Compile Data Set for Download or QSAR

Found 204 hits with Last Name = 'charnley' and Initial = 'ak'   

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
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM724 ((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...) Show SMILES [H][C@](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)(Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...				J Med Chem 46: 1831-44 (2003) Article DOI: 10.1021/jm0204587 BindingDB Entry DOI: 10.7270/Q2GQ6VZC
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM723 (CHEMBL277908 | Pyrrolinone inhibitor 4 | tert-buty...) Show SMILES [H][C@](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)(Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C33H40N2O5/c1-33(2,3)40-32(39)34-27(19-23-14-8-5-9-15-23)28(36)21-25(18-22-12-6-4-7-13-22)31(38)35-30-26-17-11-10-16-24(26)20-29(30)37/h4-17,25,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t25-,27+,28+,29-,30?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...				J Med Chem 46: 1831-44 (2003) Article DOI: 10.1021/jm0204587 BindingDB Entry DOI: 10.7270/Q2GQ6VZC
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.360	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...				Bioorg Med Chem Lett 16: 859-63 (2006) Article DOI: 10.1016/j.bmcl.2005.11.011 BindingDB Entry DOI: 10.7270/Q29K48FX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	0.360	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...				J Med Chem 46: 1831-44 (2003) Article DOI: 10.1021/jm0204587 BindingDB Entry DOI: 10.7270/Q2GQ6VZC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM8530 ((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-4-[(3aR,8aS)-2...) Show SMILES O[C@@H](C[C@]1(Cc2ccccc2)N=CC(C2[C@@H]3OC(=O)N[C@@H]3c3ccccc23)C1=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r,c:12| Show InChI InChI=1S/C36H37N3O7/c40-29(28(17-22-9-3-1-4-10-22)38-34(42)45-24-15-16-44-21-24)19-36(18-23-11-5-2-6-12-23)33(41)27(20-37-36)30-25-13-7-8-14-26(25)31-32(30)46-35(43)39-31/h1-14,20,24,27-32,40H,15-19,21H2,(H,38,42)(H,39,43)/t24-,27?,28-,29-,30?,31+,32-,36-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.440	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...				Bioorg Med Chem Lett 16: 859-63 (2006) Article DOI: 10.1016/j.bmcl.2005.11.011 BindingDB Entry DOI: 10.7270/Q29K48FX
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM751 (CHEMBL289195 | Hydroxyethylene dipeptide isostere ...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...				J Med Chem 46: 1831-44 (2003) Article DOI: 10.1021/jm0204587 BindingDB Entry DOI: 10.7270/Q2GQ6VZC
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM721 ((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2...) Show SMILES CC(C)C[C@]1(N=CC([C@@H](Cc2ccccc2)C(N)=O)C1=O)C1C=N[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)(Cc2ccccc2)C1=O |r,c:5,24| Show InChI InChI=1S/C43H50N4O7/c1-28(2)22-43(38(49)34(25-46-43)33(40(44)51)20-29-12-6-3-7-13-29)35-26-45-42(39(35)50,23-31-16-10-5-11-17-31)24-37(48)36(21-30-14-8-4-9-15-30)47-41(52)54-32-18-19-53-27-32/h3-17,25-26,28,32-37,48H,18-24,27H2,1-2H3,(H2,44,51)(H,47,52)/t32-,33+,34?,35?,36-,37-,42-,43-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...				J Med Chem 46: 1831-44 (2003) Article DOI: 10.1021/jm0204587 BindingDB Entry DOI: 10.7270/Q2GQ6VZC
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50467984 (CHEMBL4293287) Show SMILES COc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C Show InChI InChI=1S/C19H24N4O3S/c1-11-12(2)22-23-18(11)21-14-7-8-20-15-10-16(26-6)17(9-13(14)15)27(24,25)19(3,4)5/h7-10H,1-6H3,(H2,20,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...				ACS Med Chem Lett 9: 1039-1044 (2018) Article DOI: 10.1021/acsmedchemlett.8b00344 BindingDB Entry DOI: 10.7270/Q25D8VJV
