Compile Data Set for Download or QSAR

Found 1292 hits with Last Name = 'jiang' and Initial = 'r'   

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
Bromodomain-containing protein 4 [368-440] (Homo sapiens (Human))	BDBM404301 (US10017501, Compound 1020-289) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(C1CCCO1)c1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [75-147] (Homo sapiens (Human))	BDBM404301 (US10017501, Compound 1020-289) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(C1CCCO1)c1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [368-440] (Homo sapiens (Human))	BDBM249309 (US10017501, Compound 1020-114 | US9458145, 1020-11...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(C1CCCO1)c1cccc(C)n1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [368-440] (Homo sapiens (Human))	BDBM249314 (US10017501, Compound 1020-298 | US9458145, 1020-29...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(C1CCC(C)(C)O1)c1cccnn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [75-147] (Homo sapiens (Human))	BDBM249309 (US10017501, Compound 1020-114 | US9458145, 1020-11...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(C1CCCO1)c1cccc(C)n1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [75-147] (Homo sapiens (Human))	BDBM249305 (US10017501, Compound 1020-103 | US9458145, 1020-10...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(c1nccs1)c1nccs1 Show InChI InChI=1S/C22H19N5O2S2/c1-11-17(12(2)29-27-11)14-9-15(18-16(10-14)25-19(26-18)13-3-4-13)22(28,20-23-5-7-30-20)21-24-6-8-31-21/h5-10,13,28H,3-4H2,1-2H3,(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [75-147] (Homo sapiens (Human))	BDBM249312 (US10017501, Compound 1020-257 | US9458145, 1020-25...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(c1ncccn1)c1ccc(F)cc1F Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [75-147] (Homo sapiens (Human))	BDBM249314 (US10017501, Compound 1020-298 | US9458145, 1020-29...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(C1CCC(C)(C)O1)c1cccnn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [368-440] (Homo sapiens (Human))	BDBM249312 (US10017501, Compound 1020-257 | US9458145, 1020-25...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(c1ncccn1)c1ccc(F)cc1F Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [75-147] (Homo sapiens (Human))	BDBM249311 (US10017501, Compound 1020-239 | US9458145, 1020-23...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(c1ccccn1)c1ncccn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [368-440] (Homo sapiens (Human))	BDBM249311 (US10017501, Compound 1020-239 | US9458145, 1020-23...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(c1ccccn1)c1ncccn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [75-147] (Homo sapiens (Human))	BDBM249306 (US10017501, Compound 1020-104 | US9458145, 1020-10...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(c1ccccn1)c1ccccn1 Show InChI InChI=1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [75-147] (Homo sapiens (Human))	BDBM249307 (US10017501, Compound 1020-112 | US9458145, 1020-11...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(c1ccccc1)c1cccnc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	10.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [75-147] (Homo sapiens (Human))	BDBM249308 (US10017501, Compound 1020-113 | US9458145, 1020-11...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(c1ccccc1)c1ccccn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	10.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [75-147] (Homo sapiens (Human))	BDBM249310 (US10017501, Compound 1020-224 | US9458145, 1020-22...