51,64)(H,54,58)(H,55,65)(H,59,69)(H,60,68)(H,61,66)(H,62,70)(H,63,67)(H4,52,53,56)/t38-,39+,40-,41-,42+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Tissue alpha-L-fucosidase (Bos taurus)	BDBM50304628 ((2S,3R,4S)-2-methyl-3,4-dihydro-2H-pyrrole-3,4-dio...) Show SMILES C[C@@H]1NC[C@H](O)C1=O |r| Show InChI InChI=1S/C5H9NO2/c1-3-5(8)4(7)2-6-3/h3-4,6-7H,2H2,1H3/t3-,4-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Reims Champagne-Ardenne Curated by ChEMBL					Assay Description Inhibition of bovine kidney alpha-L-fucosidase by para-nitrophenolate release assay				Bioorg Med Chem 17: 8020-6 (2009) Article DOI: 10.1016/j.bmc.2009.10.010 BindingDB Entry DOI: 10.7270/Q2FB5307
					More data for this Ligand-Target Pair
Melanocortin receptor 3 (Homo sapiens (Human))	BDBM50114080 (6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C46H57N13O7/c47-41(62)34-12-5-6-18-51-39(60)16-17-40(61)55-38(23-31-25-50-26-54-31)45(66)58-36(21-27-14-15-28-8-1-2-9-29(28)20-27)43(64)57-35(13-7-19-52-46(48)49)42(63)59-37(44(65)56-34)22-30-24-53-33-11-4-3-10-32(30)33/h1-4,8-11,14-15,20,24-26,34-38,53H,5-7,12-13,16-19,21-23H2,(H2,47,62)(H,50,54)(H,51,60)(H,55,61)(H,56,65)(H,57,64)(H,58,66)(H,59,63)(H4,48,49,52)/t34-,35+,36-,37-,38+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Melanocortin receptor 5 (Homo sapiens (Human))	BDBM50114078 (8-(3-Guanidino-propyl)-2-(3H-imidazol-4-ylmethyl)-...) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C47H59N13O7/c48-42(63)35-13-5-6-19-52-40(61)15-7-16-41(62)56-39(24-32-26-51-27-55-32)46(67)59-37(22-28-17-18-29-9-1-2-10-30(29)21-28)44(65)58-36(14-8-20-53-47(49)50)43(64)60-38(45(66)57-35)23-31-25-54-34-12-4-3-11-33(31)34/h1-4,9-12,17-18,21,25-27,35-39,54H,5-8,13-16,19-20,22-24H2,(H2,48,63)(H,51,55)(H,52,61)(H,56,62)(H,57,66)(H,58,65)(H,59,67)(H,60,64)(H4,49,50,53)/t35-,36+,37-,38-,39+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50303445 (CHEMBL567563 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2cc3ccccc3s2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-10-5-9-3-1-2-4-13(9)23-10/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/p-1/t11-,14+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	28	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 Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50303446 (CHEMBL576247 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2ccc3sccc3c2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-9-1-2-13-10(5-9)3-4-23-13/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/p-1/t11-,14+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	31	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 Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352031 (CHEMBL1823560) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2cc3ccc(Cl)cc3s2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C16H15ClO6S/c17-9-2-1-8-3-10(24-13(8)4-9)7-23-12-6-16(22,15(20)21)5-11(18)14(12)19/h1-4,6,11,14,18-19,22H,5,7H2,(H,20,21)/p-1/t11-,14+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	35	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 Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352032 (CHEMBL1823561) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2ccc3ccccc3c2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C18H18O6/c19-14-8-18(23,17(21)22)9-15(16(14)20)24-10-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,9,14,16,19-20,23H,8,10H2,(H,21,22)/p-1/t14-,16+,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	35	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 Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352030 (CHEMBL1823559) Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cn(nn1)-c1ccccc1)C(O)=O |r,c:5| Show InChI InChI=1S/C15H15N3O5/c19-12-7-15(23,14(21)22)6-10(13(12)20)11-8-18(17-16-11)9-4-2-1-3-5-9/h1-6,8,12-13,19-20,23H,7H2,(H,21,22)/t12-,13-,15+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	39	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 Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352033 (CHEMBL1823562) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cc3ccccc3s2)=C(OCc2cc3ccccc3s2)[C@H]1O |r,t:20| Show InChI InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-16-9-14-5-1-3-7-20(14)32-16)23(22(19)27)31-13-17-10-15-6-2-4-8-21(15)33-17/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/p-1/t19-,22+,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	