Compile Data Set for Download or QSAR

Found 2788 hits with Last Name = 'lachapelle' and Initial = 'e'   

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
D(1B) dopamine receptor (Homo sapiens (Human))	BDBM50465935 (CHEMBL4277264) Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)| Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at dopamine D5 receptor (unknown origin)				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465945 (CHEMBL4279267) Show SMILES Cc1ccc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C |(71.15,-35.83,;71.14,-34.29,;72.47,-33.52,;72.46,-31.97,;71.11,-31.22,;70.79,-29.72,;69.26,-29.56,;68.64,-30.97,;69.79,-31.99,;69.81,-33.53,;68.49,-34.3,;68.49,-35.85,;67.16,-36.62,;65.83,-35.85,;64.5,-36.63,;64.5,-38.17,;65.83,-38.93,;65.84,-40.47,;64.51,-41.24,;63.17,-40.47,;61.71,-40.95,;60.8,-39.72,;61.7,-38.47,;63.17,-38.94,;65.82,-34.31,;67.14,-33.54,;67.13,-32,)| Show InChI InChI=1S/C22H17N3O2/c1-14-3-6-20-23-10-11-25(20)21(14)17-5-4-16(13-15(17)2)27-22-18-8-12-26-19(18)7-9-24-22/h3-13H,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465944 (CHEMBL4286177) Show SMILES Cc1ccc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1 Show InChI InChI=1S/C21H15N3O2/c1-14-2-7-19-22-11-12-24(19)20(14)15-3-5-16(6-4-15)26-21-17-9-13-25-18(17)8-10-23-21/h2-13H,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465935 (CHEMBL4277264) Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)| Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	8.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465935 (CHEMBL4277264) Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)| Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	8.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465935 (CHEMBL4277264) Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)| Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	21.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465946 (CHEMBL4294397) Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12 Show InChI InChI=1S/C21H15N3O2/c1-14-13-15(26-21-17-8-12-25-19(17)7-9-23-21)5-6-16(14)18-3-2-4-20-22-10-11-24(18)20/h2-13H,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465943 (CHEMBL4286110) Show SMILES COc1ccc2cnccc2c1-c1ccc(Oc2nccc3occc23)cc1 Show InChI InChI=1S/C23H16N2O3/c1-26-21-7-4-16-14-24-11-8-18(16)22(21)15-2-5-17(6-3-15)28-23-19-10-13-27-20(19)9-12-25-23/h2-14H,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	56	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465938 (CHEMBL4294009) Show SMILES O(c1ccc(cc1)-c1cccc2nccn12)c1nccc2occc12 Show InChI InChI=1S/C20H13N3O2/c1-2-17(23-12-11-21-19(23)3-1)14-4-6-15(7-5-14)25-20-16-9-13-24-18(16)8-10-22-20/h1-13H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	99	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465934 (CHEMBL4293757) Show SMILES Cc1cnn(c1-c1ccc(Oc2nccc3occc23)cc1C)C(C)(C)C |(32.4,-13.64,;33.56,-14.66,;35.05,-14.32,;35.84,-15.64,;34.83,-16.8,;33.41,-16.19,;32.09,-16.97,;32.1,-18.51,;30.77,-19.28,;29.43,-18.52,;28.1,-19.29,;28.11,-20.83,;29.44,-21.59,;29.45,-23.14,;28.11,-23.91,;26.78,-23.14,;25.32,-23.62,;24.41,-22.38,;25.3,-21.13,;26.78,-21.6,;29.42,-16.98,;30.75,-16.21,;30.74,-14.67,;35.16,-18.3,;36.64,-18.76,;34.03,-19.35,;35.6,-19.8,)| Show InChI InChI=1S/C22H23N3O2/c1-14-12-16(27-21-18-9-11-26-19(18)8-10-23-21)6-7-17(14)20-15(2)13-24-25(20)22(3,4)5/h6-13H,1-5H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	121	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM55121 (3-HYDROXYTYRAMINE HYDROCHLORIDE | 4-(2-aminoethyl)...) Show SMILES NCCc1ccc(O)c(O)c1 Show InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	243	