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1F)C1CC1)C(O)(c1ccccn1)c1ccccn1 |(-3.94,3.57,;-2.6,4.34,;-2.13,5.8,;-.59,5.8,;-.11,4.34,;1.22,3.57,;-1.36,3.44,;-1.36,1.9,;-.02,1.13,;-.02,-.41,;-1.36,-1.18,;-1.68,-2.69,;-3.21,-2.85,;-3.83,-1.45,;-2.69,-.41,;-2.69,1.13,;-4.02,1.9,;-3.98,-4.19,;-5.31,-4.96,;-3.98,-5.73,;1.31,-1.18,;2.64,-1.95,;1.31,-2.72,;-.02,-3.49,;-.02,-5.03,;1.31,-5.8,;2.64,-5.03,;2.64,-3.49,;2.64,-.41,;3.98,-1.18,;5.31,-.41,;5.31,1.13,;3.98,1.9,;2.64,1.13,)| Show InChI InChI=1S/C26H22FN5O2/c1-14-21(15(2)34-32-14)17-13-18(23-24(22(17)27)31-25(30-23)16-9-10-16)26(33,19-7-3-5-11-28-19)20-8-4-6-12-29-20/h3-8,11-13,16,33H,9-10H2,1-2H3,(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	10.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [368-440] (Homo sapiens (Human))	BDBM249306 (US10017501, Compound 1020-104 | US9458145, 1020-10...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(c1ccccn1)c1ccccn1 Show InChI InChI=1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	11.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [368-440] (Homo sapiens (Human))	BDBM249305 (US10017501, Compound 1020-103 | US9458145, 1020-10...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(c1nccs1)c1nccs1 Show InChI InChI=1S/C22H19N5O2S2/c1-11-17(12(2)29-27-11)14-9-15(18-16(10-14)25-19(26-18)13-3-4-13)22(28,20-23-5-7-30-20)21-24-6-8-31-21/h5-10,13,28H,3-4H2,1-2H3,(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	12.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [368-440] (Homo sapiens (Human))	BDBM249308 (US10017501, Compound 1020-113 | US9458145, 1020-11...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(c1ccccc1)c1ccccn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	12.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [368-440] (Homo sapiens (Human))	BDBM249307 (US10017501, Compound 1020-112 | US9458145, 1020-11...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1)C1CC1)C(O)(c1ccccc1)c1cccnc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [368-440] (Homo sapiens (Human))	BDBM249310 (US10017501, Compound 1020-224 | US9458145, 1020-22...) Show SMILES Cc1noc(C)c1-c1cc(c2nc([nH]c2c1F)C1CC1)C(O)(c1ccccn1)c1ccccn1 |(-3.94,3.57,;-2.6,4.34,;-2.13,5.8,;-.59,5.8,;-.11,4.34,;1.22,3.57,;-1.36,3.44,;-1.36,1.9,;-.02,1.13,;-.02,-.41,;-1.36,-1.18,;-1.68,-2.69,;-3.21,-2.85,;-3.83,-1.45,;-2.69,-.41,;-2.69,1.13,;-4.02,1.9,;-3.98,-4.19,;-5.31,-4.96,;-3.98,-5.73,;1.31,-1.18,;2.64,-1.95,;1.31,-2.72,;-.02,-3.49,;-.02,-5.03,;1.31,-5.8,;2.64,-5.03,;2.64,-3.49,;2.64,-.41,;3.98,-1.18,;5.31,-.41,;5.31,1.13,;3.98,1.9,;2.64,1.13,)| Show InChI InChI=1S/C26H22FN5O2/c1-14-21(15(2)34-32-14)17-13-18(23-24(22(17)27)31-25(30-23)16-9-10-16)26(33,19-7-3-5-11-28-19)20-8-4-6-12-29-20/h3-8,11-13,16,33H,9-10H2,1-2H3,(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	20.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluores...				US Patent US10017501 (2018) BindingDB Entry DOI: 10.7270/Q2CV4M3Z
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456700 (CHEMBL4205425) Show SMILES COc1ccccc1C(=O)N1Cc2cc(NC(=O)c3cccc(Cl)c3)ccc2CC1=O Show InChI InChI=1S/C24H19ClN2O4/c1-31-21-8-3-2-7-20(21)24(30)27-14-17-12-19(10-9-15(17)13-22(27)28)26-23(29)16-5-4-6-18(25)11-16/h2-12H,13-14H2,1H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0110	n/a	n/a	n/a	n/a	n/a	n/a
