Compile Data Set for Download or QSAR

Found 2056 hits with Last Name = 'lian' and Initial = 'b'   

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
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50106541 (4-Amino-2-(6-cyclopentylamino-purin-9-yl)-5-hydrox...) Show SMILES N[C@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C15H22N6O3/c16-10-9(5-22)24-15(12(10)23)21-7-19-11-13(17-6-18-14(11)21)20-8-3-1-2-4-8/h6-10,12,15,22-23H,1-5,16H2,(H,17,18,20)/t9-,10+,12-,15-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-7 cells				J Med Chem 44: 4125-36 (2001) BindingDB Entry DOI: 10.7270/Q2Z60PSZ
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM25400 ((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A1 receptor in CHO cells				J Med Chem 48: 8103-7 (2005) Article DOI: 10.1021/jm050726b BindingDB Entry DOI: 10.7270/Q2CZ36QQ
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50179182 ((2R,3R,4S,5R)-2-(6-(bicyclo[2.2.1]heptan-7-ylamino...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3C4CCC3CC4)ncnc12 Show InChI InChI=1S/C17H23N5O4/c23-5-10-13(24)14(25)17(26-10)22-7-20-12-15(18-6-19-16(12)22)21-11-8-1-2-9(11)4-3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8?,9?,10-,11?,13-,14-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A1 receptor in CHO cells				J Med Chem 48: 8103-7 (2005) Article DOI: 10.1021/jm050726b BindingDB Entry DOI: 10.7270/Q2CZ36QQ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50106541 (4-Amino-2-(6-cyclopentylamino-purin-9-yl)-5-hydrox...) Show SMILES N[C@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C15H22N6O3/c16-10-9(5-22)24-15(12(10)23)21-7-19-11-13(17-6-18-14(11)21)20-8-3-1-2-4-8/h6-10,12,15,22-23H,1-5,16H2,(H,17,18,20)/t9-,10+,12-,15-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells				J Med Chem 44: 4125-36 (2001) BindingDB Entry DOI: 10.7270/Q2Z60PSZ
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens)	BDBM50589922 (CHEMBL5179436) Show SMILES CCN(CC)CC.O=C1CC(=O)N(c2ccnc(c2)-c2noc(=S)[nH]2)c2ccc3ccccc3c2N1 Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01197 BindingDB Entry DOI: 10.7270/Q2RX9H1T
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50085658 ((2R,3R,4S,5R)-2-(2-Chloro-6-cyclopentylamino-purin...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 |r| Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.830	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A1 receptor in CHO cells				J Med Chem 48: 8103-7 (2005) Article DOI: 10.1021/jm050726b BindingDB Entry DOI: 10.7270/Q2CZ36QQ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50106535 ((2R,3R,4S,5S)-4-Amino-5-hydroxymethyl-2-[6-(3-iodo...) Show SMILES N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C17H19IN6O3/c18-10-3-1-2-9(4-10)5-20-15-13-16(22-7-21-15)24(8-23-13)17-14(26)12(19)11(6-25)27-17/h1-4,7-8,11-12,14,17,25-26H,5-6,19H2,(H,20,21,22)/t11-,12-,14-,17-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells				J Med Chem 44: 4125-36 (2001) BindingDB Entry DOI: 10.7270/Q2Z60PSZ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196903 (US9212192, 66) Show SMILES CCOC(=O)c1cn2c(Cc3c(Cl)cccc3Cl)nc(Nc3ccc(cc3OC)N3CCNCC3)c(C(N)=O)c2n1 Show InChI InChI=1S/C28H29Cl2N7O4/c1-3-41-28(39)21-15-37-23(14-17-18(29)5-4-6-19(17)30)35-26(24(25(31)38)27(37)34-21)33-20-8-7-16(13-22(20)40-2)36-11-9-32-10-12-36/h4-8,13,15,32-33H,3,9-12,14H2,1-2H3,(H2,31,38)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196849 (US9212192, 12) Show SMILES COc1cc(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)n2ccnc2c1C(N)=O)C(=O)NCCN(C)C Show InChI InChI=1S/C26H27Cl2N7O3/c1-34(2)11-9-31-26(37)15-7-8-19(20(13-15)38-3)32-24-22(23(29)36)25-30-10-12-35(25)21(33-24)14-16-17(27)5-4-6-18(16)28/h4-8,10,12-13,32H,9,11,14H2,1-3H3,(H2,29,36)(H,31,37)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196852 (US9212192, 15) Show SMILES NC(=O)c1c(Nc2cc(F)c(cc2F)N2CCNCC2)nc(Cc2c(Cl)cccc2Cl)n2cnnc12 Show InChI InChI=1S/C23H20Cl2F2N8O/c24-13-2-1-3-14(25)12(13)8-19-32-22(20(21(28)36)23-33-30-11-35(19)23)31-17-9-16(27)18(10-15(17)26)34-6-4-29-5-7-34/h1-3,9-11,29,31H,4-8H2,(H2,28,36)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196854 (US9212192, 17) Show SMILES Cc1cc(Nc2nc(Cc3c(Cl)cccc3Cl)n3cnnc3c2C(N)=O)ccc1N1CCNCC1 Show InChI InChI=1S/C24H24Cl2N8O/c1-14-11-15(5-6-19(14)33-9-7-28-8-10-33)30-23-21(22(27)35)24-32-29-13-34(24)20(31-23)12-16-17(25)3-2-4-18(16)26/h2-6,11,13,28,30H,7-10,12H2,1H3,(H2,27,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196855 (US9212192, 18) Show SMILES NC(=O)c1c(Nc2ccc(N3CCNCC3)c(Cl)c2)nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c12 Show InChI InChI=1S/C24H22Cl3N7O/c25-15-2-1-3-16(26)14(15)11-18-21-22(31-12-30-21)20(23(28)35)24(33-18)32-13-4-5-19(17(27)10-13)34-8-6-29-7-9-34/h1-5,10,12,29H,6-9,11H2,(H2,28,35)(H,30,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196857 (US9212192, 20) Show SMILES NC(=O)c1c(Nc2cc(F)c(cc2F)N2CCNCC2)nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c12 Show InChI InChI=1S/C24H21Cl2F2N7O/c25-13-2-1-3-14(26)12(13)8-18-21-22(32-11-31-21)20(23(29)36)24(34-18)33-17-9-16(28)19(10-15(17)27)35-6-4-30-5-7-35/h1-3,9-11,30H,4-8H2,(H2,29,36)(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196862 (US9212192, 25) Show SMILES NC(=O)c1c(Nc2cc(Cl)c(N3CCNCC3)c(Cl)c2)nc(Cc2c(Cl)cccc2Cl)n2cnnc12 Show InChI InChI=1S/C23H20Cl4N8O/c24-14-2-1-3-15(25)13(14)10-18-32-22(19(21(28)36)23-33-30-11-35(18)23)31-12-8-16(26)20(17(27)9-12)34-6-4-29-5-7-34/h1-3,8-9,11,29,31H,4-7,10H2,(H2,28,36)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196863 (US9212192, 26) Show SMILES Cc1cc(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c2c1C(N)=O)N1CCNCC1 Show InChI InChI=1S/C25H25Cl2N7O/c1-14-11-15(34-9-7-29-8-10-34)5-6-19(14)32-25-21(24(28)35)23-22(30-13-31-23)20(33-25)12-16-17(26)3-2-4-18(16)27/h2-6,11,13,29H,7-10,12H2,1H3,(H2,28,35)(H,30,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196864 (US9212192, 27) Show SMILES NC(=O)c1c(Nc2ccc(N3CCNCC3)c(Cl)c2)nc(Cc2c(Cl)cccc2Cl)n2cnnc12 Show InChI InChI=1S/C23H21Cl3N8O/c24-15-2-1-3-16(25)14(15)11-19-31-22(20(21(27)35)23-32-29-12-34(19)23)30-13-4-5-18(17(26)10-13)33-8-6-28-7-9-33/h1-5,10,12,28,30H,6-9,11H2,(H2,27,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196865 (US9212192, 28) Show SMILES NC(=O)c1c(Nc2ccc(cc2F)N2CCNCC2)nc(Cc2c(Cl)cccc2Cl)n2cnnc12 Show InChI InChI=1S/C23H21Cl2FN8O/c24-15-2-1-3-16(25)14(15)11-19-31-22(20(21(27)35)23-32-29-12-34(19)23)30-18-5-4-13(10-17(18)26)33-8-6-28-7-9-33/h1-5,10,12,28,30H,6-9,11H2,(H2,27,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196866 (US9212192, 29) Show SMILES Cc1cc(Nc2nc(Cc3c(Cl)cccc3Cl)c3nc[nH]c3c2C(N)=O)ccc1N1CCNCC1 Show InChI InChI=1S/C25H25Cl2N7O/c1-14-11-15(5-6-20(14)34-9-7-29-8-10-34)32-25-21(24(28)35)23-22(30-13-31-23)19(33-25)12-16-17(26)3-2-4-18(16)27/h2-6,11,13,29H,7-10,12H2,1H3,(H2,28,35)(H,30,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196868 (US9212192, 31) Show SMILES COc1cc(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c2c1C(N)=O)C(=O)NCCN(C)C Show InChI InChI=1S/C26H27Cl2N7O3/c1-35(2)10-9-30-26(37)14-7-8-18(20(11-14)38-3)33-25-21(24(29)36)23-22(31-13-32-23)19(34-25)12-15-16(27)5-4-6-17(15)28/h4-8,11,13H,9-10,12H2,1-3H3,(H2,29,36)(H,30,37)(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196869 (US9212192, 32) Show SMILES COc1cc(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)n2ccnc2c1C(N)=O)C(=O)NCCN1CCCC1 Show InChI InChI=1S/C28H29Cl2N7O3/c1-40-22-15-17(28(39)33-9-13-36-11-2-3-12-36)7-8-21(22)34-26-24(25(31)38)27-32-10-14-37(27)23(35-26)16-18-19(29)5-4-6-20(18)30/h4-8,10,14-15,34H,2-3,9,11-13,16H2,1H3,(H2,31,38)(H,33,39)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196870 (US9212192, 33) Show SMILES COc1cc(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)n2ccnc2c1C(N)=O)C(=O)NCCN1CCCCC1 Show InChI InChI=1S/C29H31Cl2N7O3/c1-41-23-16-18(29(40)34-10-14-37-12-3-2-4-13-37)8-9-22(23)35-27-25(26(32)39)28-33-11-15-38(28)24(36-27)17-19-20(30)6-5-7-21(19)31/h5-9,11,15-16,35H,2-4,10,12-14,17H2,1H3,(H2,32,39)(H,34,40)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196873 (US9212192, 36) Show SMILES COc1cc(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)n2ccnc2c1C(N)=O)C(=O)N1CCNCC1 Show InChI InChI=1S/C26H25Cl2N7O3/c1-38-20-13-15(26(37)34-10-7-30-8-11-34)5-6-19(20)32-24-22(23(29)36)25-31-9-12-35(25)21(33-24)14-16-17(27)3-2-4-18(16)28/h2-6,9,12-13,30,32H,7-8,10-11,14H2,1H3,(H2,29,36)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196875 (US9212192, 38) Show SMILES NC(=O)c1c(Nc2ccc(cc2F)N2CCNCC2)nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c12 Show InChI InChI=1S/C24H22Cl2FN7O/c25-15-2-1-3-16(26)14(15)11-19-21-22(31-12-30-21)20(23(28)35)24(33-19)32-18-5-4-13(10-17(18)27)34-8-6-29-7-9-34/h1-5,10,12,29H,6-9,11H2,(H2,28,35)(H,30,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196877 (US9212192, 40) Show SMILES NC(=O)c1c(Nc2cc(Cl)c(N3CCNCC3)c(Cl)c2)nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c12 Show InChI InChI=1S/C24H21Cl4N7O/c25-14-2-1-3-15(26)13(14)10-18-20-21(32-11-31-20)19(23(29)36)24(34-18)33-12-8-16(27)22(17(28)9-12)35-6-4-30-5-7-35/h1-3,8-9,11,30H,4-7,10H2,(H2,29,36)(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196878 (US9212192, 41) Show SMILES NC(=O)c1c(Nc2cc(F)c(N3CCNCC3)c(F)c2)nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c12 Show InChI InChI=1S/C24H21Cl2F2N7O/c25-14-2-1-3-15(26)13(14)10-18-20-21(32-11-31-20)19(23(29)36)24(34-18)33-12-8-16(27)22(17(28)9-12)35-6-4-30-5-7-35/h1-3,8-9,11,30H,4-7,10H2,(H2,29,36)(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196879 (US9212192, 42) Show SMILES NC(=O)c1c(Nc2ccc(cc2Cl)N2CCNCC2)nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c12 Show InChI InChI=1S/C24H22Cl3N7O/c25-15-2-1-3-16(26)14(15)11-19-21-22(31-12-30-21)20(23(28)35)24(33-19)32-18-5-4-13(10-17(18)27)34-8-6-29-7-9-34/h1-5,10,12,29H,6-9,11H2,(H2,28,35)(H,30,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196881 (US9212192, 44) Show SMILES NC(=O)c1c(Nc2ccc(N3CCNCC3)c(c2)C(F)(F)F)nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c12 Show InChI InChI=1S/C25H22Cl2F3N7O/c26-16-2-1-3-17(27)14(16)11-18-21-22(34-12-33-21)20(23(31)38)24(36-18)35-13-4-5-19(15(10-13)25(28,29)30)37-8-6-32-7-9-37/h1-5,10,12,32H,6-9,11H2,(H2,31,38)(H,33,34)(H,35,36)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196885 (US9212192, 48) Show SMILES Cc1c(C)c(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c2c1C(N)=O)N1CCNCC1 Show InChI InChI=1S/C26H27Cl2N7O/c1-14-15(2)21(35-10-8-30-9-11-35)7-6-19(14)33-26-22(25(29)36)24-23(31-13-32-24)20(34-26)12-16-17(27)4-3-5-18(16)28/h3-7,13,30H,8-12H2,1-2H3,(H2,29,36)(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196886 (US9212192, 49) Show SMILES COc1cc(CN2CCCC2)ccc1Nc1nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C26H26Cl2N6O2/c1-36-21-11-15(13-34-9-2-3-10-34)7-8-19(21)32-26-22(25(29)35)24-23(30-14-31-24)20(33-26)12-16-17(27)5-4-6-18(16)28/h4-8,11,14H,2-3,9-10,12-13H2,1H3,(H2,29,35)(H,30,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196887 (US9212192, 50) Show SMILES NC(=O)c1c(Nc2ccc(cc2Br)N2CCNCC2)nc(Cc2c(Cl)cccc2Cl)n2cnnc12 Show InChI InChI=1S/C23H21BrCl2N8O/c24-15-10-13(33-8-6-28-7-9-33)4-5-18(15)30-22-20(21(27)35)23-32-29-12-34(23)19(31-22)11-14-16(25)2-1-3-17(14)26/h1-5,10,12,28,30H,6-9,11H2,(H2,27,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196888 (US9212192, 51) Show SMILES Cc1cc(Nc2nc(Cc3c(Cl)cccc3Cl)c3nc[nH]c3c2C(N)=O)c(F)cc1N1CCNCC1 Show InChI InChI=1S/C25H24Cl2FN7O/c1-13-9-18(17(28)11-20(13)35-7-5-30-6-8-35)33-25-21(24(29)36)23-22(31-12-32-23)19(34-25)10-14-15(26)3-2-4-16(14)27/h2-4,9,11-12,30H,5-8,10H2,1H3,(H2,29,36)(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196890 (US9212192, 53) Show SMILES COc1cc2CCNCc2cc1Nc1nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C24H22Cl2N6O2/c1-34-19-8-12-5-6-28-10-13(12)7-17(19)31-24-20(23(27)33)22-21(29-11-30-22)18(32-24)9-14-15(25)3-2-4-16(14)26/h2-4,7-8,11,28H,5-6,9-10H2,1H3,(H2,27,33)(H,29,30)(H,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196891 (US9212192, 54) Show SMILES NC(=O)c1c(Nc2ccc(cc2Cl)C2CCNCC2)nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c12 Show InChI InChI=1S/C25H23Cl3N6O/c26-16-2-1-3-17(27)15(16)11-20-22-23(32-12-31-22)21(24(29)35)25(34-20)33-19-5-4-14(10-18(19)28)13-6-8-30-9-7-13/h1-5,10,12-13,30H,6-9,11H2,(H2,29,35)(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196897 (US9212192, 60) Show SMILES NC(=O)c1c(Nc2ccc(cc2Cl)C2CCNCC2)nc(Cc2ccccc2Cl)n2cnnc12 Show InChI InChI=1S/C24H23Cl2N7O/c25-17-4-2-1-3-16(17)12-20-31-23(21(22(27)34)24-32-29-13-33(20)24)30-19-6-5-15(11-18(19)26)14-7-9-28-10-8-14/h1-6,11,13-14,28,30H,7-10,12H2,(H2,27,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50137394 (((R)-2-(3H-Indol-3-yl)-1-{3-phenyl-1-[(4-piperidin...) Show SMILES O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1 Show InChI InChI=1S/C40H45N5O3/c46-39(38(26-32-27-42-37-17-9-8-16-36(32)37)44-40(47)48-29-31-14-6-2-7-15-31)43-34(19-18-30-12-4-1-5-13-30)28-41-33-20-22-35(23-21-33)45-24-10-3-11-25-45/h1-2,4-9,12-17,20-23,27,34,38,41-42H,3,10-11,18-19,24-26,28-29H2,(H,43,46)(H,44,47)/t34-,38+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human cathepsin L				Bioorg Med Chem Lett 14: 87-90 (2003) BindingDB Entry DOI: 10.7270/Q2930SKK
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50137398 (((R)-2-(4-Hydroxy-phenyl)-1-{3-phenyl-1-[(4-piperi...) Show SMILES Oc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CNc2ccc(cc2)N2CCCCC2)cc1 Show InChI InChI=1S/C38H44N4O4/c43-35-22-15-30(16-23-35)26-36(41-38(45)46-28-31-12-6-2-7-13-31)37(44)40-33(17-14-29-10-4-1-5-11-29)27-39-32-18-20-34(21-19-32)42-24-8-3-9-25-42/h1-2,4-7,10-13,15-16,18-23,33,36,39,43H,3,8-9,14,17,24-28H2,(H,40,44)(H,41,45)/t33-,36+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human cathepsin L				Bioorg Med Chem Lett 14: 87-90 (2003) BindingDB Entry DOI: 10.7270/Q2930SKK
