Compile Data Set for Download or QSAR

Found 754 hits with Last Name = 'wu' and Initial = 'jc'   

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
Caspase-3 (Homo sapiens (Human))	BDBM50133876 ((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...) Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1cccc2ccccc12 Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-16-8-12-22-10-4-6-14-24(22)28)32(39)33-25(17-30(37)38)26(35)18-40-27-15-7-11-21-9-3-5-13-23(21)27/h3-16,20,25,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t25-,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound was tested against caspase-3 (Csp-3)				Bioorg Med Chem Lett 13: 3623-6 (2003) BindingDB Entry DOI: 10.7270/Q21835WJ
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50133876 ((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...) Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1cccc2ccccc12 Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-16-8-12-22-10-4-6-14-24(22)28)32(39)33-25(17-30(37)38)26(35)18-40-27-15-7-11-21-9-3-5-13-23(21)27/h3-16,20,25,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t25-,31-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)				Bioorg Med Chem Lett 13: 3623-6 (2003) BindingDB Entry DOI: 10.7270/Q21835WJ
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50133889 ((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...) Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc2ccccc2c1 Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-13-7-11-22-9-5-6-12-25(22)28)32(39)33-26(17-30(37)38)27(35)18-40-24-15-14-21-8-3-4-10-23(21)16-24/h3-16,20,26,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t26-,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound was tested against caspase-3 (Csp-3)				Bioorg Med Chem Lett 13: 3623-6 (2003) BindingDB Entry DOI: 10.7270/Q21835WJ
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50133879 ((S)-5-(Biphenyl-4-yloxy)-3-{(S)-3-methyl-2-[2-(nap...) Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C34H34N2O7/c1-22(2)33(36-31(38)21-43-30-14-8-12-25-11-6-7-13-27(25)30)34(41)35-28(19-32(39)40)29(37)20-42-26-17-15-24(16-18-26)23-9-4-3-5-10-23/h3-18,22,28,33H,19-21H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/t28-,33-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound was tested against caspase-3 (Csp-3)				Bioorg Med Chem Lett 13: 3623-6 (2003) BindingDB Entry DOI: 10.7270/Q21835WJ
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50133879 ((S)-5-(Biphenyl-4-yloxy)-3-{(S)-3-methyl-2-[2-(nap...) Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C34H34N2O7/c1-22(2)33(36-31(38)21-43-30-14-8-12-25-11-6-7-13-27(25)30)34(41)35-28(19-32(39)40)29(37)20-42-26-17-15-24(16-18-26)23-9-4-3-5-10-23/h3-18,22,28,33H,19-21H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/t28-,33-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.68E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)				Bioorg Med Chem Lett 13: 3623-6 (2003) BindingDB Entry DOI: 10.7270/Q21835WJ
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50133889 ((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...) Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc2ccccc2c1 Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-13-7-11-22-9-5-6-12-25(22)28)32(39)33-26(17-30(37)38)27(35)18-40-24-15-14-21-8-3-4-10-23(21)16-24/h3-16,20,26,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t26-,31-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.17E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)				Bioorg Med Chem Lett 13: 3623-6 (2003) BindingDB Entry DOI: 10.7270/Q21835WJ
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50532101 (CHEMBL4439408) Show SMILES Oc1ccc2C3=C(CCOc2c1)c1cc(O)ccc1OC3c1ccc(OCCN2CC(CF)C2)cc1 |c:5| Show InChI InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-23(25-13-20(32)4-8-26(25)36-29)9-11-35-27-14-21(33)3-7-24(27)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0240	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...				Bioorg Med Chem Lett 29: 905-911 (2019) Article DOI: 10.1016/j.bmcl.2019.01.036 BindingDB Entry DOI: 10.7270/Q2Q52T3W
