Compile Data Set for Download or QSAR

Found 1290 hits with Last Name = 'delbeck' 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
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM642921 (US20240000767, Example 100 | US20240000767, Exampl...) Show SMILES COCC1CCCN(C1)C1CCN(CC1)c1ncc(s1)C(=O)NCc1ncc(F)cc1F Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human A2B adenosine receptor				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM415448 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoimida...) Show SMILES CCn1c(=O)n(CCOC)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C16H22N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h4-9H2,1-3H3,(H,17,22)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM415450 (3-Isopropyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoi...) Show SMILES COCCn1c2sc(CN3CCNC3=O)c(C)c2c(=O)n(C(C)C)c1=O Show InChI InChI=1S/C17H24N4O4S/c1-10(2)21-14(22)13-11(3)12(9-19-6-5-18-16(19)23)26-15(13)20(17(21)24)7-8-25-4/h10H,5-9H2,1-4H3,(H,18,23)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM415451 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxo-2,3-...) Show SMILES CCn1c(=O)n(CCOC)c2sc(Cn3cc[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C16H20N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h5-6H,4,7-9H2,1-3H3,(H,17,22)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM415449 (3-Ethyl-5-methyl-1-(oxetan-2-ylmethyl)-6-[(2-oxoim...) Show SMILES CCn1c(=O)n(CC2CCO2)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C17H22N4O4S/c1-3-20-14(22)13-10(2)12(9-19-6-5-18-16(19)23)26-15(13)21(17(20)24)8-11-4-7-25-11/h11H,3-9H2,1-2H3,(H,18,23)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM415452 (3-Ethyl-5-methyl-6-[(5-oxo-4,5-dihydro-1H-1,2,4-tr...) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(Cn3nc[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C15H16F3N5O3S/c1-3-21-11(24)10-8(2)9(6-23-13(25)19-7-20-23)27-12(10)22(14(21)26)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H,19,20,25)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM415453 (3-Ethyl-5-methyl-6-[(5-oxo-1,5-dihydro-4H-1,2,4-tr...) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(Cn3cn[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C15H16F3N5O3S/c1-3-22-11(24)10-8(2)9(6-21-7-19-20-13(21)25)27-12(10)23(14(22)26)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H,20,25)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM642917 (N-[(3,5-Difluoropyridin-2-yl)methyl]-2-[(3R)-3-met...) Show SMILES C[C@@H]1CCCN(C1)C1CCN(CC1)c1ncc(s1)C(=O)NCc1ncc(F)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50336977 (CHEMBL1672627 | N-[5-(3-Fluoropyridin-4-yl)-6-pyri...) Show SMILES Fc1cnccc1-c1ncc(NC(=O)C2CC2)nc1-c1cccnc1 Show InChI InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human A2B adenosine receptor				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM415451 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxo-2,3-...) Show SMILES CCn1c(=O)n(CCOC)c2sc(Cn3cc[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C16H20N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h5-6H,4,7-9H2,1-3H3,(H,17,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM415448 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoimida...) Show SMILES CCn1c(=O)n(CCOC)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C16H22N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h4-9H2,1-3H3,(H,17,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM415450 (3-Isopropyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoi...) Show SMILES COCCn1c2sc(CN3CCNC3=O)c(C)c2c(=O)n(C(C)C)c1=O Show InChI InChI=1S/C17H24N4O4S/c1-10(2)21-14(22)13-11(3)12(9-19-6-5-18-16(19)23)26-15(13)20(17(21)24)7-8-25-4/h10H,5-9H2,1-4H3,(H,18,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM415449 (3-Ethyl-5-methyl-1-(oxetan-2-ylmethyl)-6-[(2-oxoim...) Show SMILES CCn1c(=O)n(CC2CCO2)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C17H22N4O4S/c1-3-20-14(22)13-10(2)12(9-19-6-5-18-16(19)23)26-15(13)21(17(20)24)8-11-4-7-25-11/h11H,3-9H2,1-2H3,(H,18,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM415448 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoimida...) Show SMILES CCn1c(=O)n(CCOC)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C16H22N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h4-9H2,1-3H3,(H,17,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM415453 (3-Ethyl-5-methyl-6-[(5-oxo-1,5-dihydro-4H-1,2,4-tr...) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(Cn3cn[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C15H16F3N5O3S/c1-3-22-11(24)10-8(2)9(6-21-7-19-20-13(21)25)27-12(10)23(14(22)26)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H,20,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM415451 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxo-2,3-...) Show SMILES CCn1c(=O)n(CCOC)c2sc(Cn3cc[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C16H20N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h5-6H,4,7-9H2,1-3H3,(H,17,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	590	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM415453 (3-Ethyl-5-methyl-6-[(5-oxo-1,5-dihydro-4H-1,2,4-tr...) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(Cn3cn[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C15H16F3N5O3S/c1-3-22-11(24)10-8(2)9(6-21-7-19-20-13(21)25)27-12(10)23(14(22)26)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H,20,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM415449 (3-Ethyl-5-methyl-1-(oxetan-2-ylmethyl)-6-[(2-oxoim...) Show SMILES CCn1c(=O)n(CC2CCO2)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C17H22N4O4S/c1-3-20-14(22)13-10(2)12(9-19-6-5-18-16(19)23)26-15(13)21(17(20)24)8-11-4-7-25-11/h11H,3-9H2,1-2H3,(H,18,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50531422 (CHEMBL4522981) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(C(=O)N3CCC(O)CC3)c(C)c2c1=O Show InChI InChI=1S/C18H22F3N3O4S/c1-3-23-14(26)12-10(2)13(15(27)22-7-4-11(25)5-8-22)29-16(12)24(17(23)28)9-6-18(19,20)21/h11,25H,3-9H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cell membranes after 120 mins by radioligand displacement assay				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50531422 (CHEMBL4522981) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(C(=O)N3CCC(O)CC3)c(C)c2c1=O Show InChI InChI=1S/C18H22F3N3O4S/c1-3-23-14(26)12-10(2)13(15(27)22-7-4-11(25)5-8-22)29-16(12)24(17(23)28)9-6-18(19,20)21/h11,25H,3-9H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins by radioligand displacement assay				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM415450 (3-Isopropyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoi...) Show SMILES COCCn1c2sc(CN3CCNC3=O)c(C)c2c(=O)n(C(C)C)c1=O Show InChI InChI=1S/C17H24N4O4S/c1-10(2)21-14(22)13-11(3)12(9-19-6-5-18-16(19)23)26-15(13)20(17(21)24)7-8-25-4/h10H,5-9H2,1-4H3,(H,18,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM415452 (3-Ethyl-5-methyl-6-[(5-oxo-4,5-dihydro-1H-1,2,4-tr...) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(Cn3nc[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C15H16F3N5O3S/c1-3-21-11(24)10-8(2)9(6-23-13(25)19-7-20-23)27-12(10)22(14(21)26)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H,19,20,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM415452 (3-Ethyl-5-methyl-6-[(5-oxo-4,5-dihydro-1H-1,2,4-tr...) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(Cn3nc[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C15H16F3N5O3S/c1-3-21-11(24)10-8(2)9(6-23-13(25)19-7-20-23)27-12(10)22(14(21)26)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H,19,20,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM415453 (3-Ethyl-5-methyl-6-[(5-oxo-1,5-dihydro-4H-1,2,4-tr...) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(Cn3cn[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C15H16F3N5O3S/c1-3-22-11(24)10-8(2)9(6-21-7-19-20-13(21)25)27-12(10)23(14(22)26)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H,20,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM415449 (3-Ethyl-5-methyl-1-(oxetan-2-ylmethyl)-6-[(2-oxoim...) Show SMILES CCn1c(=O)n(CC2CCO2)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C17H22N4O4S/c1-3-20-14(22)13-10(2)12(9-19-6-5-18-16(19)23)26-15(13)21(17(20)24)8-11-4-7-25-11/h11H,3-9H2,1-2H3,(H,18,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM10849 (1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...) Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human A2B adenosine receptor				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50531422 (CHEMBL4522981) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(C(=O)N3CCC(O)CC3)c(C)c2c1=O Show InChI InChI=1S/C18H22F3N3O4S/c1-3-23-14(26)12-10(2)13(15(27)22-7-4-11(25)5-8-22)29-16(12)24(17(23)28)9-6-18(19,20)21/h11,25H,3-9H2,1-2H3	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
