Compile Data Set for Download or QSAR

Found 1343 hits with Last Name = 'hernandez' and Initial = 'l'   

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
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50051007 ((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...) Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells				J Med Chem 39: 1039-48 (1996) Article DOI: 10.1021/jm9505369 BindingDB Entry DOI: 10.7270/Q29G5KWT
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379543 (CHEMBL2012752) Show SMILES CC[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50329261 ((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...) Show SMILES Cc1cc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F |r| Show InChI InChI=1S/C22H29F2N3O2/c1-14-10-17(7-8-19(14)23)13-25-9-5-4-6-20(22(28)27-29)26-18-11-15(2)21(24)16(3)12-18/h7-8,10-12,20,25-26,29H,4-6,9,13H2,1-3H3,(H,27,28)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50329261 ((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...) Show SMILES Cc1cc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F |r| Show InChI InChI=1S/C22H29F2N3O2/c1-14-10-17(7-8-19(14)23)13-25-9-5-4-6-20(22(28)27-29)26-18-11-15(2)21(24)16(3)12-18/h7-8,10-12,20,25-26,29H,4-6,9,13H2,1-3H3,(H,27,28)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay				Bioorg Med Chem Lett 20: 6850-3 (2010) Article DOI: 10.1016/j.bmcl.2010.08.058 BindingDB Entry DOI: 10.7270/Q2222V01
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50050976 (4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...) Show SMILES CCCCN(CCCC)C(=O)CN1CC(C(C1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells				J Med Chem 39: 1039-48 (1996) Article DOI: 10.1021/jm9505369 BindingDB Entry DOI: 10.7270/Q29G5KWT
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50297306 (CHEMBL540982 | {2-[3-(4-Fluoro-benzyl)-benzo[b]thi...) Show SMILES CN(C)CCc1sc2ccccc2c1Cc1ccc(F)cc1 Show InChI InChI=1S/C19H20FNS/c1-21(2)12-11-19-17(13-14-7-9-15(20)10-8-14)16-5-3-4-6-18(16)22-19/h3-10H,11-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting				J Med Chem 52: 5307-10 (2009) Article DOI: 10.1021/jm900933k BindingDB Entry DOI: 10.7270/Q2057G0S
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379542 (CHEMBL2012753) Show SMILES CC[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340754 ((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoroben...) Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C22H28F2N2O2/c1-15-11-18(12-16(2)21(15)24)13-19(22(27)26-28)5-3-4-10-25-14-17-6-8-20(23)9-7-17/h6-9,11-12,19,25,28H,3-5,10,13-14H2,1-2H3,(H,26,27)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50050964 (4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...) Show SMILES CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O Show InChI InChI=1S/C28H29NO8S/c1-4-5-19-14-21(28(31)32)9-12-23(19)37-26(20-8-13-24-25(15-20)36-16-35-24)27(30)29-38(33,34)22-10-6-18(7-11-22)17(2)3/h6-15,17,26H,4-5,16H2,1-3H3,(H,29,30)(H,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells				J Med Chem 39: 1039-48 (1996) Article DOI: 10.1021/jm9505369 BindingDB Entry DOI: 10.7270/Q29G5KWT
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340754 ((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoroben...) Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C22H28F2N2O2/c1-15-11-18(12-16(2)21(15)24)13-19(22(27)26-28)5-3-4-10-25-14-17-6-8-20(23)9-7-17/h6-9,11-12,19,25,28H,3-5,10,13-14H2,1-2H3,(H,26,27)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50297304 (CHEMBL560741 | {2-[3-(4-Fluoro-benzyl)-1H-inden-2-...) Show SMILES CN(C)CCC1=C(Cc2ccc(F)cc2)c2ccccc2C1 |c:5| Show InChI InChI=1S/C20H22FN/c1-22(2)12-11-17-14-16-5-3-4-6-19(16)20(17)13-15-7-9-18(21)10-8-15/h3-10H,11-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting				J Med Chem 52: 5307-10 (2009) Article DOI: 10.1021/jm900933k BindingDB Entry DOI: 10.7270/Q2057G0S