Central South University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method				Eur J Med Chem 138: 738-747 (2017) Article DOI: 10.1016/j.ejmech.2017.07.006 BindingDB Entry DOI: 10.7270/Q2HM5C2T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456689 (CHEMBL4205954) Show SMILES Clc1cccc(c1)C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1ccccc1 Show InChI InChI=1S/C23H17ClN2O3/c24-19-8-4-7-17(11-19)22(28)25-20-10-9-16-13-21(27)26(14-18(16)12-20)23(29)15-5-2-1-3-6-15/h1-12H,13-14H2,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0130	n/a	n/a	n/a	n/a	n/a	n/a
Central South University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method				Eur J Med Chem 138: 738-747 (2017) Article DOI: 10.1016/j.ejmech.2017.07.006 BindingDB Entry DOI: 10.7270/Q2HM5C2T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456692 (CHEMBL4209803) Show SMILES Cc1cccc(c1)C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1cccc(C)c1 Show InChI InChI=1S/C25H22N2O3/c1-16-5-3-7-19(11-16)24(29)26-22-10-9-18-14-23(28)27(15-21(18)13-22)25(30)20-8-4-6-17(2)12-20/h3-13H,14-15H2,1-2H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Central South University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method				Eur J Med Chem 138: 738-747 (2017) Article DOI: 10.1016/j.ejmech.2017.07.006 BindingDB Entry DOI: 10.7270/Q2HM5C2T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456691 (CHEMBL4210316) Show SMILES Cc1cccc(c1)C(=O)N1Cc2cc(NC(=O)c3cccc(Cl)c3)ccc2CC1=O Show InChI InChI=1S/C24H19ClN2O3/c1-15-4-2-6-18(10-15)24(30)27-14-19-12-21(9-8-16(19)13-22(27)28)26-23(29)17-5-3-7-20(25)11-17/h2-12H,13-14H2,1H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Central South University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method				Eur J Med Chem 138: 738-747 (2017) Article DOI: 10.1016/j.ejmech.2017.07.006 BindingDB Entry DOI: 10.7270/Q2HM5C2T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456690 (CHEMBL4217663) Show SMILES Clc1cccc(c1)C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C23H16Cl2N2O3/c24-18-5-1-3-15(9-18)22(29)26-20-8-7-14-12-21(28)27(13-17(14)11-20)23(30)16-4-2-6-19(25)10-16/h1-11H,12-13H2,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Central South University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method				Eur J Med Chem 138: 738-747 (2017) Article DOI: 10.1016/j.ejmech.2017.07.006 BindingDB Entry DOI: 10.7270/Q2HM5C2T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456693 (CHEMBL4214430) Show SMILES COc1ccccc1C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C24H19ClN2O4/c1-31-21-8-3-2-7-20(21)23(29)26-19-10-9-15-13-22(28)27(14-17(15)12-19)24(30)16-5-4-6-18(25)11-16/h2-12H,13-14H2,1H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0170	n/a	n/a	n/a	n/a	n/a	n/a
Central South University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method				Eur J Med Chem 138: 738-747 (2017) Article DOI: 10.1016/j.ejmech.2017.07.006 BindingDB Entry DOI: 10.7270/Q2HM5C2T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456699 (CHEMBL4213253) Show SMILES COc1ccccc1C(=O)N1Cc2cc(NC(=O)c3ccccc3)ccc2CC1=O Show InChI InChI=1S/C24H20N2O4/c1-30-21-10-6-5-9-20(21)24(29)26-15-18-13-19(12-11-17(18)14-22(26)27)25-23(28)16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0190	n/a	n/a	n/a	n/a	n/a	n/a
Central South University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method				Eur J Med Chem 138: 738-747 (2017) Article DOI: 10.1016/j.ejmech.2017.07.006 BindingDB Entry DOI: 10.7270/Q2HM5C2T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456696 (CHEMBL4214707) Show SMILES Cc1cccc(c1)C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C24H19ClN2O3/c1-15-4-2-5-17(10-15)23(29)26-21-9-8-16-13-22(28)27(14-19(16)12-21)24(30)18-6-3-7-20(25)11-18/h2-12H,13-14H2,1H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0210	n/a	n/a	n/a	n/a	n/a	n/a