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in HEK293 cell membranes after 120 mins by radioligand displacement assay				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM415448 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoimida...) Show SMILES CCn1c(=O)n(CCOC)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C16H22N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h4-9H2,1-3H3,(H,17,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM415451 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxo-2,3-...) Show SMILES CCn1c(=O)n(CCOC)c2sc(Cn3cc[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C16H20N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h5-6H,4,7-9H2,1-3H3,(H,17,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM415450 (3-Isopropyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoi...) Show SMILES COCCn1c2sc(CN3CCNC3=O)c(C)c2c(=O)n(C(C)C)c1=O Show InChI InChI=1S/C17H24N4O4S/c1-10(2)21-14(22)13-11(3)12(9-19-6-5-18-16(19)23)26-15(13)20(17(21)24)7-8-25-4/h10H,5-9H2,1-4H3,(H,18,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.60E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50574215 (CHEMBL4878875 | US20240000767, Example 102) Show SMILES Fc1cnc(CNC(=O)c2cnc(s2)N2CCC(CC2)N2CCCC(COC3CCC3)C2)c(F)c1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.0850	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50574218 (CHEMBL4875484 | US20240000767, Example 135) Show SMILES FC1CN(CCC1N1CCCC2(CC2)C1)c1ncc(s1)C(=O)NCc1ncc(F)cc1F Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.260	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM104826 (US8569314, 56) Show SMILES CCNc1nc2N(C(C)=C([N+]#[C-])[C@@H](c3ccc(cc3)C#N)n2n1)c1cccc(c1)C(F)(F)F |r,t:8| Show InChI InChI=1S/C23H18F3N7/c1-4-29-21-30-22-32(18-7-5-6-17(12-18)23(24,25)26)14(2)19(28-3)20(33(22)31-21)16-10-8-15(13-27)9-11-16/h5-12,20H,4H2,1-2H3,(H,29,31)/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...				US Patent US8569314 (2013) BindingDB Entry DOI: 10.7270/Q2FJ2FF4
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189921 (US9174997, 141) Show SMILES CC1=C([N+]#[C-])[C@H](NC(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(=O)(=O)c1ccccc1)C#N |r,c:1| Show InChI InChI=1S/C26H17F3N4O3S/c1-16-23(31-2)24(32-25(34)33(16)19-8-6-7-18(14-19)26(27,28)29)21-12-11-17(15-30)13-22(21)37(35,36)20-9-4-3-5-10-20/h3-14,24H,1H3,(H,32,34)/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189908 (US9174997, 128) Show SMILES CCS(=O)(=O)c1cc(ccc1[C@H]1N(C)C(=O)N(C(C)=C1[N+]#[C-])c1cccc(c1)C(F)(F)F)C#N |r,c:19| Show InChI InChI=1S/C23H19F3N4O3S/c1-5-34(32,33)19-11-15(13-27)9-10-18(19)21-20(28-3)14(2)30(22(31)29(21)4)17-8-6-7-16(12-17)23(24,25)26/h6-12,21H,5H2,1-2,4H3/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189900 (US9174997, 120) Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)OCc2ccccc2)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,c:1| Show InChI InChI=1S/C29H21F3N4O5S/c1-18-25(34-2)26(23-13-12-20(16-33)14-24(23)42(3,39)40)36(28(38)41-17-19-8-5-4-6-9-19)27(37)35(18)22-11-7-10-21(15-22)29(30,31)32/h4-15,26H,17H2,1,3H3/t26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189896 (US9174997, 116) Show SMILES CC1=C([N+]#[C-])[C@H](N(CC#N)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,c:1| Show InChI InChI=1S/C23H16F3N5O3S/c1-14-20(29-2)21(18-8-7-15(13-28)11-19(18)35(3,33)34)30(10-9-27)22(32)31(14)17-6-4-5-16(12-17)23(24,25)26/h4-8,11-12,21H,10H2,1,3H3/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189883 (US9174997, 103) Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N1c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccccc1C#N)c1ccc(cc1S(C)(=O)=O)C#N |r,c:1| Show InChI InChI=1S/C28H18F3N5O5S2/c1-17-25(34-2)26(22-12-11-18(15-32)13-24(22)42(3,38)39)36(43(40,41)23-10-5-4-7-19(23)16-33)27(37)35(17)21-9-6-8-20(14-21)28(29,30)31/h4-14,26H,1,3H3/t26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189876 (US9174997, 