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465942 (CHEMBL4278861) Show SMILES Cc1nc2cnccc2n1-c1ccc(Oc2nccc3occc23)cc1C |(51.19,-1.16,;52.34,-2.18,;53.85,-1.85,;54.62,-3.18,;56.12,-3.49,;56.61,-4.94,;55.59,-6.09,;54.08,-5.78,;53.6,-4.33,;52.19,-3.72,;50.86,-4.5,;50.87,-6.05,;49.54,-6.82,;48.2,-6.05,;46.87,-6.83,;46.88,-8.37,;48.21,-9.13,;48.22,-10.67,;46.88,-11.45,;45.54,-10.68,;44.08,-11.16,;43.17,-9.92,;44.07,-8.67,;45.54,-9.14,;48.19,-4.51,;49.52,-3.74,;49.5,-2.2,)| Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-16-7-10-26-20(16)6-9-23-21)3-4-18(13)25-14(2)24-17-12-22-8-5-19(17)25/h3-12H,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	244	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465936 (CHEMBL4293356) Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1ccnn1C Show InChI InChI=1S/C18H15N3O2/c1-12-11-13(3-4-14(12)16-5-9-20-21(16)2)23-18-15-7-10-22-17(15)6-8-19-18/h3-11H,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	254	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465947 (CHEMBL4289538) Show SMILES Cc1nc2cnccc2n1-c1ccc(Oc2nccc3occc23)cc1 Show InChI InChI=1S/C20H14N4O2/c1-13-23-17-12-21-9-6-18(17)24(13)14-2-4-15(5-3-14)26-20-16-8-11-25-19(16)7-10-22-20/h2-12H,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	376	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465941 (CHEMBL4283176) Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1ccnn1C(C)(C)C Show InChI InChI=1S/C21H21N3O2/c1-14-13-15(26-20-17-9-12-25-19(17)8-10-22-20)5-6-16(14)18-7-11-23-24(18)21(2,3)4/h5-13H,1-4H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	563	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465939 (CHEMBL4285528) Show SMILES CC(C)(C)n1nccc1-c1ccc(Oc2nccc3occc23)cc1 Show InChI InChI=1S/C20H19N3O2/c1-20(2,3)23-17(8-12-22-23)14-4-6-15(7-5-14)25-19-16-10-13-24-18(16)9-11-21-19/h4-13H,1-3H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.68E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465940 (CHEMBL4282096) Show SMILES Cn1nccc1-c1ccc(Oc2nccc3occc23)cc1 Show InChI InChI=1S/C17H13N3O2/c1-20-15(6-10-19-20)12-2-4-13(5-3-12)22-17-14-8-11-21-16(14)7-9-18-17/h2-11H,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.24E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465937 (CHEMBL4287192) Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1cncc2ncnn12 Show InChI InChI=1S/C19H13N5O2/c1-12-8-13(26-19-15-5-7-25-17(15)4-6-21-19)2-3-14(12)16-9-20-10-18-22-11-23-24(16)18/h2-11H,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.35E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50465935 (CHEMBL4277264) Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)| Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at dopamine D2 receptor (unknown origin)				J Med Chem 61: 11384-11397 (2018) Article DOI: 10.1021/acs.jmedchem.8b01622 BindingDB Entry DOI: 10.7270/Q20G3NT6
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM223332 (US9315520, 19 | US9605007, Example 19 | US9744173,...) Show SMILES COc1ccc(nc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:29| Show InChI InChI=1S/C18H21N5O3S2/c1-10-5-11-7-28-17(19)23-18(11,9-26-10)16-22-14(8-27-16)21-15(24)13-4-3-12(25-2)6-20-13/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H2,19,23)(H,21,24)/t10-,11-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0140	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50452875 (CHEMBL4212046) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ncc(s1)C(=O)Nc1cccc(OC)n1 |r,c:5| Show InChI InChI=1S/C18H21N5O3S2/c1-10-6-11-8-27-17(19)23-18(11,9-26-10)16-20-7-12(28-16)15(24)22-13-4-3-5-14(21-13)25-2/h3-5,7,10-11H,6,8-9H2,1-2H3,(H2,19,23)(H,21,22,24)/t10-,11-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0330	