Central South University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method				Eur J Med Chem 138: 738-747 (2017) Article DOI: 10.1016/j.ejmech.2017.07.006 BindingDB Entry DOI: 10.7270/Q2HM5C2T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456682 (CHEMBL4210041) Show SMILES COc1ccccc1C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1ccccc1OC Show InChI InChI=1S/C25H22N2O5/c1-31-21-9-5-3-7-19(21)24(29)26-18-12-11-16-14-23(28)27(15-17(16)13-18)25(30)20-8-4-6-10-22(20)32-2/h3-13H,14-15H2,1-2H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0220	n/a	n/a	n/a	n/a	n/a	n/a
Central South University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method				Eur J Med Chem 138: 738-747 (2017) Article DOI: 10.1016/j.ejmech.2017.07.006 BindingDB Entry DOI: 10.7270/Q2HM5C2T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456688 (CHEMBL4218191) Show SMILES Cc1cccc(c1)C(=O)N1Cc2cc(NC(=O)c3ccccc3)ccc2CC1=O Show InChI InChI=1S/C24H20N2O3/c1-16-6-5-9-19(12-16)24(29)26-15-20-13-21(11-10-18(20)14-22(26)27)25-23(28)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0260	n/a	n/a	n/a	n/a	n/a	n/a
Central South University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method				Eur J Med Chem 138: 738-747 (2017) Article DOI: 10.1016/j.ejmech.2017.07.006 BindingDB Entry DOI: 10.7270/Q2HM5C2T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456694 (CHEMBL4205144) Show SMILES COc1ccccc1C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1cccc(C)c1 Show InChI InChI=1S/C25H22N2O4/c1-16-6-5-7-18(12-16)25(30)27-15-19-13-20(11-10-17(19)14-23(27)28)26-24(29)21-8-3-4-9-22(21)31-2/h3-13H,14-15H2,1-2H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0260	n/a	n/a	n/a	n/a	n/a	n/a
Central South University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method				Eur J Med Chem 138: 738-747 (2017) Article DOI: 10.1016/j.ejmech.2017.07.006 BindingDB Entry DOI: 10.7270/Q2HM5C2T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456687 (CHEMBL4208866) Show SMILES Clc1cccc(c1)C(=O)N1Cc2cc(NC(=O)c3ccccc3)ccc2CC1=O Show InChI InChI=1S/C23H17ClN2O3/c24-19-8-4-7-17(11-19)23(29)26-14-18-12-20(10-9-16(18)13-21(26)27)25-22(28)15-5-2-1-3-6-15/h1-12H,13-14H2,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0280	n/a	n/a	n/a	n/a	n/a	n/a
Central South University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method				Eur J Med Chem 138: 738-747 (2017) Article DOI: 10.1016/j.ejmech.2017.07.006 BindingDB Entry DOI: 10.7270/Q2HM5C2T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456698 (CHEMBL4209518) Show SMILES COc1ccccc1C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1ccccc1 Show InChI InChI=1S/C24H20N2O4/c1-30-21-10-6-5-9-20(21)23(28)25-19-12-11-17-14-22(27)26(15-18(17)13-19)24(29)16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0290	n/a	n/a	n/a	n/a	n/a	n/a
Central South University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method				Eur J Med Chem 138: 738-747 (2017) Article DOI: 10.1016/j.ejmech.2017.07.006 BindingDB Entry DOI: 10.7270/Q2HM5C2T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456697 (CHEMBL4213792) Show SMILES O=C(Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C23H18N2O3/c26-21-14-18-11-12-20(24-22(27)16-7-3-1-4-8-16)13-19(18)15-25(21)23(28)17-9-5-2-6-10-17/h1-13H,14-15H2,(H,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.510	n/a	n/a	n/a	n/a	n/a	n/a
Central South University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method				Eur J Med Chem 138: 738-747 (2017) Article DOI: 10.1016/j.ejmech.2017.07.006 BindingDB Entry DOI: 10.7270/Q2HM5C2T