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50532101 (CHEMBL4439408) Show SMILES Oc1ccc2C3=C(CCOc2c1)c1cc(O)ccc1OC3c1ccc(OCCN2CC(CF)C2)cc1 |c:5| Show InChI InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-23(25-13-20(32)4-8-26(25)36-29)9-11-35-27-14-21(33)3-7-24(27)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0240	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...				Bioorg Med Chem Lett 29: 905-911 (2019) Article DOI: 10.1016/j.bmcl.2019.01.036 BindingDB Entry DOI: 10.7270/Q2Q52T3W
					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM50206900 (CHEMBL3895181) Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](OCC=C)[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)Nc1cccnc1C |r| Show InChI InChI=1S/C31H36N2O3/c1-5-14-31(35)15-13-25-24-12-9-21-18-22(29(34)33-26-8-7-16-32-20(26)3)10-11-23(21)28(24)27(36-17-6-2)19-30(25,31)4/h6-8,10-11,16,18,24-25,27-28,35H,2,9,12-13,15,17,19H2,1,3-4H3,(H,33,34)/t24-,25-,27-,28+,30-,31-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein mediated-transcriptional activity by MMTV-promoter driven luciferase...				Bioorg Med Chem Lett 27: 347-353 (2017) Article DOI: 10.1016/j.bmcl.2016.11.007 BindingDB Entry DOI: 10.7270/Q24B339Q
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES CC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |r,t:1| Show InChI InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...				Bioorg Med Chem Lett 29: 905-911 (2019) Article DOI: 10.1016/j.bmcl.2019.01.036 BindingDB Entry DOI: 10.7270/Q2Q52T3W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50532103 (CHEMBL4464224) Show SMILES Oc1ccc2C3=C(C(Oc2c1)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(O)cc1OCC3 |c:5| Show InChI InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.0450	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...				Bioorg Med Chem Lett 29: 905-911 (2019) Article DOI: 10.1016/j.bmcl.2019.01.036 BindingDB Entry DOI: 10.7270/Q2Q52T3W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50532105 (CHEMBL4449709) Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2cc(O)ccc2C2=C1c1ccc(O)cc1OCC2)N1CC[C@@H](CF)C1 |r,c:21| Show InChI InChI=1S/C31H32FNO5/c1-19(33-12-10-20(16-32)17-33)18-37-24-6-2-21(3-7-24)31-30-26(25-8-4-23(35)15-29(25)38-31)11-13-36-28-14-22(34)5-9-27(28)30/h2-9,14-15,19-20,31,34-35H,10-13,16-18H2,1H3/t19-,20-,31?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0510	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...				Bioorg Med Chem Lett 29: 905-911 (2019) Article DOI: 10.1016/j.bmcl.2019.01.036 BindingDB Entry DOI: 10.7270/Q2Q52T3W
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50532102 (CHEMBL4437985) Show SMILES Oc1ccc2C3=C([C@@H](Oc2c1)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(O)cc1OCC3 |r,c:5| Show InChI InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2/t29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.0550	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...				Bioorg Med Chem Lett 29: 905-911 (2019) Article DOI: 10.1016/j.bmcl.2019.01.036 BindingDB Entry DOI: 10.7270/Q2Q52T3W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50532098 (CHEMBL4464058) Show SMILES Oc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(O)cc1OCC3 |r,c:5| Show InChI InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2/t29-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.0590	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...				Bioorg Med Chem Lett 29: 905-911 (2019) Article DOI: 10.1016/j.bmcl.2019.01.036 BindingDB Entry DOI: 10.7270/Q2Q52T3W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glucocorticoid receptor (Homo sapiens (Human))	BDBM50206950 (CHEMBL3933702) Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](OCc1ccc(Cl)cc1)[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)Nc1cccnc1C |r| Show InChI InChI=1S/C35H37ClN2O3/c1-4-16-35(40)17-15-29-28-14-9-24-19-25(33(39)38-30-6-5-18-37-22(30)2)10-13-27(24)32(28)31(20-34(29,35)3)41-21-23-7-11-26(36)12-8-23/h5-8,10-13,18-19,28-29,31-32,40H,9,14-15,17,20-21H2,1-3H3,(H,38,39)/t28-,29-,31-,32+,34-,35-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein mediated-transcriptional activity by MMTV-promoter driven luciferase...				Bioorg Med Chem Lett 27: 347-353 (2017) Article DOI: 10.1016/j.bmcl.2016.11.007 BindingDB Entry DOI: 10.7270/Q24B339Q