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379536 (CHEMBL2012836) Show SMILES CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C23H31F2N3O2/c1-4-20(17-8-10-18(24)11-9-17)26-12-6-5-7-21(23(29)28-30)27-19-13-15(2)22(25)16(3)14-19/h8-11,13-14,20-21,26-27,30H,4-7,12H2,1-3H3,(H,28,29)/t20?,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50034267 (3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...) Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells				J Med Chem 39: 1039-48 (1996) Article DOI: 10.1021/jm9505369 BindingDB Entry DOI: 10.7270/Q29G5KWT
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379541 (CHEMBL2012832) Show SMILES CC(C)C[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C26H36F2N2O2/c1-17(2)13-24(21-8-10-23(27)11-9-21)29-12-6-5-7-22(26(31)30-32)16-20-14-18(3)25(28)19(4)15-20/h8-11,14-15,17,22,24,29,32H,5-7,12-13,16H2,1-4H3,(H,30,31)/t22-,24+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50329265 ((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...) Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C21H27F2N3O2/c1-14-11-18(12-15(2)20(14)23)25-19(21(27)26-28)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50329265 ((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...) Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C21H27F2N3O2/c1-14-11-18(12-15(2)20(14)23)25-19(21(27)26-28)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay				Bioorg Med Chem Lett 20: 6850-3 (2010) Article DOI: 10.1016/j.bmcl.2010.08.058 BindingDB Entry DOI: 10.7270/Q2222V01
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50329265 ((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...) Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C21H27F2N3O2/c1-14-11-18(12-15(2)20(14)23)25-19(21(27)26-28)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340755 ((S)-2-(4-fluoro-3-methylbenzyl)-6-(4-fluorobenzyla...) Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)ccc1F |r| Show InChI InChI=1S/C21H26F2N2O2/c1-15-12-17(7-10-20(15)23)13-18(21(26)25-27)4-2-3-11-24-14-16-5-8-19(22)9-6-16/h5-10,12,18,24,27H,2-4,11,13-14H2,1H3,(H,25,26)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379533 (CHEMBL2012838) Show SMILES CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H32F2N2O3/c1-3-22(17-7-11-20(25)12-8-17)27-15-5-4-6-19(24(29)28-30)16-23(31-2)18-9-13-21(26)14-10-18/h7-14,19,22-23,27,30H,3-6,15-16H2,1-2H3,(H,28,29)/t19-,22?,23+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50329270 ((R)-2-(4-fluoro-3,5-dimethylphenylamino)-N-hydroxy...) Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(cc2)[N+]([O-])=O)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C21H27FN4O4/c1-14-11-17(12-15(2)20(14)22)24-19(21(27)25-28)5-3-4-10-23-13-16-6-8-18(9-7-16)26(29)30/h6-9,11-12,19,23-24,28H,3-5,10,13H2,1-2H3,(H,25,27)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay				Bioorg Med Chem Lett 20: 6850-3 (2010) Article DOI: 10.1016/j.bmcl.2010.08.058 BindingDB Entry DOI: 10.7270/Q2222V01
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379540 (CHEMBL2012750) Show SMILES C[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C23H30F2N2O2/c1-15-12-18(13-16(2)22(15)25)14-20(23(28)27-29)6-4-5-11-26-17(3)19-7-9-21(24)10-8-19/h7-10,12-13,17,20,26,29H,4-6,11,14H2,1-3H3,(H,27,28)/t17-,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379535 (CHEMBL2010824) Show SMILES CCC(NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50297310 ((-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benz...) Show SMILES C[C@H](c1c(CCN(C)C)oc2ccccc12)c1ccccn1 |r| Show InChI InChI=1S/C19H22N2O/c1-14(16-9-6-7-12-20-16)19-15-8-4-5-10-17(15)22-18(19)11-13-21(2)3/h4-10,12,14H,11,13H2,1-3H3/t14-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation counting				J Med Chem 52: 5307-10 (2009) Article DOI: 10.1021/jm900933k BindingDB Entry DOI: 10.7270/Q2057G0S