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50467989 (CHEMBL4282034) Show SMILES CCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C Show InChI InChI=1S/C20H26N4O3S/c1-7-27-17-11-16-14(10-18(17)28(25,26)20(4,5)6)15(8-9-21-16)22-19-12(2)13(3)23-24-19/h8-11H,7H2,1-6H3,(H2,21,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...				ACS Med Chem Lett 9: 1039-1044 (2018) Article DOI: 10.1021/acsmedchemlett.8b00344 BindingDB Entry DOI: 10.7270/Q25D8VJV
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM727 ((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2...) Show SMILES NC(=O)O[C@@H]1Cc2ccccc2C1C1C=N[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)(Cc2ccccc2)C1=O |r,c:16| Show InChI InChI=1S/C36H39N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,21,26,28-32,40H,15-20,22H2,(H2,37,42)(H,39,43)/t26-,28?,29-,30-,31+,32?,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...				J Med Chem 46: 1831-44 (2003) Article DOI: 10.1021/jm0204587 BindingDB Entry DOI: 10.7270/Q2GQ6VZC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM726 ((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2...) Show SMILES O[C@@H](C[C@]1(Cc2ccccc2)N=CC(C2[C@H](O)Cc3ccccc23)C1=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r,c:12| Show InChI InChI=1S/C35H38N2O6/c38-30-18-25-13-7-8-14-27(25)32(30)28-21-36-35(33(28)40,19-24-11-5-2-6-12-24)20-31(39)29(17-23-9-3-1-4-10-23)37-34(41)43-26-15-16-42-22-26/h1-14,21,26,28-32,38-39H,15-20,22H2,(H,37,41)/t26-,28?,29-,30+,31-,32?,35-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...				J Med Chem 46: 1831-44 (2003) Article DOI: 10.1021/jm0204587 BindingDB Entry DOI: 10.7270/Q2GQ6VZC
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Rattus norvegicus)	BDBM50516677 (CHEMBL4514780) Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of fluorescent-labelled ligand binding to rat RIP2K preincubated for 10 mins followed by fluorescent-labelled ligand addition and measured...				J Med Chem 62: 6482-6494 (2019) Article DOI: 10.1021/acs.jmedchem.9b00575 BindingDB Entry DOI: 10.7270/Q2WS8XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50516677 (CHEMBL4514780) Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length FLAG/His-tagged RIP2 measured after 2 hrs by ADP-Glo luminescence assay				J Med Chem 62: 6482-6494 (2019) Article DOI: 10.1021/acs.jmedchem.9b00575 BindingDB Entry DOI: 10.7270/Q2WS8XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 2 (Rattus norvegicus)	BDBM50184765 (CHEMBL3823499) Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 Show InChI InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of rat RIPK2 preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 m...				J Med Chem 59: 4867-80 (2016) Article DOI: 10.1021/acs.jmedchem.6b00211 BindingDB Entry DOI: 10.7270/Q2G162SQ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM727 ((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2...) Show SMILES NC(=O)O[C@@H]1Cc2ccccc2C1C1C=N[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)(Cc2ccccc2)C1=O |r,c:16| Show InChI InChI=1S/C36H39N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,21,26,28-32,40H,15-20,22H2,(H2,37,42)(H,39,43)/t26-,28?,29-,30-,31+,32?,36-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...				Bioorg Med Chem Lett 16: 859-63 (2006) Article DOI: 10.1016/j.bmcl.2005.11.011 BindingDB Entry DOI: 10.7270/Q29K48FX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM726 ((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2...) Show SMILES O[C@@H](C[C@]1(Cc2ccccc2)N=CC(C2[C@H](O)Cc3ccccc23)C1=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r,c:12| Show InChI InChI=1S/C35H38N2O6/c38-30-18-25-13-7-8-14-27(25)32(30)28-21-36-35(33(28)40,19-24-11-5-2-6-12-24)20-31(39)29(17-23-9-3-1-4-10-23)37-34(41)43-26-15-16-42-22-26/h1-14,21,26,28-32,38-39H,15-20,22H2,(H,37,41)/t26-,28?,29-,30+,31-,32?,35-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...				Bioorg Med Chem Lett 16: 859-63 (2006) Article DOI: 10.1016/j.bmcl.2005.11.011 BindingDB Entry DOI: 10.7270/Q29K48FX
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM8529 ((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(3...) Show SMILES NC(=O)C[C@H]1CC(C2C=N[C@](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CCOC3)(Cc3ccccc3)C2=O)c2ccccc12 |r,c:8| Show InChI InChI=1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30-33,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30?,31?,32+,33+,37+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...				Bioorg Med Chem Lett 16: 859-63 (2006) Article DOI: 10.1016/j.bmcl.2005.11.011 BindingDB Entry DOI: 10.7270/Q29K48FX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM8533 (monopyrrolinone-based inhibitor (-)-20 | monopyrro...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2[C@@H]3OC(=O)N[C@@H]3c3ccccc23)C1=O |r,c:29| Show InChI InChI=1S/C36H39N3O6/c1-35(2,3)45-34(43)38-27(18-22-12-6-4-7-13-22)28(40)20-36(19-23-14-8-5-9-15-23)32(41)26(21-37-36)29-24-16-10-11-17-25(24)30-31(29)44-33(42)39-30/h4-17,21,26-31,40H,18-20H2,1-3H3,(H,38,43)(H,39,42)/t26?,27-,28-,29?,30+,31-,36-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...				Bioorg Med Chem Lett 16: 859-63 (2006) Article DOI: 10.1016/j.bmcl.2005.11.011 BindingDB Entry DOI: 10.7270/Q29K48FX
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50467980 (CHEMBL4292228) Show SMILES COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C Show InChI InChI=1S/C21H28N4O4S/c1-13-14(2)24-25-20(13)23-16-7-8-22-17-12-18(29-10-9-28-6)19(11-15(16)17)30(26,27)21(3,4)5/h7-8,11-12H,9-10H2,1-6H3,(H2,22,23,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...				ACS Med Chem Lett 9: 1039-1044 (2018) Article DOI: 10.1021/acsmedchemlett.8b00344 BindingDB Entry DOI: 10.7270/Q25D8VJV
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50467979 (CHEMBL4285837) Show SMILES CCc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C Show InChI InChI=1S/C20H26N4O2S/c1-7-14-10-17-15(11-18(14)27(25,26)20(4,5)6)16(8-9-21-17)22-19-12(2)13(3)23-24-19/h8-11H,7H2,1-6H3,(H2,21,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...				ACS Med Chem Lett 9: 1039-1044 (2018) Article DOI: 10.1021/acsmedchemlett.8b00344 BindingDB Entry DOI: 10.7270/Q25D8VJV
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50467986 (CHEMBL4289904) Show SMILES Cc1[nH]nc(Nc2ccnc3cc(OCCO)c(cc23)S(=O)(=O)C(C)(C)C)c1C Show InChI InChI=1S/C20H26N4O4S/c1-12-13(2)23-24-19(12)22-15-6-7-21-16-11-17(28-9-8-25)18(10-14(15)16)29(26,27)20(3,4)5/h6-7,10-11,25H,8-9H2,1-5H3,(H2,21,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...				ACS Med Chem Lett 9: 1039-1044 (2018) Article DOI: 10.1021/acsmedchemlett.8b00344 BindingDB Entry DOI: 10.7270/Q25D8VJV