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50532106 (CHEMBL4539802) Show SMILES Oc1ccc2C3=C(C(Oc2c1)c1ccc(OCCN2CC[C@@H](CF)C2)cc1)c1ccc(O)cc1OCC3 |r,c:5| Show InChI InChI=1S/C30H30FNO5/c31-17-19-9-11-32(18-19)12-14-35-23-5-1-20(2-6-23)30-29-25(24-7-3-22(34)16-28(24)37-30)10-13-36-27-15-21(33)4-8-26(27)29/h1-8,15-16,19,30,33-34H,9-14,17-18H2/t19-,30?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0760	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...				Bioorg Med Chem Lett 29: 905-911 (2019) Article DOI: 10.1016/j.bmcl.2019.01.036 BindingDB Entry DOI: 10.7270/Q2Q52T3W
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50532104 (CHEMBL1087419) Show SMILES Oc1ccc2C3=C(C(Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1OCC3 |c:5| Show InChI InChI=1S/C30H31NO5/c32-21-7-11-26-27(18-21)35-16-12-25-24-10-6-22(33)19-28(24)36-30(29(25)26)20-4-8-23(9-5-20)34-17-15-31-13-2-1-3-14-31/h4-11,18-19,30,32-33H,1-3,12-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.280	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...				Bioorg Med Chem Lett 29: 905-911 (2019) Article DOI: 10.1016/j.bmcl.2019.01.036 BindingDB Entry DOI: 10.7270/Q2Q52T3W
					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM50206947 (CHEMBL3966490) Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](OCc1ccccc1)[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)Nc1cccnc1C |r| Show InChI InChI=1S/C35H38N2O3/c1-4-17-35(39)18-16-29-28-15-12-25-20-26(33(38)37-30-11-8-19-36-23(30)2)13-14-27(25)32(28)31(21-34(29,35)3)40-22-24-9-6-5-7-10-24/h5-11,13-14,19-20,28-29,31-32,39H,12,15-16,18,21-22H2,1-3H3,(H,37,38)/t28-,29-,31-,32+,34-,35-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein mediated-transcriptional activity by MMTV-promoter driven luciferase...				Bioorg Med Chem Lett 27: 347-353 (2017) Article DOI: 10.1016/j.bmcl.2016.11.007 BindingDB Entry DOI: 10.7270/Q24B339Q
					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM50206952 (CHEMBL3907029) Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](OCc1cccc(Cl)c1)[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)Nc1cccnc1C |r| Show InChI InChI=1S/C35H37ClN2O3/c1-4-15-35(40)16-14-29-28-13-10-24-19-25(33(39)38-30-9-6-17-37-22(30)2)11-12-27(24)32(28)31(20-34(29,35)3)41-21-23-7-5-8-26(36)18-23/h5-9,11-12,17-19,28-29,31-32,40H,10,13-14,16,20-21H2,1-3H3,(H,38,39)/t28-,29-,31-,32+,34-,35-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein mediated-transcriptional activity by MMTV-promoter driven luciferase...				Bioorg Med Chem Lett 27: 347-353 (2017) Article DOI: 10.1016/j.bmcl.2016.11.007 BindingDB Entry DOI: 10.7270/Q24B339Q
					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM50206951 (CHEMBL3904106) Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](OCc1ccccc1Cl)[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)Nc1cccnc1C |r| Show InChI InChI=1S/C35H37ClN2O3/c1-4-16-35(40)17-15-28-27-14-11-23-19-24(33(39)38-30-10-7-18-37-22(30)2)12-13-26(23)32(27)31(20-34(28,35)3)41-21-25-8-5-6-9-29(25)36/h5-10,12-13,18-19,27-28,31-32,40H,11,14-15,17,20-21H2,1-3H3,(H,38,39)/t27-,28-,31-,32+,34-,35-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein mediated-transcriptional activity by MMTV-promoter driven luciferase...				Bioorg Med Chem Lett 27: 347-353 (2017) Article DOI: 10.1016/j.bmcl.2016.11.007 BindingDB Entry DOI: 10.7270/Q24B339Q
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM84796 (PF-00215924) Show SMILES Clc1ccc(cc1)-c1c[nH]c(n1)-c1cc2ccccc2cn1 Show InChI InChI=1S/C18H14ClN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,10-11,16,20H,9H2/q-1/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	7.5	25
Pfizer Inc.					Assay Description Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...				Chem Biol Drug Des 74: 547-59 (2009) Article DOI: 10.1111/j.1747-0285.2009.00884.x BindingDB Entry DOI: 10.7270/Q2930RPH