96) Show SMILES Cc1c(cnn1C(F)F)S(=O)(=O)N1[C@@H](C([N+]#[C-])=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,t:17| Show InChI InChI=1S/C26H19F5N6O5S2/c1-14-21(13-34-36(14)24(27)28)44(41,42)37-23(19-9-8-16(12-32)10-20(19)43(4,39)40)22(33-3)15(2)35(25(37)38)18-7-5-6-17(11-18)26(29,30)31/h5-11,13,23-24H,1-2,4H3/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189871 (US9174997, 91) Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N1c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1)c1ccc(cc1S(C)(=O)=O)C#N |r,c:1| Show InChI InChI=1S/C27H18F4N4O5S2/c1-16-24(33-2)25(22-12-7-17(15-32)13-23(22)41(3,37)38)35(42(39,40)21-10-8-19(28)9-11-21)26(36)34(16)20-6-4-5-18(14-20)27(29,30)31/h4-14,25H,1,3H3/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189865 (US9174997, 85) Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)NC(C)(C)CO)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,c:1| Show InChI InChI=1S/C26H24F3N5O5S/c1-15-21(31-4)22(19-10-9-16(13-30)11-20(19)40(5,38)39)34(23(36)32-25(2,3)14-35)24(37)33(15)18-8-6-7-17(12-18)26(27,28)29/h6-12,22,35H,14H2,1-3,5H3,(H,32,36)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189860 (US9174997, 80) Show SMILES CC(O)CN(CC(C)O)C(=O)N1[C@@H](C([N+]#[C-])=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,t:15| Show InChI InChI=1S/C28H28F3N5O6S/c1-16(37)14-34(15-17(2)38)26(39)36-25(22-10-9-19(13-32)11-23(22)43(5,41)42)24(33-4)18(3)35(27(36)40)21-8-6-7-20(12-21)28(29,30)31/h6-12,16-17,25,37-38H,14-15H2,1-3,5H3/t16?,17?,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189835 (US9174997, 55) Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N2CCC[C@@H](N)C2)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,c:1| Show InChI InChI=1S/C27H25F3N6O4S/c1-16-23(33-2)24(21-10-9-17(14-31)12-22(21)41(3,39)40)36(25(37)34-11-5-7-19(32)15-34)26(38)35(16)20-8-4-6-18(13-20)27(28,29)30/h4,6,8-10,12-13,19,24H,5,7,11,15,32H2,1,3H3/t19-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189831 (US9174997, 51) Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N2CC(O)C2)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,c:1| Show InChI InChI=1S/C25H20F3N5O5S/c1-14-21(30-2)22(19-8-7-15(11-29)9-20(19)39(3,37)38)33(23(35)31-12-18(34)13-31)24(36)32(14)17-6-4-5-16(10-17)25(26,27)28/h4-10,18,22,34H,12-13H2,1,3H3/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189823 (US9174997, 43 (Diastereomer 1)) Show SMILES CC1=C([N+]#[C-])[C@H](NC(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1[S@](C)=O)C#N |r,c:1| Show InChI InChI=1S/C21H15F3N4O2S/c1-12-18(26-2)19(16-8-7-13(11-25)9-17(16)31(3)30)27-20(29)28(12)15-6-4-5-14(10-15)21(22,23)24/h4-10,19H,1,3H3,(H,27,29)/t19-,31+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189822 (US9174997, 41) Show SMILES CSc1cc(ccc1[C@H]1NC(=O)N(C(C)=C1[N+]#[C-])c1cccc(c1)C(F)(F)F)C#N |r,c:15| Show InChI InChI=1S/C21H15F3N4OS/c1-12-18(26-2)19(16-8-7-13(11-25)9-17(16)30-3)27-20(29)28(12)15-6-4-5-14(10-15)21(22,23)24/h4-10,19H,1,3H3,(H,27,29)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189821 (US9174997, 36) Show SMILES CN1CC2=C([C@H](N(C(=O)N2c2cccc(c2)C(F)(F)F)S(C)(=O)=O)c2ccc(cc2S(C)(=O)=O)C#N)C1=O |r,t:3| Show InChI InChI=1S/C23H19F3N4O6S2/c1-28-12-17-19(21(28)31)20(16-8-7-13(11-27)9-18(16)37(2,33)34)30(38(3,35)36)22(32)29(17)15-6-4-5-14(10-15)23(24,25)26/h4-10,20H,12H2,1-3H3/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189820 (US9174997, 33) Show SMILES CN1[C@@H](C([N+]#[C-])=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,t:5| Show InChI InChI=1S/C22H17F3N4O3S/c1-13-19(27-2)20(17-9-8-14(12-26)10-18(17)33(4,31)32)28(3)21(30)29(13)16-7-5-6-15(11-16)22(23,24)25/h5-11,20H,1,3-4H3/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM189819 (US9174997, 32) Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N1c1cccc(c1)C(F)(F)F)S(=O)(=O)C1CC1)c1ccc(cc1S(C)(=O)=O)C#N |r,c:1| Show InChI InChI=1S/C24H19F3N4O5S2/c1-14-21(29-2)22(19-10-7-15(13-28)11-20(19)37(3,33)34)31(38(35,36)18-8-9-18)23(32)30(14)17-6-4-5-16(12-17)24(25,26)27/h4-7,10-12,18,22H,8-9H2,1,3H3/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...				US Patent US9174997 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KZQ
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 1290 total )  |  Next  |  Last  >>

Jump to: