Compile Data Set for Download or QSAR

Found 2020 hits with Last Name = 'duggan' and Initial = 'm'   

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
Angiotensin-converting enzyme (Oryctolagus cuniculus)	BDBM50018850 (1-(3-Mercapto-2-methyl-propionyl)-4-phenylsulfanyl...) Show SMILES C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1 Show InChI InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Princ Curated by ChEMBL					Assay Description Inhibitory constant against rabbit lung Angiotensin I converting enzyme				J Med Chem 31: 1148-60 (1988) BindingDB Entry DOI: 10.7270/Q2V125DX
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM21281 ((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...) Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r| Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Berkeley Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis				J Nat Prod 78: 1671-82 (2015) Article DOI: 10.1021/acs.jnatprod.5b00301 BindingDB Entry DOI: 10.7270/Q22F7Q76
					More data for this Ligand-Target Pair				3D Structure (crystal)
Angiotensin-converting enzyme (Oryctolagus cuniculus)	BDBM50367254 (ENALAPRILAT) Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r| Show InChI InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Princ Curated by ChEMBL					Assay Description Inhibitory activity against rabbit lung angiotensin-1 converting enzyme				J Med Chem 31: 1148-60 (1988) BindingDB Entry DOI: 10.7270/Q2V125DX
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Oryctolagus cuniculus)	BDBM50018849 (4-Cyclohexyl-1-{2-[hydroxy-(4-phenyl-butyl)-phosph...) Show SMILES OC(=O)[C@@H]1C[C@H](CN1C(=O)CP(O)(=O)CCCCc1ccccc1)C1CCCCC1 Show InChI InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Princ Curated by ChEMBL					Assay Description Inhibitory activity against rabbit lung angiotensin-1 converting enzyme				J Med Chem 31: 1148-60 (1988) BindingDB Entry DOI: 10.7270/Q2V125DX
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Oryctolagus cuniculus)	BDBM21642 ((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...) Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Princ Curated by ChEMBL					Assay Description Inhibitory activity against rabbit lung angiotensin-1 converting enzyme				J Med Chem 31: 1148-60 (1988) BindingDB Entry DOI: 10.7270/Q2V125DX
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM21281 ((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...) Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r| Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	8.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Berkeley Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis				J Nat Prod 78: 1671-82 (2015) Article DOI: 10.1021/acs.jnatprod.5b00301 BindingDB Entry DOI: 10.7270/Q22F7Q76
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506773 (US11046651, Compound 13) Show SMILES Cc1ccc2c(Oc3cc(Cl)ccc3N=C2N2CCN(CC3(CC3)C(O)=O)CC2)c1 |c:15| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506774 (US11046651, Compound 2) Show SMILES CC(C)c1ccc2c(Oc3cc(Cl)ccc3N=C2N2CCN(CC(C)(C)C(O)=O)CC2)c1 |c:17| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506775 (US11046651, Compound 14) Show SMILES CCc1ccc2c(Oc3cc(C)ccc3N=C2N2CCN(CC3(CC3)C(O)=O)CC2)c1 |c:16| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506776 (US11046651, Compound 3) Show SMILES CCc1ccc2c(Oc3cc(Cl)ccc3N=C2N2CCN(CC(C)(C)C(O)=O)CC2)c1 |c:16| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506777 (US11046651, Compound 15) Show SMILES Cc1ccc2N=C(N3CCN(CC(C)(C)C(O)=O)CC3)c3ccc(cc3Oc2c1)C(F)F |t:5| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506778 (US11046651, Compound 4) Show SMILES CSc1ccc2c(Oc3cc(Cl)ccc3N=C2N2CCN(CC(C)(C)C(O)=O)CC2)c1 |c:16| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506780 (US11046651, Compound 5) Show SMILES CCCc1ccc2c(Oc3cc(Cl)ccc3N=C2N2CCN(CC(C)(C)C(O)=O)CC2)c1 |c:17| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506781 (US11046651, Compound 17) Show SMILES Cc1ccc2N=C(N3CCN(CC(C)(C)C(O)=O)CC3)c3ccc(F)cc3Oc2c1 |t:5| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506782 (US11046651, Compound 6) Show SMILES Cc1ccc2c(Oc3cc(F)ccc3N=C2N2CCN(CC(C)(C)C(O)=O)CC2)c1 |c:15| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506784 (US11046651, Compound 7) Show SMILES Cc1ccc2N=C(N3CCN(CC(C)(C)C(O)=O)CC3)c3ccc(C)cc3Oc2c1 |t:5| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506785 (US11046651, Compound 19) Show SMILES Cc1ccc2N=C(N3CCN(CC4(CC4)C(O)=O)CC3)c3ccc(F)cc3Oc2c1 |t:5| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506788 (US11046651, Compound 9) Show SMILES Cc1ccc2N=C(N3CCN(CC4(CC4)C(O)=O)CC3)c3ccc(C)cc3Oc2c1 |t:5| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506790 (US11046651, Compound 10) Show SMILES OC(=O)C1(CN2CCN(CC2)C2=Nc3ccc(F)cc3Oc3cc(F)ccc23)CC1 |t:12| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506792 (US11046651, Compound 11) Show SMILES CC(C)(CN1CCN(CC1)C1=Nc2ccc(F)cc2Oc2cc(F)ccc12)C(O)=O |t:11| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM506798 (US11046651, Compound 29) Show SMILES Cc1ccc2c(Oc3ccc(Cl)cc3N=C2N2CCN(CC(C)(C)C(O)=O)CC2)c1 |c:15| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μL of a compound of the present disclosure the reference compound (Table J) was transferred to an assay plate. 1 μL of 0.2 mM SB-206533 w...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM506799 (US11046651, Compound 31) Show SMILES CC(C)(CN1CCN(CC1)C1=Nc2cc(F)ccc2Oc2cc(F)ccc12)C(O)=O |t:11| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μL of a compound of the present disclosure the reference compound (Table J) was transferred to an assay plate. 1 μL of 0.2 mM SB-206533 w...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM506800 (US11046651, Compound 33) Show SMILES Cc1ccc2Oc3cc(ccc3C(=Nc2c1)N1CCN(CC(C)(C)C(O)=O)CC1)C(F)F |c:13| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μL of a compound of the present disclosure the reference compound (Table J) was transferred to an assay plate. 1 μL of 0.2 mM SB-206533 w...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM506801 (US11046651, Compound 34) Show SMILES Cc1ccc2Oc3ccc(Cl)cc3N=C(N3CCN(CC(C)(C)C(O)=O)CC3)c2c1 |t:14| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μL of a compound of the present disclosure the reference compound (Table J) was transferred to an assay plate. 1 μL of 0.2 mM SB-206533 w...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM506793 (US11046651, Compound 38) Show SMILES Cc1ccc2N=C(N3CCN(CC(C)(C)C(O)=O)CC3)c3ccccc3Cc2c1 |t:5| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μL of a compound of the present disclosure the reference compound (Table J) was transferred to an assay plate. 1 μL of 0.2 mM SB-206533 w...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM506795 (US11046651, Compound 39) Show SMILES CC(C)(CN1CCN(CC1)C1=Nc2ccccc2Oc2cccc(F)c12)C(O)=O |t:11| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μL of a compound of the present disclosure the reference compound (Table J) was transferred to an assay plate. 1 μL of 0.2 mM SB-206533 w...