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50452884 (CHEMBL4217023) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1nc(NC(=O)c2ccc(OC)cc2)cs1 |r,c:5| Show InChI InChI=1S/C19H22N4O3S2/c1-11-7-13-8-28-18(20)23-19(13,10-26-11)17-22-15(9-27-17)21-16(24)12-3-5-14(25-2)6-4-12/h3-6,9,11,13H,7-8,10H2,1-2H3,(H2,20,23)(H,21,24)/t11-,13-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0340	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50452883 (CHEMBL4203860) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ncc(s1)C(=O)Nc1cccc(OC)c1 |r,c:5| Show InChI InChI=1S/C19H22N4O3S2/c1-11-6-12-9-27-18(20)23-19(12,10-26-11)17-21-8-15(28-17)16(24)22-13-4-3-5-14(7-13)25-2/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,20,23)(H,22,24)/t11-,12-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.110	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825] (Homo sapiens (Human))	BDBM577094 ((7S)-10-(4-Chlorophenyl)-8-cyclopropyl-7-methyl-7,...) Show SMILES C[C@H]1Cn2c(c(-c3ccc(Cl)cc3)c3ncccc23)C(=O)N1C1CC1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825] (Homo sapiens (Human))	BDBM577172 (10-(4-Chloro-3-fluorophenyl)-8-cyclopropyl-3,4,7,8...) Show SMILES Fc1cc(ccc1Cl)-c1c2OCCCc2n2CCN(C3CC3)C(=O)c12 Show InChI	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.310	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM47353 (BDBM143220 | US9029362, 173 | US9687494, 25) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r| Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human BACE2				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825] (Homo sapiens (Human))	BDBM577135 (8-Cyclopropyl-10-(3,4,5-trifluorophenyl)-7,8-dihyd...) Show SMILES Fc1cc(cc(F)c1F)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1 Show InChI	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.410	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736] (Homo sapiens (Human))	BDBM577077 (10-(4-Chlorophenyl)-8-cyclopropyl-7,8-dihydropyrid...) Show SMILES Clc1ccc(cc1)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.420	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825] (Homo sapiens (Human))	BDBM577126 (10-(4-Chloro-3-fluorophenyl)-8-cyclopropyl-7,8-dih...) Show SMILES Fc1cc(ccc1Cl)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1 Show InChI	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.450	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A (Homo sapiens (Human))	BDBM285634 (3-(4-chloro-3,5-difluoro-phenyl)-N-cyclopropyl-imi...) Show SMILES Fc1cc(cc(F)c1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1 Show InChI InChI=1S/C16H11ClF2N4O/c17-13-10(18)6-8(7-11(13)19)15-14(16(24)21-9-3-4-9)22-12-2-1-5-20-23(12)15/h1-2,5-7,9H,3-4H2,(H,21,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.488	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Human PDE4A3 coding sequence (amino acids 2 to 825 from the sequence with accession number NP_001104779) was cloned into the baculovirus expression v...				US Patent US10669279 (2020) BindingDB Entry DOI: 10.7270/Q2765JC9
					More data for this Ligand-Target Pair
Isoform 4 of cAMP-specific 3',5'-cyclic phosphodiesterase 4A (RD1) (Homo sapiens (Human))	BDBM285634 (3-(4-chloro-3,5-difluoro-phenyl)-N-cyclopropyl-imi...) Show SMILES Fc1cc(cc(F)c1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1 Show InChI InChI=1S/C16H11ClF2N4O/c17-13-10(18)6-8(7-11(13)19)15-14(16(24)21-9-3-4-9)22-12-2-1-5-20-23(12)15/h1-2,5-7,9H,3-4H2,(H,21,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.488	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...				US Patent US10077269 (2018) BindingDB Entry DOI: 10.7270/Q2P84DX5