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340756 ((S)-6-(4-chlorobenzylamino)-2-(4-fluoro-3-methylbe...) Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F |r| Show InChI InChI=1S/C21H26ClFN2O2/c1-15-12-17(7-10-20(15)23)13-18(21(26)25-27)4-2-3-11-24-14-16-5-8-19(22)9-6-16/h5-10,12,18,24,27H,2-4,11,13-14H2,1H3,(H,25,26)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340757 ((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoro-3-...) Show SMILES Cc1cc(CNCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F |r| Show InChI InChI=1S/C23H30F2N2O2/c1-15-10-18(7-8-21(15)24)14-26-9-5-4-6-20(23(28)27-29)13-19-11-16(2)22(25)17(3)12-19/h7-8,10-12,20,26,29H,4-6,9,13-14H2,1-3H3,(H,27,28)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50297307 (CHEMBL564226 | R-dimethindene) Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1ccccn1 |r,c:2| Show InChI InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting				J Med Chem 52: 5307-10 (2009) Article DOI: 10.1021/jm900933k BindingDB Entry DOI: 10.7270/Q2057G0S
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50329267 ((R)-2-(4-fluoro-3,5-dimethylphenylamino)-N-hydroxy...) Show SMILES Cc1ccc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)cc1 |r| Show InChI InChI=1S/C22H30FN3O2/c1-15-7-9-18(10-8-15)14-24-11-5-4-6-20(22(27)26-28)25-19-12-16(2)21(23)17(3)13-19/h7-10,12-13,20,24-25,28H,4-6,11,14H2,1-3H3,(H,26,27)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay				Bioorg Med Chem Lett 20: 6850-3 (2010) Article DOI: 10.1016/j.bmcl.2010.08.058 BindingDB Entry DOI: 10.7270/Q2222V01
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50041617 ((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...) Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells				J Med Chem 39: 1039-48 (1996) Article DOI: 10.1021/jm9505369 BindingDB Entry DOI: 10.7270/Q29G5KWT
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50329268 ((R)-2-(4-fluoro-3,5-dimethylphenylamino)-N-hydroxy...) Show SMILES COc1ccc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)cc1 |r| Show InChI InChI=1S/C22H30FN3O3/c1-15-12-18(13-16(2)21(15)23)25-20(22(27)26-28)6-4-5-11-24-14-17-7-9-19(29-3)10-8-17/h7-10,12-13,20,24-25,28H,4-6,11,14H2,1-3H3,(H,26,27)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay				Bioorg Med Chem Lett 20: 6850-3 (2010) Article DOI: 10.1016/j.bmcl.2010.08.058 BindingDB Entry DOI: 10.7270/Q2222V01
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50329269 ((R)-2-(4-fluoro-3,5-dimethylphenylamino)-N-hydroxy...) Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(cc2)C(F)(F)F)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C22H27F4N3O2/c1-14-11-18(12-15(2)20(14)23)28-19(21(30)29-31)5-3-4-10-27-13-16-6-8-17(9-7-16)22(24,25)26/h6-9,11-12,19,27-28,31H,3-5,10,13H2,1-2H3,(H,29,30)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay				Bioorg Med Chem Lett 20: 6850-3 (2010) Article DOI: 10.1016/j.bmcl.2010.08.058 BindingDB Entry DOI: 10.7270/Q2222V01