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50384412 (CHEMBL2031504) Show SMILES C[C@H]1CCC[C@@H](CNC(=O)c2cccc3occc23)N1C(=O)c1nc(C)sc1-c1ccc(F)cc1 |r| Show InChI InChI=1S/C27H26FN3O3S/c1-16-5-3-6-20(15-29-26(32)22-7-4-8-23-21(22)13-14-34-23)31(16)27(33)24-25(35-17(2)30-24)18-9-11-19(28)12-10-18/h4,7-14,16,20H,3,5-6,15H2,1-2H3,(H,29,32)/t16-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Scripps Florida Curated by ChEMBL					Assay Description Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins ...				Bioorg Med Chem Lett 22: 3890-4 (2012) Article DOI: 10.1016/j.bmcl.2012.04.122 BindingDB Entry DOI: 10.7270/Q2M046GG
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50384423 (CHEMBL2031485 | US9896452, Example 62) Show SMILES C[C@@H]1CCCN([C@@H]1CNC(=O)c1cccc2occc12)C(=O)c1nc(C)sc1-c1ccccc1 |r| Show InChI InChI=1S/C27H27N3O3S/c1-17-8-7-14-30(27(32)24-25(34-18(2)29-24)19-9-4-3-5-10-19)22(17)16-28-26(31)21-11-6-12-23-20(21)13-15-33-23/h3-6,9-13,15,17,22H,7-8,14,16H2,1-2H3,(H,28,31)/t17-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Scripps Florida Curated by ChEMBL					Assay Description Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins ...				Bioorg Med Chem Lett 22: 3890-4 (2012) Article DOI: 10.1016/j.bmcl.2012.04.122 BindingDB Entry DOI: 10.7270/Q2M046GG
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50384437 (CHEMBL2031501) Show SMILES Cc1nc(C(=O)N2CC(F)CC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccccc1 |r| Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-6-3-2-4-7-17)26(32)30-15-18(27)10-11-19(30)14-28-25(31)21-8-5-9-22-20(21)12-13-33-22/h2-9,12-13,18-19H,10-11,14-15H2,1H3,(H,28,31)/t18?,19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Scripps Florida Curated by ChEMBL					Assay Description Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins ...				Bioorg Med Chem Lett 22: 3890-4 (2012) Article DOI: 10.1016/j.bmcl.2012.04.122 BindingDB Entry DOI: 10.7270/Q2M046GG
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM373153 (US9896452, Example 15 | rac-((2S,3R)-2-(((5-bromop...) Show SMILES C[C@@H]1CCCN([C@@H]1CNc1ncc(Br)cn1)C(=O)c1nc(C)sc1-c1ccc(F)cc1 |r| Show InChI InChI=1S/C22H23BrFN5OS/c1-13-4-3-9-29(18(13)12-27-22-25-10-16(23)11-26-22)21(30)19-20(31-14(2)28-19)15-5-7-17(24)8-6-15/h5-8,10-11,13,18H,3-4,9,12H2,1-2H3,(H,25,26,27)/t13-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM373241 (US9896452, Example 104 | rac-((2S,3R)-3-methyl-2-(...) Show SMILES C[C@@H]1CCCN([C@@H]1CNc1ccc(cn1)C(F)(F)F)C(=O)c1cc(C)ccc1-c1cccnc1 |r| Show InChI InChI=1S/C26H27F3N4O/c1-17-7-9-21(19-6-3-11-30-14-19)22(13-17)25(34)33-12-4-5-18(2)23(33)16-32-24-10-8-20(15-31-24)26(27,28)29/h3,6-11,13-15,18,23H,4-5,12,16H2,1-2H3,(H,31,32)/t18-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM373415 (((2S,3R)-3-Methyl-2-(((5-(trifluoromethyl)pyridin-...) Show SMILES C[C@@H]1CCCN([C@@H]1CNc1ccc(cn1)C(F)(F)F)C(=O)c1nc(C)ccc1-n1nccn1 |r| Show InChI InChI=1S/C22H24F3N7O/c1-14-4-3-11-31(18(14)13-27-19-8-6-16(12-26-19)22(23,24)25)21(33)20-17(7-5-15(2)30-20)32-28-9-10-29-32/h5-10,12,14,18H,3-4,11,13H2,1-2H3,(H,26,27)/t14-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM373416 (((2S,3R)-3-Methyl-2-(((5-(trifluoromethyl)pyrimidi...) Show SMILES C[C@@H]1CCCN([C@@H]1CNc1ncc(cn1)C(F)(F)F)C(=O)c1nc(C)ccc1-n1nccn1 |r| Show InChI InChI=1S/C21H23F3N8O/c1-13-4-3-9-31(17(13)12-27-20-25-10-15(11-26-20)21(22,23)24)19(33)18-16(6-5-14(2)30-18)32-28-7-8-29-32/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3,(H,25,26,27)/t13-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM373429 (((2S,3R)-2-(((3-Fluoro-5-(trifluoromethyl)pyridin-...) Show SMILES C[C@@H]1CCCN([C@@H]1CNc1ncc(cc1F)C(F)(F)F)C(=O)c1nc(C)ccc1-n1nccn1 |r| Show InChI InChI=1S/C22H23F4N7O/c1-13-4-3-9-32(18(13)12-28-20-16(23)10-15(11-27-20)22(24,25)26)21(34)19-17(6-5-14(2)31-19)33-29-7-8-30-33/h5-8,10-11,13,18H,3-4,9,12H2,1-2H3,(H,27,28)/t13-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM373342 (((2S,3R)-2-(((5-Chloro-3-fluoropyridin-2-yl)amino)...) Show SMILES C[C@@H]1CCCN([C@@H]1CNc1ncc(Cl)cc1F)C(=O)c1cc(C)ccc1-n1nccn1 |r| Show InChI InChI=1S/C22H24ClFN6O/c1-14-5-6-19(30-27-7-8-28-30)17(10-14)22(31)29-9-3-4-15(2)20(29)13-26-21-18(24)11-16(23)12-25-21/h5-8,10-12,15,20H,3-4,9,13H2,1-2H3,(H,25,26)/t15-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM373466 ((5-Fluoro-2-(pyrimidin-2-yl)phenyl)((2S,3R)-3-meth...) Show SMILES C[C@@H]1CCCN([C@@H]1CNc1ccc(cn1)C(F)(F)F)C(=O)c1cc(F)ccc1-c1ncccn1 |r| Show InChI InChI=1S/C24H23F4N5O/c1-15-4-2-11-33(20(15)14-32-21-8-5-16(13-31-21)24(26,27)28)23(34)19-12-17(25)6-7-18(19)22-29-9-3-10-30-22/h3,5-10,12-13,15,20H,2,4,11,14H2,1H3,(H,31,32)/t15-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM373507 (((2S,3R)-3-methyl-2-(((5-(trifluoromethyl)pyrimidi...) Show SMILES C[C@@H]1CCCN([C@@H]1CNc1ncc(cn1)C(F)(F)F)C(=O)c1ccccc1-c1ncccn1 |r| Show InChI InChI=1S/C23H23F3N6O/c1-15-6-4-11-32(19(15)14-31-22-29-12-16(13-30-22)23(24,25)26)21(33)18-8-3-2-7-17(18)20-27-9-5-10-28-20/h2-3,5,7-10,12-13,15,19H,4,6,11,14H2,1H3,(H,29,30,31)/t15-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM373402 ((5-Chloro-2-(2H-1,2,3-triazol-2-yl)phenyl)((2S,3R)...) Show SMILES C[C@@H]1CCCN([C@@H]1CNc1ncc(cn1)C(F)(F)F)C(=O)c1cc(Cl)ccc1-n1nccn1 |r| Show InChI InChI=1S/C21H21ClF3N7O/c1-13-3-2-8-31(18(13)12-28-20-26-10-14(11-27-20)21(23,24)25)19(33)16-9-15(22)4-5-17(16)32-29-6-7-30-32/h4-7,9-11,13,18H,2-3,8,12H2,1H3,(H,26,27,28)/t13-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM373342 (((2S,3R)-2-(((5-Chloro-3-fluoropyridin-2-yl)amino)...) Show SMILES C[C@@H]1CCCN([C@@H]1CNc1ncc(Cl)cc1F)C(=O)c1cc(C)ccc1-n1nccn1 |r| Show InChI InChI=1S/C22H24ClFN6O/c1-14-5-6-19(30-27-7-8-28-30)17(10-14)22(31)29-9-3-4-15(2)20(29)13-26-21-18(24)11-16(23)12-25-21/h5-8,10-12,15,20H,3-4,9,13H2,1-2H3,(H,25,26)/t15-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM373177 (US9896452, Example 37 | rac-N-(((5S)-1-(biphenylca...) Show SMILES F[C@H]1CCC(CNC(=O)c2cccc3cccnc23)N(C1)C(=O)c1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C29H26FN3O2/c30-22-15-16-23(18-32-28(34)26-14-6-10-21-11-7-17-31-27(21)26)33(19-22)29(35)25-13-5-4-12-24(25)20-8-2-1-3-9-20/h1-14,17,22-23H,15-16,18-19H2,(H,32,34)/t22-,23?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM373192 (US9896452, Example 52 | rac-N-((5,5-difluoro-1-(5-...) Show SMILES Cc1nc(C(=O)N2CC(F)(F)CCC2CNC(=O)c2cccc3cccnc23)c(s1)-c1cccc(F)c1 Show InChI InChI=1S/C27H23F3N4O2S/c1-16-33-23(24(37-16)18-6-2-8-19(28)13-18)26(36)34-15-27(29,30)11-10-20(34)14-32-25(35)21-9-3-5-17-7-4-12-31-22(17)21/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,32,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM373198 (US9896452, Example 58 | rac-N-((1-(5-(4-fluorophen...) Show SMILES CC1CCCC(CNC(=O)c2cccc3occc23)N1C(=O)c1nc(C)sc1-c1ccc(F)cc1 Show InChI InChI=1S/C27H26FN3O3S/c1-16-5-3-6-20(15-29-26(32)22-7-4-8-23-21(22)13-14-34-23)31(16)27(33)24-25(35-17(2)30-24)18-9-11-19(28)12-10-18/h4,7-14,16,20H,3,5-6,15H2,1-2H3,(H,29,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair

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