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506772 (US11046651, Compound 1) Show SMILES Cc1ccc2c(Oc3cc(Cl)ccc3N=C2N2CCN(CC(C)(C)C(O)=O)CC2)c1 |c:15| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM506794 (US11046651, Compound 12) Show SMILES OC(=O)C1(CN2CCN(CC2)C2=Nc3ccccc3Cc3ccccc23)CC1 |t:12| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM506790 (US11046651, Compound 10) Show SMILES OC(=O)C1(CN2CCN(CC2)C2=Nc3ccc(F)cc3Oc3cc(F)ccc23)CC1 |t:12| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM506783 (US11046651, Compound 18) Show SMILES Cc1ccc2c(Oc3cc(F)ccc3N=C2N2CCN(CC3(CC3)C(O)=O)CC2)c1 |c:15| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM506778 (US11046651, Compound 4) Show SMILES CSc1ccc2c(Oc3cc(Cl)ccc3N=C2N2CCN(CC(C)(C)C(O)=O)CC2)c1 |c:16| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM506781 (US11046651, Compound 17) Show SMILES Cc1ccc2N=C(N3CCN(CC(C)(C)C(O)=O)CC3)c3ccc(F)cc3Oc2c1 |t:5| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM506782 (US11046651, Compound 6) Show SMILES Cc1ccc2c(Oc3cc(F)ccc3N=C2N2CCN(CC(C)(C)C(O)=O)CC2)c1 |c:15| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM506772 (US11046651, Compound 1) Show SMILES Cc1ccc2c(Oc3cc(Cl)ccc3N=C2N2CCN(CC(C)(C)C(O)=O)CC2)c1 |c:15| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264192 (CHEMBL4072118) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22COC(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:19,(20.81,-14.71,;20.41,-13.22,;18.92,-12.82,;18.53,-11.33,;17.04,-10.93,;15.96,-12.02,;15.05,-13.28,;13.57,-12.8,;12.24,-13.57,;10.91,-12.8,;10.91,-11.25,;12.24,-10.48,;13.57,-11.25,;15.06,-10.76,;14.21,-9.47,;15.18,-8.27,;16.62,-8.82,;17.91,-7.98,;16.54,-10.36,;9.58,-10.48,;8.25,-11.25,;6.92,-10.49,;5.59,-11.27,;6.91,-8.94,;8.25,-8.17,;9.58,-8.94,;8.25,-6.63,;8.25,-5.09,;16.36,-13.5,;17.83,-13.9,)| Show InChI InChI=1S/C24H24ClN3O2/c1-29-20-4-6-23(7-5-20)12-17-3-2-16(18-8-15(13-26)9-19(25)10-18)11-21(17)24(23)14-30-22(27)28-24/h2-3,8-11,20H,4-7,12,14H2,1H3,(H2,27,28)/t20-,23-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264154 (CHEMBL4100832) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@@H](CC1)OC)-c1cc(OC)cc(c1)C#N |r,wU:7.7,wD:15.16,18.24,c:5,(11.32,-9.82,;12.86,-9.82,;12.09,-8.49,;13.83,-8.62,;15.26,-9.17,;16.55,-8.33,;15.19,-10.71,;13.7,-11.11,;12.22,-11.6,;10.88,-10.83,;9.56,-11.6,;9.55,-13.15,;10.89,-13.92,;12.22,-13.15,;13.7,-13.63,;14.61,-12.37,;15.69,-11.28,;17.17,-11.68,;17.57,-13.17,;16.48,-14.25,;15,-13.85,;19.06,-13.57,;19.45,-15.06,;8.22,-10.83,;6.9,-11.6,;5.57,-10.84,;4.24,-11.62,;2.9,-10.85,;5.56,-9.29,;6.9,-8.52,;8.23,-9.29,;6.9,-6.98,;6.9,-5.44,)| Show InChI InChI=1S/C25H27N3O3/c1-29-20-5-7-24(8-6-20)13-18-4-3-17(12-22(18)25(24)15-31-23(27)28-25)19-9-16(14-26)10-21(11-19)30-2/h3-4,9-12,20H,5-8,13,15H2,1-2H3,(H2,27,28)/t20-,24-,25-/m0/s1/i15D2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264193 (CHEMBL4084381) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22COC(N)=N2)-c2cc(OC)cc(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:19,(19.34,-13.77,;18.94,-12.29,;17.45,-11.88,;17.06,-10.4,;15.57,-9.99,;14.49,-11.08,;13.58,-12.34,;12.1,-11.87,;10.77,-12.64,;9.44,-11.87,;9.44,-10.32,;10.77,-9.55,;12.1,-10.31,;13.59,-9.83,;12.74,-8.54,;13.71,-7.34,;15.15,-7.89,;16.44,-7.04,;15.07,-9.42,;8.11,-9.55,;6.78,-10.32,;5.45,-9.56,;4.12,-10.33,;2.78,-9.57,;5.44,-8.01,;6.78,-7.24,;8.11,-8.01,;6.78,-5.7,;6.78,-4.16,;14.89,-12.57,;16.36,-12.97,)| Show InChI InChI=1S/C25H27N3O3/c1-29-20-5-7-24(8-6-20)13-18-4-3-17(12-22(18)25(24)15-31-23(27)28-25)19-9-16(14-26)10-21(11-19)30-2/h3-4,9-12,20H,5-8,13,15H2,1-2H3,(H2,27,28)/t20-,24-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Oryctolagus cuniculus)	BDBM50018848 (1-{2-[Hydroxy-(4-phenyl-butyl)-phosphinoyl]-acetyl...) Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CP(O)(=O)CCCCc1ccccc1 Show InChI InChI=1S/C17H24NO5P/c19-16(18-11-6-10-15(18)17(20)21)13-24(22,23)12-5-4-9-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2,(H,20,21)(H,22,23)/t15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Princ Curated by ChEMBL					Assay Description Inhibitory activity against rabbit lung angiotensin-1 converting enzyme				J Med Chem 31: 1148-60 (1988) BindingDB Entry DOI: 10.7270/Q2V125DX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264185 (CHEMBL4070299) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@H](OC)[C@@H](C)C1)-c1cncnc1 |r,c:5| Show InChI InChI=1S/C22H26N4O2/c1-14-8-21(6-5-19(14)27-2)9-16-4-3-15(17-10-24-13-25-11-17)7-18(16)22(21)12-28-20(23)26-22/h3-4,7,10-11,13-14,19H,5-6,8-9,12H2,1-2H3,(H2,23,26)/t14-,19-,21-,22-/m0/s1/i12D2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264192 (CHEMBL4072118) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22COC(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:19,(20.81,-14.71,;20.41,-13.22,;18.92,-12.82,;18.53,-11.33,;17.04,-10.93,;15.96,-12.02,;15.05,-13.28,;13.57,-12.8,;12.24,-13.57,;10.91,-12.8,;10.91,-11.25,;12.24,-10.48,;13.57,-11.25,;15.06,-10.76,;14.21,-9.47,;15.18,-8.27,;16.62,-8.82,;17.91,-7.98,;16.54,-10.36,;9.58,-10.48,;8.25,-11.25,;6.92,-10.49,;5.59,-11.27,;6.91,-8.94,;8.25,-8.17,;9.58,-8.94,;8.25,-6.63,;8.25,-5.09,;16.36,-13.5,;17.83,-13.9,)| Show InChI InChI=1S/C24H24ClN3O2/c1-29-20-4-6-23(7-5-20)12-17-3-2-16(18-8-15(13-26)9-19(25)10-18)11-21(17)24(23)14-30-22(27)28-24/h2-3,8-11,20H,4-7,12,14H2,1H3,(H2,27,28)/t20-,23-,24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264192 (CHEMBL4072118) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22COC(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:19,(20.81,-14.71,;20.41,-13.22,;18.92,-12.82,;18.53,-11.33,;17.04,-10.93,;15.96,-12.02,;15.05,-13.28,;13.57,-12.8,;12.24,-13.57,;10.91,-12.8,;10.91,-11.25,;12.24,-10.48,;13.57,-11.25,;15.06,-10.76,;14.21,-9.47,;15.18,-8.27,;16.62,-8.82,;17.91,-7.98,;16.54,-10.36,;9.58,-10.48,;8.25,-11.25,;6.92,-10.49,;5.59,-11.27,;6.91,-8.94,;8.25,-8.17,;9.58,-8.94,;8.25,-6.63,;8.25,-5.09,;16.36,-13.5,;17.83,-13.9,)| Show InChI InChI=1S/C24H24ClN3O2/c1-29-20-4-6-23(7-5-20)12-17-3-2-16(18-8-15(13-26)9-19(25)10-18)11-21(17)24(23)14-30-22(27)28-24/h2-3,8-11,20H,4-7,12,14H2,1H3,(H2,27,28)/t20-,23-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264154 (CHEMBL4100832) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@@H](CC1)OC)-c1cc(OC)cc(c1)C#N |r,wU:7.7,wD:15.16,18.24,c:5,(11.32,-9.82,;12.86,-9.82,;12.09,-8.49,;13.83,-8.62,;15.26,-9.17,;16.55,-8.33,;15.19,-10.71,;13.7,-11.11,;12.22,-11.6,;10.88,-10.83,;9.56,-11.6,;9.55,-13.15,;10.89,-13.92,;12.22,-13.15,;13.7,-13.63,;14.61,-12.37,;15.69,-11.28,;17.17,-11.68,;17.57,-13.17,;16.48,-14.25,;15,-13.85,;19.06,-13.57,;19.45,-15.06,;8.22,-10.83,;6.9,-11.6,;5.57,-10.84,;4.24,-11.62,;2.9,-10.85,;5.56,-9.29,;6.9,-8.52,;8.23,-9.29,;6.9,-6.98,;6.9,-5.44,)| Show InChI InChI=1S/C25H27N3O3/c1-29-20-5-7-24(8-6-20)13-18-4-3-17(12-22(18)25(24)15-31-23(27)28-25)19-9-16(14-26)10-21(11-19)30-2/h3-4,9-12,20H,5-8,13,15H2,1-2H3,(H2,27,28)/t20-,24-,25-/m0/s1/i15D2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264193 (CHEMBL4084381) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22COC(N)=N2)-c2cc(OC)cc(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:19,(19.34,-13.77,;18.94,-12.29,;17.45,-11.88,;17.06,-10.4,;15.57,-9.99,;14.49,-11.08,;13.58,-12.34,;12.1,-11.87,;10.77,-12.64,;9.44,-11.87,;9.44,-10.32,;10.77,-9.55,;12.1,-10.31,;13.59,-9.83,;12.74,-8.54,;13.71,-7.34,;15.15,-7.89,;16.44,-7.04,;15.07,-9.42,;8.11,-9.55,;6.78,-10.32,;5.45,-9.56,;4.12,-10.33,;2.78,-9.57,;5.44,-8.01,;6.78,-7.24,;8.11,-8.01,;6.78,-5.7,;6.78,-4.16,;14.89,-12.57,;16.36,-12.97,)| Show