40	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 Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50303444 (CHEMBL567564 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...) Show SMILES Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)[C@@H]3O)C([O-])=O)cc2c1 |r,t:9| Show InChI InChI=1S/C17H18O6S/c1-9-2-3-14-10(4-9)5-11(24-14)8-23-13-7-17(22,16(20)21)6-12(18)15(13)19/h2-5,7,12,15,18-19,22H,6,8H2,1H3,(H,20,21)/p-1/t12-,15+,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	42.5	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 Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50352020 (CHEMBL1823563) Show SMILES Cc1ccc2sc(COC3=C(Cc4cc5cc(C)ccc5s4)[C@](O)(C[C@@H](O)[C@@H]3O)C([O-])=O)cc2c1 |r,c:9| Show InChI InChI=1S/C27H26O6S2/c1-14-3-5-22-16(7-14)9-18(34-22)11-20-25(24(29)21(28)12-27(20,32)26(30)31)33-13-19-10-17-8-15(2)4-6-23(17)35-19/h3-10,21,24,28-29,32H,11-13H2,1-2H3,(H,30,31)/p-1/t21-,24+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	50	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 Competitive inhibition of Helicobacter pylori DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50170809 ((1R,4R,5R)-1,4,5-Trihydroxy-3-(3-nitro-phenyl)-cyc...) Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)[N+]([O-])=O)C(O)=O |c:5| Show InChI InChI=1S/C13H13NO7/c15-10-6-13(19,12(17)18)5-9(11(10)16)7-2-1-3-8(4-7)14(20)21/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	54	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 Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50170809 ((1R,4R,5R)-1,4,5-Trihydroxy-3-(3-nitro-phenyl)-cyc...) Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)[N+]([O-])=O)C(O)=O |c:5| Show InChI InChI=1S/C13H13NO7/c15-10-6-13(19,12(17)18)5-9(11(10)16)7-2-1-3-8(4-7)14(20)21/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	54	n/a	n/a	n/a	n/a	n/a	n/a	8.2	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2				J Med Chem 48: 4871-81 (2005) Article DOI: 10.1021/jm0501836 BindingDB Entry DOI: 10.7270/Q2RX9BMC
					More data for this Ligand-Target Pair
Melanocortin receptor 4 (Homo sapiens (Human))	BDBM50114084 ((O)C-(C6H4)-C(O)-c[His-D-Nal(2')-Arg-Trp-Lys]-NH2)...) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2ccccc2C(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C50H57N13O7/c51-43(64)38-16-7-8-20-55-44(65)35-13-3-4-14-36(35)45(66)61-42(25-33-27-54-28-58-33)49(70)62-40(23-29-18-19-30-10-1-2-11-31(30)22-29)47(68)60-39(17-9-21-56-50(52)53)46(67)63-41(48(69)59-38)24-32-26-57-37-15-6-5-12-34(32)37/h1-6,10-15,18-19,22,26-28,38-42,57H,7-9,16-17,20-21,23-25H2,(H2,51,64)(H,54,58)(H,55,65)(H,59,69)(H,60,68)(H,61,66)(H,62,70)(H,63,67)(H4,52,53,56)/t38-,39+,40-,41-,42+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-4 receptor (hMC4R)				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Melanocortin receptor 4 (Homo sapiens (Human))	BDBM50114085 ((O)C-(C6H4)-C(O)-c[His-D-Phe-Arg-Trp-Lys]-NH2) (MK...) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2ccccc2C(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C46H55N13O7/c47-39(60)34-17-8-9-19-51-40(61)31-14-4-5-15-32(31)41(62)57-38(23-29-25-50-26-54-29)45(66)58-36(21-27-11-2-1-3-12-27)43(64)56-35(18-10-20-52-46(48)49)42(63)59-37(44(65)55-34)22-28-24-53-33-16-7-6-13-30(28)33/h1-7,11-16,24-26,34-38,53H,8-10,17-23H2,(H2,47,60)(H,50,54)(H,51,61)(H,55,65)(H,56,64)(H,57,62)(H,58,66)(H,59,63)(H4,48,49,52)/t34-,35+,36-,37-,38+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-4 receptor (hMC4R)				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352027 (CHEMBL1823571) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2ccc3sccc3c2)=C(OCc2cccs2)[C@H]1O |r,t:20| Show InChI InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-12-3-4-17-13(8-12)5-7-29-17)19(18(16)23)27-11-14-2-1-6-28-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/p-1/t16-,18+,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	59	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 Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