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM25198 (3-[(6-methanesulfonylquinolin-4-yl)amino]-4-methyl...) Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)S(C)(=O)=O Show InChI InChI=1S/C17H16N2O3S/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(10-14(15)16)23(2,21)22/h3-10,20H,1-2H3,(H,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...				J Med Chem 59: 4867-80 (2016) Article DOI: 10.1021/acs.jmedchem.6b00211 BindingDB Entry DOI: 10.7270/Q2G162SQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM25198 (3-[(6-methanesulfonylquinolin-4-yl)amino]-4-methyl...) Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)S(C)(=O)=O Show InChI InChI=1S/C17H16N2O3S/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(10-14(15)16)23(2,21)22/h3-10,20H,1-2H3,(H,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...				J Med Chem 59: 4867-80 (2016) Article DOI: 10.1021/acs.jmedchem.6b00211 BindingDB Entry DOI: 10.7270/Q2G162SQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nucleotide-binding oligomerization domain-containing protein 2 (Homo sapiens (Human))	BDBM50516677 (CHEMBL4514780) Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced IL8 production measured after 22 hrs by HTRF fluorescence ass...				J Med Chem 62: 6482-6494 (2019) Article DOI: 10.1021/acs.jmedchem.9b00575 BindingDB Entry DOI: 10.7270/Q2WS8XKF
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50516676 (CHEMBL4473105) Show SMILES COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C Show InChI InChI=1S/C20H20N4O3S2/c1-20(2,3)29(25,26)18-8-13-14(9-16(18)27-4)21-10-22-19(13)24-12-5-6-17-15(7-12)23-11-28-17/h5-11H,1-4H3,(H,21,22,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of fluorescent-labelled ligand binding to human RIP2K preincubated for 10 mins followed by fluorescent-labelled ligand addition and measur...				J Med Chem 62: 6482-6494 (2019) Article DOI: 10.1021/acs.jmedchem.9b00575 BindingDB Entry DOI: 10.7270/Q2WS8XKF
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50184765 (CHEMBL3823499) Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 Show InChI InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...				ACS Med Chem Lett 9: 1039-1044 (2018) Article DOI: 10.1021/acsmedchemlett.8b00344 BindingDB Entry DOI: 10.7270/Q25D8VJV
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50467980 (CHEMBL4292228) Show SMILES COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C Show InChI InChI=1S/C21H28N4O4S/c1-13-14(2)24-25-20(13)23-16-7-8-22-17-12-18(29-10-9-28-6)19(11-15(16)17)30(26,27)21(3,4)5/h7-8,11-12H,9-10H2,1-6H3,(H2,22,23,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...				ACS Med Chem Lett 9: 1039-1044 (2018) Article DOI: 10.1021/acsmedchemlett.8b00344 BindingDB Entry DOI: 10.7270/Q25D8VJV
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50516677 (CHEMBL4514780) Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of fluorescent-labelled ligand binding to human RIP2K preincubated for 10 mins followed by fluorescent-labelled ligand addition and measur...				J Med Chem 62: 6482-6494 (2019) Article DOI: 10.1021/acs.jmedchem.9b00575 BindingDB Entry DOI: 10.7270/Q2WS8XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50184765 (CHEMBL3823499) Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 Show InChI InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...				J Med Chem 59: 4867-80 (2016) Article DOI: 10.1021/acs.jmedchem.6b00211 BindingDB Entry DOI: 10.7270/Q2G162SQ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM728 ((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-3-oxo...) Show SMILES O[C@@H](C[C@]1(Cc2ccccc2)N=CC(C2CNC(=O)c3ccccc23)C1=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r,c:12| Show InChI InChI=1S/C35H37N3O6/c39-31(30(17-23-9-3-1-4-10-23)38-34(42)44-25-15-16-43-22-25)19-35(18-24-11-5-2-6-12-24)32(40)29(21-37-35)28-20-36-33(41)27-14-8-7-13-26(27)28/h1-14,21,25,28-31,39H,15-20,22H2,(H,36,41)(H,38,42)/t25-,28?,29?,30-,31-,35-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...				