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50137388 (((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...) Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1 Show InChI InChI=1S/C34H44N4O3/c1-26(2)32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(17-16-27-12-6-3-7-13-27)24-35-29-18-20-31(21-19-29)38-22-10-5-11-23-38/h3-4,6-9,12-15,18-21,26,30,32,35H,5,10-11,16-17,22-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human cathepsin L				Bioorg Med Chem Lett 14: 87-90 (2003) BindingDB Entry DOI: 10.7270/Q2930SKK
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50137400 (((R)-2-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...) Show SMILES O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1 Show InChI InChI=1S/C38H44N4O3/c43-37(36(27-31-15-7-2-8-16-31)41-38(44)45-29-32-17-9-3-10-18-32)40-34(20-19-30-13-5-1-6-14-30)28-39-33-21-23-35(24-22-33)42-25-11-4-12-26-42/h1-3,5-10,13-18,21-24,34,36,39H,4,11-12,19-20,25-29H2,(H,40,43)(H,41,44)/t34-,36+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human cathepsin L				Bioorg Med Chem Lett 14: 87-90 (2003) BindingDB Entry DOI: 10.7270/Q2930SKK
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50106543 (5-[6-(4-Amino-3-iodo-benzylamino)-purin-9-yl]-3,4-...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)c(I)c3)ncnc12 Show InChI InChI=1S/C18H20IN7O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-2-3-10(20)9(19)4-8/h2-4,6-7,12-14,18,27-28H,5,20H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells				J Med Chem 44: 4125-36 (2001) BindingDB Entry DOI: 10.7270/Q2Z60PSZ
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50137392 (CHEMBL99195 | [(S)-1-((S)-1-Formyl-3-methylsulfany...) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O Show InChI InChI=1S/C19H28N2O4S/c1-14(2)11-17(18(23)20-16(12-22)9-10-26-3)21-19(24)25-13-15-7-5-4-6-8-15/h4-8,12,14,16-17H,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human cathepsin L				Bioorg Med Chem Lett 14: 87-90 (2003) BindingDB Entry DOI: 10.7270/Q2930SKK
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196880 (US9212192, 43) Show SMILES COc1c(F)c(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c2c1C(N)=O)N1CCNCC1 Show InChI InChI=1S/C25H24Cl2FN7O2/c1-37-23-16(5-6-18(20(23)28)35-9-7-30-8-10-35)33-25-19(24(29)36)22-21(31-12-32-22)17(34-25)11-13-14(26)3-2-4-15(13)27/h2-6,12,30H,7-11H2,1H3,(H2,29,36)(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.5	-50.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50106537 (4-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-2,3...) Show SMILES CNC(=O)C12CC1C(C(O)C2O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C20H20ClIN6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(21)27-17(12)28)24-7-9-3-2-4-10(22)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells				J Med Chem 44: 4125-36 (2001) BindingDB Entry DOI: 10.7270/Q2Z60PSZ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196899 (US9212192, 62) Show SMILES COc1cc(ccc1Nc1nc(Cc2cccc(Cl)c2Cl)n2cnnc2c1C(N)=O)C1CCNCC1 Show InChI InChI=1S/C25H25Cl2N7O2/c1-36-19-11-15(14-7-9-29-10-8-14)5-6-18(19)31-24-21(23(28)35)25-33-30-13-34(25)20(32-24)12-16-3-2-4-17(26)22(16)27/h2-6,11,13-14,29,31H,7-10,12H2,1H3,(H2,28,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	-49.7	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50137389 (((R)-3-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...) Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1 Show InChI InChI=1S/C35H46N4O3/c1-27(2)24-33(38-35(41)42-26-29-14-8-4-9-15-29)34(40)37-31(17-16-28-12-6-3-7-13-28)25-36-30-18-20-32(21-19-30)39-22-10-5-11-23-39/h3-4,6-9,12-15,18-21,27,31,33,36H,5,10-11,16-17,22-26H2,1-2H3,(H,37,40)(H,38,41)/t31-,33+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human cathepsin L				Bioorg Med Chem Lett 14: 87-90 (2003) BindingDB Entry DOI: 10.7270/Q2930SKK
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196892 (US9212192, 55) Show SMILES CCc1nnc2c(C(N)=O)c(Nc3ccc(cc3Cl)C3CCNCC3)nc(Cc3ccccc3Cl)n12 Show InChI InChI=1S/C26H27Cl2N7O/c1-2-21-33-34-26-23(24(29)36)25(32-22(35(21)26)14-17-5-3-4-6-18(17)27)31-20-8-7-16(13-19(20)28)15-9-11-30-12-10-15/h3-8,13,15,30-31H,2,9-12,14H2,1H3,(H2,29,36)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	-49.7	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50137395 (CHEMBL170242 | {(S)-1-[(S)-1-Benzyl-2-(4-morpholin...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(cc1)N1CCOCC1)Cc1ccccc1 Show InChI InChI=1S/C33H42N4O4/c1-25(2)21-31(36-33(39)41-24-27-11-7-4-8-12-27)32(38)35-29(22-26-9-5-3-6-10-26)23-34-28-13-15-30(16-14-28)37-17-19-40-20-18-37/h3-16,25,29,31,34H,17-24H2,1-2H3,(H,35,38)(H,36,39)/t29-,31-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human cathepsin L				Bioorg Med Chem Lett 14: 87-90 (2003) BindingDB Entry DOI: 10.7270/Q2930SKK
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196856 (US9212192, 19) Show SMILES COc1cc(ccc1Nc1nc(Cc2ccccc2Cl)n2ccnc2c1C(N)=O)N1CCNCC1 Show InChI InChI=1S/C25H26ClN7O2/c1-35-20-15-17(32-11-8-28-9-12-32)6-7-19(20)30-24-22(23(27)34)25-29-10-13-33(25)21(31-24)14-16-4-2-3-5-18(16)26/h2-7,10,13,15,28,30H,8-9,11-12,14H2,1H3,(H2,27,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	-49.7	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196876 (US9212192, 39) Show SMILES COc1cc(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c2c1C(N)=O)C(=O)N1CCNCC1 Show InChI InChI=1S/C26H25Cl2N7O3/c1-38-20-11-14(26(37)35-9-7-30-8-10-35)5-6-18(20)33-25-21(24(29)36)23-22(31-13-32-23)19(34-25)12-15-16(27)3-2-4-17(15)28/h2-6,11,13,30H,7-10,12H2,1H3,(H2,29,36)(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	-49.7	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196884 (US9212192, 47) Show SMILES COc1cc(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c2c1C(N)=O)N1CCN2CCCC2C1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	-49.7	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50137393 (CHEMBL353725 | {(S)-1-[(S)-1-Benzyl-2-(4-piperidin...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(cc1)N1CCCCC1)Cc1ccccc1 Show InChI InChI=1S/C34H44N4O3/c1-26(2)22-32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(23-27-12-6-3-7-13-27)24-35-29-16-18-31(19-17-29)38-20-10-5-11-21-38/h3-4,6-9,12-19,26,30,32,35H,5,10-11,20-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human cathepsin L				Bioorg Med Chem Lett 14: 87-90 (2003) BindingDB Entry DOI: 10.7270/Q2930SKK
					More data for this Ligand-Target Pair

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