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A (Homo sapiens (Human))	BDBM285634 (3-(4-chloro-3,5-difluoro-phenyl)-N-cyclopropyl-imi...) Show SMILES Fc1cc(cc(F)c1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1 Show InChI InChI=1S/C16H11ClF2N4O/c17-13-10(18)6-8(7-11(13)19)15-14(16(24)21-9-3-4-9)22-12-2-1-5-20-23(12)15/h1-2,5-7,9H,3-4H2,(H,21,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.488	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...				US Patent US9598421 (2017) BindingDB Entry DOI: 10.7270/Q2K939KG
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736] (Homo sapiens (Human))	BDBM577094 ((7S)-10-(4-Chlorophenyl)-8-cyclopropyl-7-methyl-7,...) Show SMILES C[C@H]1Cn2c(c(-c3ccc(Cl)cc3)c3ncccc23)C(=O)N1C1CC1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.520	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM143218 (US8940748, 34 | US9029362, 34 | US9687494, 34) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.540	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736] (Homo sapiens (Human))	BDBM577172 (10-(4-Chloro-3-fluorophenyl)-8-cyclopropyl-3,4,7,8...) Show SMILES Fc1cc(ccc1Cl)-c1c2OCCCc2n2CCN(C3CC3)C(=O)c12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.550	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C [2-712] ()	BDBM577094 ((7S)-10-(4-Chlorophenyl)-8-cyclopropyl-7-methyl-7,...) Show SMILES C[C@H]1Cn2c(c(-c3ccc(Cl)cc3)c3ncccc23)C(=O)N1C1CC1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.570	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50452874 (CHEMBL4217620) Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,5.4,wD:2.1,c:20,t:16,(42.8,-16.77,;41.71,-15.68,;40.22,-16.08,;39.13,-14.99,;37.64,-15.39,;37.25,-16.87,;37.1,-18.41,;35.59,-18.75,;34.81,-20.09,;33.28,-20.09,;32.51,-18.75,;33.27,-17.42,;34.81,-17.41,;35.84,-16.25,;34.46,-15.55,;34.7,-14.03,;33.6,-12.94,;36.22,-13.78,;36.92,-12.4,;36.93,-15.15,;30.97,-18.75,;30.21,-17.42,;28.66,-17.43,;27.9,-18.76,;28.67,-20.08,;30.21,-20.08,;27.9,-21.41,;27.12,-22.74,;26.34,-24.06,;38.34,-17.96,;39.82,-17.56,)| Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25+,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human BACE1				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736] (Homo sapiens (Human))	BDBM577128 (2-Chloro-5-(8-cyclopropyl-9-oxo-6,7,8,9-tetrahydro...) Show SMILES Clc1ccc(cc1C#N)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.640	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM312938 (N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(n2)C(F)F)cs1 |c:7| Show InChI InChI=1S/C16H18F2N6O2S2/c1-8-4-9-5-28-15(19)22-16(9,7-26-8)13-21-11(6-27-13)20-12(25)10-2-3-24(23-10)14(17)18/h2-3,6,8-9,14H,4-5,7H2,1H3,(H2,19,22)(H,20,25)/t8-,9-,16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.640	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A (Homo sapiens (Human))	BDBM285598 (3-(3-chloro-4-methylphenyl)-N-[(1R,2S)-2-fluorocyc...) Show SMILES Cc1ccc(cc1Cl)-c1c(nc2cccnn12)C(=O)N[C@@H]1C[C@@H]1F |r| Show InChI InChI=1S/C17H14ClFN4O/c1-9-4-5-10(7-11(9)18)16-15(17(24)21-13-8-12(13)19)22-14-3-2-6-20-23(14)16/h2-7,12-13H,8H2,1H3,(H,21,24)/t12-,13+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.669	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Human PDE4A3 coding sequence (amino acids 2 to 825 from the sequence with accession number NP_001104779) was cloned into the baculovirus expression v...				US Patent US10669279 (2020) BindingDB Entry DOI: 10.7270/Q2765JC9
					More data for this Ligand-Target Pair