InChI InChI=1S/C25H27N3O3/c1-29-20-5-7-24(8-6-20)13-18-4-3-17(12-22(18)25(24)15-31-23(27)28-25)19-9-16(14-26)10-21(11-19)30-2/h3-4,9-12,20H,5-8,13,15H2,1-2H3,(H2,27,28)/t20-,24-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264184 (CHEMBL4097477) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@]11CC[C@@H](OC)[C@H](CC)C1)-c1cncnc1 |r,c:5| Show InChI InChI=1S/C23H28N4O2/c1-3-15-9-22(7-6-20(15)28-2)10-17-5-4-16(18-11-25-14-26-12-18)8-19(17)23(22)13-29-21(24)27-23/h4-5,8,11-12,14-15,20H,3,6-7,9-10,13H2,1-2H3,(H2,24,27)/t15-,20-,22-,23+/m1/s1/i13D2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM41542 (US8865911, 122) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(7.78,-3.08,;7.01,-1.75,;5.47,-1.75,;4.7,-.41,;3.16,-.41,;2.39,-1.75,;1.48,-2.99,;.02,-2.52,;-1.32,-3.29,;-2.65,-2.52,;-2.65,-.98,;-1.32,-.21,;.02,-.98,;1.48,-.5,;.24,.4,;.71,1.87,;-.06,3.2,;2.25,1.87,;3.02,3.2,;2.73,.4,;-3.98,-.21,;-5.32,-.98,;-6.65,-.21,;-6.65,1.33,;-5.32,2.1,;-3.98,1.33,;-5.32,3.64,;-5.32,5.18,;-5.32,6.72,;3.16,-3.08,;4.7,-3.08,)| Show InChI InChI=1S/C17H17FN4O2/c1-2-3-15-8-16(21-24-15)17(23)20-14-9-19-22(11-14)10-12-4-6-13(18)7-5-12/h4-9,11H,2-3,10H2,1H3,(H,20,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 (1 to 460 residues) using CEVNLDAEFK as substrate preincubated for 10 mins followed by substrate addition measu...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
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Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50296936 (16-[(3-Fluorophenyl)methylidene]-17beta-hydroxy-4-...) Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cccc(F)c5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:30| Show InChI InChI=1S/C26H32FNO2/c1-25-12-10-23(29)28(3)22(25)8-7-19-20(25)9-11-26(2)21(19)15-17(24(26)30)13-16-5-4-6-18(27)14-16/h4-6,10,12-14,19-22,24,30H,7-9,11,15H2,1-3H3/b17-13+/t19-,20+,21+,22-,24+,25-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human ERG potassium channel				J Med Chem 52: 4578-81 (2009) Article DOI: 10.1021/jm900880r BindingDB Entry DOI: 10.7270/Q2K35TPQ
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Histamine H1 receptor (Homo sapiens (Human))	BDBM506785 (US11046651, Compound 19) Show SMILES Cc1ccc2N=C(N3CCN(CC4(CC4)C(O)=O)CC3)c3ccc(F)cc3Oc2c1 |t:5| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	37.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM506786 (US11046651, Compound 8) Show SMILES CC(C)(CN1CCN(CC1)C1=Nc2ccccc2Cc2ccccc12)C(O)=O |t:11| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	37.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506783 (US11046651, Compound 18) Show SMILES Cc1ccc2c(Oc3cc(F)ccc3N=C2N2CCN(CC3(CC3)C(O)=O)CC2)c1 |c:15| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	37.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM506787 (US11046651, Compound 20) Show SMILES COc1ccc2c(Oc3cc(Cl)ccc3N=C2N2CCN(CC(C)(C)C(O)=O)CC2)c1 |c:16| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	37.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1 μl of a compounds of the present disclosure and either reference compound (Table C) were transferred to assay plates. 1 μl of 0.2 mM Keta...				Citation and Details BindingDB Entry DOI: 10.7270/Q20G3P9W
					More data for this Ligand-Target Pair

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