Melanocortin receptor 3 (Homo sapiens (Human))	BDBM50114087 (9-Benzyl-6-(3-guanidino-propyl)-12-(3H-imidazol-4-...) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C42H55N13O7/c43-37(58)30-13-6-7-17-47-35(56)15-16-36(57)51-34(21-27-23-46-24-50-27)41(62)54-32(19-25-9-2-1-3-10-25)39(60)53-31(14-8-18-48-42(44)45)38(59)55-33(40(61)52-30)20-26-22-49-29-12-5-4-11-28(26)29/h1-5,9-12,22-24,30-34,49H,6-8,13-21H2,(H2,43,58)(H,46,50)(H,47,56)(H,51,57)(H,52,61)(H,53,60)(H,54,62)(H,55,59)(H4,44,45,48)/t30-,31+,32-,33-,34+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	77	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Melanocortin receptor 4 (Homo sapiens (Human))	BDBM50114080 (6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C46H57N13O7/c47-41(62)34-12-5-6-18-51-39(60)16-17-40(61)55-38(23-31-25-50-26-54-31)45(66)58-36(21-27-14-15-28-8-1-2-9-29(28)20-27)43(64)57-35(13-7-19-52-46(48)49)42(63)59-37(44(65)56-34)22-30-24-53-33-11-4-3-10-32(30)33/h1-4,8-11,14-15,20,24-26,34-38,53H,5-7,12-13,16-19,21-23H2,(H2,47,62)(H,50,54)(H,51,60)(H,55,61)(H,56,65)(H,57,64)(H,58,66)(H,59,63)(H4,48,49,52)/t34-,35+,36-,37-,38+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	87	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-4 receptor (hMC4R)				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50352033 (CHEMBL1823562) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cc3ccccc3s2)=C(OCc2cc3ccccc3s2)[C@H]1O |r,t:20| Show InChI InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-16-9-14-5-1-3-7-20(14)32-16)23(22(19)27)31-13-17-10-15-6-2-4-8-21(15)33-17/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/p-1/t19-,22+,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	97	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 Competitive inhibition of Helicobacter pylori DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50352027 (CHEMBL1823571) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2ccc3sccc3c2)=C(OCc2cccs2)[C@H]1O |r,t:20| Show InChI InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-12-3-4-17-13(8-12)5-7-29-17)19(18(16)23)27-11-14-2-1-6-28-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/p-1/t16-,18+,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	100	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 Competitive inhibition of Helicobacter pylori DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
Melanocortin receptor 3 (Homo sapiens (Human))	BDBM50114082 (5-Benzyl-8-(3-guanidino-propyl)-2-(3H-imidazol-4-y...) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C43H57N13O7/c44-38(59)31-14-6-7-18-48-36(57)16-8-17-37(58)52-35(22-28-24-47-25-51-28)42(63)55-33(20-26-10-2-1-3-11-26)40(61)54-32(15-9-19-49-43(45)46)39(60)56-34(41(62)53-31)21-27-23-50-30-13-5-4-12-29(27)30/h1-5,10-13,23-25,31-35,50H,6-9,14-22H2,(H2,44,59)(H,47,51)(H,48,57)(H,52,58)(H,53,62)(H,54,61)(H,55,63)(H,56,60)(H4,45,46,49)/t31-,32+,33-,34-,35+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Beta-lactamase TEM (Escherichia coli)	BDBM50526862 (CHEMBL1231367) Show SMILES CC(=O)N[C@@H](Cc1cccc(c1)C(O)=O)B(O)O |r| Show InChI InChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of Escherichia coli TEM-1 beta-lactamase				J Med Chem 63: 1859-1881 (2020) Article DOI: 10.1021/acs.jmedchem.9b01279 BindingDB Entry DOI: 10.7270/Q27P92V4
					More data for this Ligand-Target Pair				3D Structure (crystal)
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352029 (CHEMBL1823558) Show SMILES O[C@@H]1C[C@@](O)(C=C(\C=C\COc2ccc(F)cc2)[C@H]1O)C(O)=O |r,t:5| Show InChI InChI=1S/C16H17FO6/c17-11-3-5-12(6-4-11)23-7-1-2-10-8-16(22,15(20)21)9-13(18)14(10)19/h1-6,8,13-14,18-19,22H,7,9H2,(H,20,21)/b2-1+/t13-,14-,16+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	120	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 Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair				3D Structure (docked)
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50303444 (CHEMBL567564 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...) Show SMILES Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)[C@@H]3O)C([O-])=O)cc2c1 |r,t:9| Show InChI InChI=1S/C17H18O6S/c1-9-2-3-14-10(4-9)5-11(24-14)8-23-13-7-17(22,16(20)21)6-12(18)15(13)19/h2-5,7,12,15,18-19,22H,6,8H2,1H3,(H,20,21)/p-1/t12-,15+,17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	130	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 Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy				J Med Chem 53: 191-200 (2010) Article DOI: 10.1021/jm9010466 BindingDB Entry DOI: 10.7270/Q2Q52PQ9