Isoform 4 of cAMP-specific 3',5'-cyclic phosphodiesterase 4A (RD1) (Homo sapiens (Human))	BDBM285598 (3-(3-chloro-4-methylphenyl)-N-[(1R,2S)-2-fluorocyc...) Show SMILES Cc1ccc(cc1Cl)-c1c(nc2cccnn12)C(=O)N[C@@H]1C[C@@H]1F |r| Show InChI InChI=1S/C17H14ClFN4O/c1-9-4-5-10(7-11(9)18)16-15(17(24)21-13-8-12(13)19)22-14-3-2-6-20-23(14)16/h2-7,12-13H,8H2,1H3,(H,21,24)/t12-,13+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.669	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...				US Patent US10077269 (2018) BindingDB Entry DOI: 10.7270/Q2P84DX5
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A (Homo sapiens (Human))	BDBM285598 (3-(3-chloro-4-methylphenyl)-N-[(1R,2S)-2-fluorocyc...) Show SMILES Cc1ccc(cc1Cl)-c1c(nc2cccnn12)C(=O)N[C@@H]1C[C@@H]1F |r| Show InChI InChI=1S/C17H14ClFN4O/c1-9-4-5-10(7-11(9)18)16-15(17(24)21-13-8-12(13)19)22-14-3-2-6-20-23(14)16/h2-7,12-13H,8H2,1H3,(H,21,24)/t12-,13+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.669	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...				US Patent US9598421 (2017) BindingDB Entry DOI: 10.7270/Q2K939KG
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736] (Homo sapiens (Human))	BDBM577135 (8-Cyclopropyl-10-(3,4,5-trifluorophenyl)-7,8-dihyd...) Show SMILES Fc1cc(cc(F)c1F)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.670	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825] (Homo sapiens (Human))	BDBM577130 (10-(3-Chloro-4-fluorophenyl)-8-cyclopropyl-7,8-dih...) Show SMILES Fc1ccc(cc1Cl)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1 Show InChI	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.670	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM312935 (N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2coc(CF)n2)cs1 |c:7| Show InChI InChI=1S/C16H18FN5O3S2/c1-8-2-9-5-27-15(18)22-16(9,7-25-8)14-21-11(6-26-14)20-13(23)10-4-24-12(3-17)19-10/h4,6,8-9H,2-3,5,7H2,1H3,(H2,18,22)(H,20,23)/t8-,9-,16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Di...				US Patent US9605007 (2017) BindingDB Entry DOI: 10.7270/Q2JQ133S
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736] (Homo sapiens (Human))	BDBM577126 (10-(4-Chloro-3-fluorophenyl)-8-cyclopropyl-7,8-dih...) Show SMILES Fc1cc(ccc1Cl)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.700	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736] (Homo sapiens (Human))	BDBM577143 (10-(3-Chlorophenyl)-8-cyclopropyl-7,8-dihydropyrid...) Show SMILES Clc1cccc(c1)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.720	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736] (Homo sapiens (Human))	BDBM577079 (4-(8-Cyclopropyl-9-oxo-6,7,8,9-tetrahydropyrido[2&...) Show SMILES Fc1cc(ccc1C#N)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	<0.810	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736] (Homo sapiens (Human))	BDBM577173 (10-(4-Chloro-2,5-difluorophenyl)-8-cyclopropyl-3,4...) Show SMILES Fc1cc(-c2c3OCCCc3n3CCN(C4CC4)C(=O)c23)c(F)cc1Cl |(3.02,2.67,;1.51,2.35,;1.04,.89,;-.47,.57,;-.94,-.9,;-2.41,-1.38,;-3.74,-.61,;-5.08,-1.38,;-5.08,-2.92,;-3.74,-3.69,;-2.41,-2.92,;-.94,-3.39,;-.32,-4.8,;1.21,-4.96,;2.12,-3.71,;3.65,-3.87,;4.87,-4.82,;5.08,-3.29,;1.49,-2.31,;2.4,-1.06,;-.04,-2.15,;-1.5,1.71,;-3,1.39,;-1.02,3.17,;.48,3.49,;.96,4.96,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.840	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2XW4P16
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM143218 (US8940748, 34 | US9029362, 34 | US9687494, 34) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human BACE1				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair

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