J Med Chem 46: 1831-44 (2003) Article DOI: 10.1021/jm0204587 BindingDB Entry DOI: 10.7270/Q2GQ6VZC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM728 ((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-3-oxo...) Show SMILES O[C@@H](C[C@]1(Cc2ccccc2)N=CC(C2CNC(=O)c3ccccc23)C1=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r,c:12| Show InChI InChI=1S/C35H37N3O6/c39-31(30(17-23-9-3-1-4-10-23)38-34(42)44-25-15-16-43-22-25)19-35(18-24-11-5-2-6-12-24)32(40)29(21-37-35)28-20-36-33(41)27-14-8-7-13-26(27)28/h1-14,21,25,28-31,39H,15-20,22H2,(H,36,41)(H,38,42)/t25-,28?,29?,30-,31-,35-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...				Bioorg Med Chem Lett 16: 859-63 (2006) Article DOI: 10.1016/j.bmcl.2005.11.011 BindingDB Entry DOI: 10.7270/Q29K48FX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50467988 (CHEMBL4285462) Show SMILES Cc1[nH]nc(Nc2ccnc3ccc(cc23)S(=O)(=O)C(C)(C)C)c1C Show InChI InChI=1S/C18H22N4O2S/c1-11-12(2)21-22-17(11)20-16-8-9-19-15-7-6-13(10-14(15)16)25(23,24)18(3,4)5/h6-10H,1-5H3,(H2,19,20,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...				ACS Med Chem Lett 9: 1039-1044 (2018) Article DOI: 10.1021/acsmedchemlett.8b00344 BindingDB Entry DOI: 10.7270/Q25D8VJV
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50184479 (CHEMBL3822791) Show SMILES CS(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 Show InChI InChI=1S/C17H13N3O2S2/c1-24(21,22)12-3-4-14-13(9-12)15(6-7-18-14)20-11-2-5-17-16(8-11)19-10-23-17/h2-10H,1H3,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...				J Med Chem 59: 4867-80 (2016) Article DOI: 10.1021/acs.jmedchem.6b00211 BindingDB Entry DOI: 10.7270/Q2G162SQ
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50128684 (CHEMBL3628627) Show SMILES CS(=O)(=O)c1cccc(Nc2nccc(n2)-c2sc(nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)N2CCOCC2)c1 Show InChI InChI=1S/C30H26F2N6O5S3/c1-45(39,40)22-8-3-6-20(18-22)34-29-33-12-11-25(35-29)27-26(36-30(44-27)38-13-15-43-16-14-38)19-5-2-7-21(17-19)37-46(41,42)28-23(31)9-4-10-24(28)32/h2-12,17-18,37H,13-16H2,1H3,(H,33,34,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells assessed as reduction in autophosphorylation pre-incubated for 30 mi...				Bioorg Med Chem 23: 7000-6 (2015) Article DOI: 10.1016/j.bmc.2015.09.038 BindingDB Entry DOI: 10.7270/Q26D5VTM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50467982 (CHEMBL4281602) Show SMILES Cc1[nH]nc(Nc2ccnc3cc(OC(F)(F)F)c(cc23)S(=O)(=O)C(C)(C)C)c1C Show InChI InChI=1S/C19H21F3N4O3S/c1-10-11(2)25-26-17(10)24-13-6-7-23-14-9-15(29-19(20,21)22)16(8-12(13)14)30(27,28)18(3,4)5/h6-9H,1-5H3,(H2,23,24,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...				ACS Med Chem Lett 9: 1039-1044 (2018) Article DOI: 10.1021/acsmedchemlett.8b00344 BindingDB Entry DOI: 10.7270/Q25D8VJV
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50128684 (CHEMBL3628627) Show SMILES CS(=O)(=O)c1cccc(Nc2nccc(n2)-c2sc(nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)N2CCOCC2)c1 Show InChI InChI=1S/C30H26F2N6O5S3/c1-45(39,40)22-8-3-6-20(18-22)34-29-33-12-11-25(35-29)27-26(36-30(44-27)38-13-15-43-16-14-38)19-5-2-7-21(17-19)37-46(41,42)28-23(31)9-4-10-24(28)32/h2-12,17-18,37H,13-16H2,1H3,(H,33,34,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells by fluorescent polarization assay				Bioorg Med Chem 23: 7000-6 (2015) Article DOI: 10.1016/j.bmc.2015.09.038 BindingDB Entry DOI: 10.7270/Q26D5VTM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50184727 (CHEMBL3822938) Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)C(F)(F)F Show InChI InChI=1S/C17H13F3N2O/c1-10-2-4-12(23)9-16(10)22-15-6-7-21-14-5-3-11(8-13(14)15)17(18,19)20/h2-9,23H,1H3,(H,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...				J Med Chem 59: 4867-80 (2016) Article DOI: 10.1021/acs.jmedchem.6b00211 BindingDB Entry DOI: 10.7270/Q2G162SQ