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379544 (CHEMBL2012751) Show SMILES C[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C23H30F2N2O2/c1-15-12-18(13-16(2)22(15)25)14-20(23(28)27-29)6-4-5-11-26-17(3)19-7-9-21(24)10-8-19/h7-10,12-13,17,20,26,29H,4-6,11,14H2,1-3H3,(H,27,28)/t17-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340758 ((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...) Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lethal factor (Bacillus anthracis)	BDBM50340758 ((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...) Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lethal factor (Bacillus anthracis)	BDBM50379539 (CHEMBL2012834) Show SMILES Cc1cc(C[C@H](CCCCN[C@H](Cc2ccccc2)c2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C29H34F2N2O2/c1-20-16-23(17-21(2)28(20)31)18-25(29(34)33-35)10-6-7-15-32-27(19-22-8-4-3-5-9-22)24-11-13-26(30)14-12-24/h3-5,8-9,11-14,16-17,25,27,32,35H,6-7,10,15,18-19H2,1-2H3,(H,33,34)/t25-,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50297304 (CHEMBL560741 | {2-[3-(4-Fluoro-benzyl)-1H-inden-2-...) Show SMILES CN(C)CCC1=C(Cc2ccc(F)cc2)c2ccccc2C1 |c:5| Show InChI InChI=1S/C20H22FN/c1-22(2)12-11-17-14-16-5-3-4-6-19(16)20(17)13-15-7-9-18(21)10-8-15/h3-10H,11-14H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting				J Med Chem 52: 5307-10 (2009) Article DOI: 10.1021/jm900933k BindingDB Entry DOI: 10.7270/Q2057G0S
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50297305 (CHEMBL559251 | Dimethyl-[2-(3-pyrazin-2ylmethyl-1H...) Show SMILES CN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1 |c:5| Show InChI InChI=1S/C18H21N3/c1-21(2)10-7-15-11-14-5-3-4-6-17(14)18(15)12-16-13-19-8-9-20-16/h3-6,8-9,13H,7,10-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting				J Med Chem 52: 5307-10 (2009) Article DOI: 10.1021/jm900933k BindingDB Entry DOI: 10.7270/Q2057G0S
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340759 ((R)-6-(4-fluoro-3-methylbenzylamino)-2-(4-fluoro-3...) Show SMILES Cc1cc(CNCCCC[C@@H](Nc2ccc(F)c(C)c2)C(=O)NO)ccc1F |r| Show InChI InChI=1S/C21H27F2N3O2/c1-14-11-16(6-8-18(14)22)13-24-10-4-3-5-20(21(27)26-28)25-17-7-9-19(23)15(2)12-17/h6-9,11-12,20,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.620	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340760 ((R)-6-(4-chlorobenzylamino)-2-(4-fluoro-3-methylph...) Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F |r| Show InChI InChI=1S/C20H25ClFN3O2/c1-14-12-17(9-10-18(14)22)24-19(20(26)25-27)4-2-3-11-23-13-15-5-7-16(21)8-6-15/h5-10,12,19,23-24,27H,2-4,11,13H2,1H3,(H,25,26)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50329263 ((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(2-fluo...) Show SMILES Cc1cc(N[C@H](CCCCNCc2ccccc2F)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C21H27F2N3O2/c1-14-11-17(12-15(2)20(14)23)25-19(21(27)26-28)9-5-6-10-24-13-16-7-3-4-8-18(16)22/h3-4,7-8,11-12,19,24-25,28H,5-6,9-10,13H2,1-2H3,(H,26,27)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay				Bioorg Med Chem Lett 20: 6850-3 (2010) Article DOI: 10.1016/j.bmcl.2010.08.058 BindingDB Entry DOI: 10.7270/Q2222V01
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315205 ((R)-2-(6-fluoro-3-(1-(3-methoxypyrazin-2-yl)ethyl)...) Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc12 |r,c:11| Show InChI InChI=1S/C20H24FN3O/c1-13(19-20(25-4)23-9-8-22-19)18-14(7-10-24(2)3)11-15-12-16(21)5-6-17(15)18/h5-6,8-9,12-13H,7,10-11H2,1-4H3/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of histamine H1 receptor				Bioorg Med Chem Lett 20: 5874-8 (2010) Article DOI: 10.1016/j.bmcl.2010.07.117 BindingDB Entry DOI: 10.7270/Q26W9BDC
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340761 ((S)-6-(4-chlorobenzylamino)-2-(4-fluoro-3,5-dimeth...) Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C22H28ClFN2O2/c1-15-11-18(12-16(2)21(15)24)13-19(22(27)26-28)5-3-4-10-25-14-17-6-8-20(23)9-7-17/h6-9,11-12,19,25,28H,3-5,10,13-14H2,1-2H3,(H,26,27)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50314264 ((-)-(R)-2-(1-(2-(2-(azetidin-1-yl)ethyl)benzo[b]th...) Show SMILES C[C@H](c1c(CCN2CCC2)sc2ccccc12)c1ccccn1 |r| Show InChI InChI=1S/C20H22N2S/c1-15(17-8-4-5-11-21-17)20-16-7-2-3-9-18(16)23-19(20)10-14-22-12-6-13-22/h2-5,7-9,11,15H,6,10,12-14H2,1H3/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.730	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK cells assessed as blockade of potassium tail current by standard patch clamp analysis				Bioorg Med Chem Lett 20: 2316-20 (2010) Article DOI: 10.1016/j.bmcl.2010.01.134 BindingDB Entry DOI: 10.7270/Q2P55PG0