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50303445 (CHEMBL567563 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2cc3ccccc3s2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-10-5-9-3-1-2-4-13(9)23-10/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/p-1/t11-,14+,16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	132	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 Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy				J Med Chem 53: 191-200 (2010) Article DOI: 10.1021/jm9010466 BindingDB Entry DOI: 10.7270/Q2Q52PQ9
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50352021 (CHEMBL1823565) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2ccc3sccc3c2)=C(OCc2ccc3sccc3c2)[C@H]1O |r,t:20| Show InChI InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-14-1-3-20-16(9-14)5-7-32-20)23(22(19)27)31-13-15-2-4-21-17(10-15)6-8-33-21/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/p-1/t19-,22+,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	140	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 Competitive inhibition of Helicobacter pylori DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
Melanocortin receptor 3 (Homo sapiens (Human))	BDBM50114086 (CHEMBL433413 | MK-11 | N-[1-(1-{1-[1-(5-Amino-1-ca...) Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(O)=O)C(N)=O Show InChI InChI=1S/C42H57N13O8/c43-17-7-6-13-30(37(44)59)52-40(62)33(20-26-22-49-29-12-5-4-11-28(26)29)55-38(60)31(14-8-18-48-42(45)46)53-39(61)32(19-25-9-2-1-3-10-25)54-41(63)34(21-27-23-47-24-50-27)51-35(56)15-16-36(57)58/h1-5,9-12,22-24,30-34,49H,6-8,13-21,43H2,(H2,44,59)(H,47,50)(H,51,56)(H,52,62)(H,53,61)(H,54,63)(H,55,60)(H,57,58)(H4,45,46,48)/t30-,31-,32+,33-,34-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
Melanocortin receptor 5 (Homo sapiens (Human))	BDBM50114080 (6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C46H57N13O7/c47-41(62)34-12-5-6-18-51-39(60)16-17-40(61)55-38(23-31-25-50-26-54-31)45(66)58-36(21-27-14-15-28-8-1-2-9-29(28)20-27)43(64)57-35(13-7-19-52-46(48)49)42(63)59-37(44(65)56-34)22-30-24-53-33-11-4-3-10-32(30)33/h1-4,8-11,14-15,20,24-26,34-38,53H,5-7,12-13,16-19,21-23H2,(H2,47,62)(H,50,54)(H,51,60)(H,55,61)(H,56,65)(H,57,64)(H,58,66)(H,59,63)(H4,48,49,52)/t34-,35+,36-,37-,38+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50303446 (CHEMBL576247 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2ccc3sccc3c2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-9-1-2-13-10(5-9)3-4-23-13/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/p-1/t11-,14+,16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	166	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 Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy				J Med Chem 53: 191-200 (2010) Article DOI: 10.1021/jm9010466 BindingDB Entry DOI: 10.7270/Q2Q52PQ9
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352020 (CHEMBL1823563) Show SMILES Cc1ccc2sc(COC3=C(Cc4cc5cc(C)ccc5s4)[C@](O)(C[C@@H](O)[C@@H]3O)C([O-])=O)cc2c1 |r,c:9| Show InChI InChI=1S/C27H26O6S2/c1-14-3-5-22-16(7-14)9-18(34-22)11-20-25(24(29)21(28)12-27(20,32)26(30)31)33-13-19-10-17-8-15(2)4-6-23(17)35-19/h3-10,21,24,28-29,32H,11-13H2,1-2H3,(H,30,31)/p-1/t21-,24+,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	188	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 Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
Melanocortin receptor 4 (Homo sapiens (Human))	BDBM50114081 (22-Benzyl-19-(3-guanidino-propyl)-16-(1H-indol-3-y...) Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN2C(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O Show InChI InChI=1S/C41H55N11O7/c42-36(55)29-14-6-7-19-45-34(53)17-18-35(54)52-21-9-16-33(52)40(59)51-31(22-25-10-2-1-3-11-25)38(57)49-30(15-8-20-46-41(43)44)37(56)50-32(39(58)48-29)23-26-24-47-28-13-5-4-12-27(26)28/h1-5,10-13,24,29-33,47H,6-9,14-23H2,(H2,42,55)(H,45,53)(H,48,58)(H,49,57)(H,50,56)(H,51,59)(H4,43,44,46)/t29-,30+,31-,32-,33?/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity for human Melanocortin-4 receptor (hMC4R)				J Med Chem 45: 2644-50 (2002) BindingDB Entry DOI: 10.7270/Q2RB75B3
					More data for this Ligand-Target Pair

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