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50045333 (CHEBI:90705 | SB-203580) Show SMILES C[S+]([O-])c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells assessed as reduction in autophosphorylation pre-incubated for 30 mi...				Bioorg Med Chem 23: 7000-6 (2015) Article DOI: 10.1016/j.bmc.2015.09.038 BindingDB Entry DOI: 10.7270/Q26D5VTM
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50184764 (CHEMBL3822577) Show SMILES CC(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 Show InChI InChI=1S/C19H17FN4O2S/c1-11(2)27(25,26)13-4-6-16-14(10-13)17(7-8-21-16)22-19-15-9-12(20)3-5-18(15)23-24-19/h3-11H,1-2H3,(H2,21,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...				J Med Chem 59: 4867-80 (2016) Article DOI: 10.1021/acs.jmedchem.6b00211 BindingDB Entry DOI: 10.7270/Q2G162SQ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM720 (Pyrrolinone deriv. 1 | Pyrrolinone inhibitor 1 | t...) Show SMILES CC(C)C[C@]1(N=CC([C@@H](Cc2ccccc2)C(N)=O)C1=O)C1C=N[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)(Cc2ccccc2)C1=O |r,c:5,24| Show InChI InChI=1S/C43H52N4O6/c1-28(2)23-43(37(49)33(26-46-43)32(39(44)51)21-29-15-9-6-10-16-29)34-27-45-42(38(34)50,24-31-19-13-8-14-20-31)25-36(48)35(22-30-17-11-7-12-18-30)47-40(52)53-41(3,4)5/h6-20,26-28,32-36,48H,21-25H2,1-5H3,(H2,44,51)(H,47,52)/t32-,33?,34?,35+,36+,42+,43+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...				J Med Chem 46: 1831-44 (2003) Article DOI: 10.1021/jm0204587 BindingDB Entry DOI: 10.7270/Q2GQ6VZC
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM25195 (4-methyl-3-{[6-(pyridin-3-yl)quinolin-4-yl]amino}p...) Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)-c1cccnc1 Show InChI InChI=1S/C21H17N3O/c1-14-4-6-17(25)12-21(14)24-20-8-10-23-19-7-5-15(11-18(19)20)16-3-2-9-22-13-16/h2-13,25H,1H3,(H,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...				J Med Chem 59: 4867-80 (2016) Article DOI: 10.1021/acs.jmedchem.6b00211 BindingDB Entry DOI: 10.7270/Q2G162SQ
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50467984 (CHEMBL4293287) Show SMILES COc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C Show InChI InChI=1S/C19H24N4O3S/c1-11-12(2)22-23-18(11)21-14-7-8-20-15-10-16(26-6)17(9-13(14)15)27(24,25)19(3,4)5/h7-10H,1-6H3,(H2,20,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...				ACS Med Chem Lett 9: 1039-1044 (2018) Article DOI: 10.1021/acsmedchemlett.8b00344 BindingDB Entry DOI: 10.7270/Q25D8VJV
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM725 (Boc-Monopyrrolinone Inhibitor | Pyrrolinone deriv....) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2[C@H](O)Cc3ccccc23)C1=O |r,c:29| Show InChI InChI=1S/C35H40N2O5/c1-34(2,3)42-33(41)37-28(18-23-12-6-4-7-13-23)30(39)21-35(20-24-14-8-5-9-15-24)32(40)27(22-36-35)31-26-17-11-10-16-25(26)19-29(31)38/h4-17,22,27-31,38-39H,18-21H2,1-3H3,(H,37,41)/t27?,28-,29+,30-,31?,35-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11.9	n/a	n/a	n/a	n/a	5.5	30
University of Pennsylvania					Assay Description All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...				J Med Chem 46: 1831-44 (2003) Article DOI: 10.1021/jm0204587 BindingDB Entry DOI: 10.7270/Q2GQ6VZC
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50128687 (CHEMBL3628628) Show SMILES COCCNC(=O)c1ccc2n(CCOC)c(nc2c1)-c1cnc([nH]1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C23H24ClN5O3/c1-31-11-9-25-23(30)16-5-8-20-18(13-16)28-22(29(20)10-12-32-2)19-14-26-21(27-19)15-3-6-17(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,25,30)(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells assessed as reduction in autophosphorylation pre-incubated for 30 mi...				Bioorg Med Chem 23: 7000-6 (2015) Article DOI: 10.1016/j.bmc.2015.09.038 BindingDB Entry DOI: 10.7270/Q26D5VTM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nucleotide-binding oligomerization domain-containing protein 2 (Homo sapiens (Human))	BDBM50516677 (CHEMBL4514780) Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of NOD2 in human monocytes assessed as reduction in MDP-induced TNFalpha production preincubated for 30 mins followed by MDP-stimulation a...				J Med Chem 62: 6482-6494 (2019) Article DOI: 10.1021/acs.jmedchem.9b00575 BindingDB Entry DOI: 10.7270/Q2WS8XKF
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Rattus norvegicus)	BDBM50467984 (CHEMBL4293287) Show SMILES COc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C Show InChI InChI=1S/C19H24N4O3S/c1-11-12(2)22-23-18(11)21-14-7-8-20-15-10-16(26-6)17(9-13(14)15)27(24,25)19(3,4)5/h7-10H,1-6H3,(H2,20,21,22,23)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of RIPK2 in rat whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measure...				ACS Med Chem Lett 9: 1039-1044 (2018) Article DOI: 10.1021/acsmedchemlett.8b00344 BindingDB Entry DOI: 10.7270/Q25D8VJV
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50467986 (CHEMBL4289904) Show SMILES Cc1[nH]nc(Nc2ccnc3cc(OCCO)c(cc23)S(=O)(=O)C(C)(C)C)c1C Show InChI InChI=1S/C20H26N4O4S/c1-12-13(2)23-24-19(12)22-15-6-7-21-16-11-17(28-9-8-25)18(10-14(15)16)29(26,27)20(3,4)5/h6-7,10-11,25H,8-9H2,1-5H3,(H2,21,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...				ACS Med Chem Lett 9: 1039-1044 (2018) Article DOI: 10.1021/acsmedchemlett.8b00344 BindingDB Entry DOI: 10.7270/Q25D8VJV
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 3 (Homo sapiens (Human))	BDBM50184765 (CHEMBL3823499) Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 Show InChI InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of RIPK3 (unknown origin) preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measur...				J Med Chem 59: 4867-80 (2016) Article DOI: 10.1021/acs.jmedchem.6b00211 BindingDB Entry DOI: 10.7270/Q2G162SQ
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50184765 (CHEMBL3823499) Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 Show InChI InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of RIP2K in MDP-stimulated HEK-293 cells over-expressing NOD2 assessed as IL8 secretion				J Med Chem 59: 4867-80 (2016) Article DOI: 10.1021/acs.jmedchem.6b00211 BindingDB Entry DOI: 10.7270/Q2G162SQ
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM25198 (3-[(6-methanesulfonylquinolin-4-yl)amino]-4-methyl...) Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)S(C)(=O)=O Show InChI InChI=1S/C17H16N2O3S/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(10-14(15)16)23(2,21)22/h3-10,20H,1-2H3,(H,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of RIP2K in MDP-stimulated HEK-293 cells over-expressing NOD2 assessed as IL8 secretion				J Med Chem 59: 4867-80 (2016) Article DOI: 10.1021/acs.jmedchem.6b00211 BindingDB Entry DOI: 10.7270/Q2G162SQ
					More data for this Ligand-Target Pair				3D Structure (crystal)

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