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340762 ((R)-6-(4-chlorobenzylamino)-2-(4-fluoro-3-methylph...) Show SMILES Cc1cc(O[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F |r| Show InChI InChI=1S/C20H24ClFN2O3/c1-14-12-17(9-10-18(14)22)27-19(20(25)24-26)4-2-3-11-23-13-15-5-7-16(21)8-6-15/h5-10,12,19,23,26H,2-4,11,13H2,1H3,(H,24,25)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340763 ((R)-2-(4-fluoro-3-methylphenylamino)-6-(4-fluorobe...) Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)ccc1F |r| Show InChI InChI=1S/C20H25F2N3O2/c1-14-12-17(9-10-18(14)22)24-19(20(26)25-27)4-2-3-11-23-13-15-5-7-16(21)8-6-15/h5-10,12,19,23-24,27H,2-4,11,13H2,1H3,(H,25,26)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.810	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50329264 ((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(3-fluo...) Show SMILES Cc1cc(N[C@H](CCCCNCc2cccc(F)c2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C21H27F2N3O2/c1-14-10-18(11-15(2)20(14)23)25-19(21(27)26-28)8-3-4-9-24-13-16-6-5-7-17(22)12-16/h5-7,10-12,19,24-25,28H,3-4,8-9,13H2,1-2H3,(H,26,27)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay				Bioorg Med Chem Lett 20: 6850-3 (2010) Article DOI: 10.1016/j.bmcl.2010.08.058 BindingDB Entry DOI: 10.7270/Q2222V01
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50297310 ((-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benz...) Show SMILES C[C@H](c1c(CCN(C)C)oc2ccccc12)c1ccccn1 |r| Show InChI InChI=1S/C19H22N2O/c1-14(16-9-6-7-12-20-16)19-15-8-4-5-10-17(15)22-18(19)11-13-21(2)3/h4-10,12,14H,11,13H2,1-3H3/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting				J Med Chem 52: 5307-10 (2009) Article DOI: 10.1021/jm900933k BindingDB Entry DOI: 10.7270/Q2057G0S
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340764 ((S)-2-((R)-2-(4-fluoro-3-methylphenyl)-2-methoxyet...) Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)c(C)c1 |r| Show InChI InChI=1S/C23H30F2N2O3/c1-16-13-18(8-11-21(16)25)22(30-2)14-19(23(28)27-29)5-3-4-12-26-15-17-6-9-20(24)10-7-17/h6-11,13,19,22,26,29H,3-5,12,14-15H2,1-2H3,(H,27,28)/t19-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.930	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379534 (CHEMBL2012837) Show SMILES CCC(NCCCC[C@@H](Oc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C23H30F2N2O3/c1-4-20(17-8-10-18(24)11-9-17)26-12-6-5-7-21(23(28)27-29)30-19-13-15(2)22(25)16(3)14-19/h8-11,13-14,20-21,26,29H,4-7,12H2,1-3H3,(H,27,28)/t20?,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50329266 ((R)-6-(4-chlorobenzylamino)-2-(4-fluoro-3,5-dimeth...) Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C21H27ClFN3O2/c1-14-11-18(12-15(2)20(14)23)25-19(21(27)26-28)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340765 ((S)-6-(4-fluorophenethylamino)-2-((R)-2-(4-fluorop...) Show SMILES CO[C@H](C[C@H](CCCCNCCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C23H30F2N2O3/c1-30-22(18-7-11-21(25)12-8-18)16-19(23(28)27-29)4-2-3-14-26-15-13-17-5-9-20(24)10-6-17/h5-12,19,22,26,29H,2-4,13-16H2,1H3,(H,27,28)/t19-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay				Bioorg Med Chem Lett 21: 2030-3 (2011) Article DOI: 10.1016/j.bmcl.2011.02.010 BindingDB Entry DOI: 10.7270/Q24M94VB
					More data for this Ligand-Target Pair

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