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50119218 (4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration of compound required against Caspase-3 enzyme compared to acylated dipeptides				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50119218 (4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration of compound required against Caspase-3 compared to acylated dipeptides				Bioorg Med Chem Lett 12: 2969-71 (2002) BindingDB Entry DOI: 10.7270/Q289157S
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50532099 (CHEMBL4443826) Show SMILES Oc1ccc2OC(C3=C(CCOc4ccc(O)cc34)c2c1)c1ccc(OCCN2CC(CF)C2)cc1 |t:7| Show InChI InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-23(24-13-20(32)4-8-27(24)36-29)9-11-35-26-7-3-21(33)14-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...				Bioorg Med Chem Lett 29: 905-911 (2019) Article DOI: 10.1016/j.bmcl.2019.01.036 BindingDB Entry DOI: 10.7270/Q2Q52T3W
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50532099 (CHEMBL4443826) Show SMILES Oc1ccc2OC(C3=C(CCOc4ccc(O)cc34)c2c1)c1ccc(OCCN2CC(CF)C2)cc1 |t:7| Show InChI InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-23(24-13-20(32)4-8-27(24)36-29)9-11-35-26-7-3-21(33)14-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...				Bioorg Med Chem Lett 29: 905-911 (2019) Article DOI: 10.1016/j.bmcl.2019.01.036 BindingDB Entry DOI: 10.7270/Q2Q52T3W
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072047 (4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-((...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C20H30N4O11/c1-8(2)16(19(33)23-12-7-15(30)35-20(12)34)24-17(31)10(4-5-13(26)27)22-18(32)11(6-14(28)29)21-9(3)25/h8,10-12,16,20,34H,4-7H2,1-3H3,(H,21,25)(H,22,32)(H,23,33)(H,24,31)(H,26,27)(H,28,29)/t10-,11-,12-,16-,20?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration of compound required against Caspase-3 enzyme compared to acylated dipeptides				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM50119267 (4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...) Show SMILES CC(C)CC(NC(=O)[C@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20-,25?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-6				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50119245 (4-(2-Acetylamino-2-carboxy-acetylamino)-4-[1-(2-hy...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(O)=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H28N4O11/c1-7(2)13(16(29)22-10-6-12(27)34-19(10)33)23-15(28)9(4-5-11(25)26)21-17(30)14(18(31)32)20-8(3)24/h7,9-10,13-14,19,33H,4-6H2,1-3H3,(H,20,24)(H,21,30)(H,22,29)(H,23,28)(H,25,26)(H,31,32)/t9-,10-,13-,14+,19?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration of compound required against Caspase-3 compared to acylated dipeptides				Bioorg Med Chem Lett 12: 2969-71 (2002) BindingDB Entry DOI: 10.7270/Q289157S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50119267 (4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...) Show SMILES CC(C)CC(NC(=O)[C@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20-,25?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-3				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM50323438 (4-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-...) Show SMILES CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)-c1cccc(CNC(=O)CCC(O)=O)c1 Show InChI InChI=1S/C29H31N5O4/c1-29(2,3)24-17-25(32-28(38)31-23-13-7-10-20-9-4-5-12-22(20)23)34(33-24)21-11-6-8-19(16-21)18-30-26(35)14-15-27(36)37/h4-13,16-17H,14-15,18H2,1-3H3,(H,30,35)(H,36,37)(H2,31,32,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of unactive p38alpha				Bioorg Med Chem Lett 20: 4885-91 (2010) Article DOI: 10.1016/j.bmcl.2010.06.073 BindingDB Entry DOI: 10.7270/Q2Z31ZT2
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM50323438 (4-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-...) Show SMILES CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)-c1cccc(CNC(=O)CCC(O)=O)c1 Show InChI InChI=1S/C29H31N5O4/c1-29(2,3)24-17-25(32-28(38)31-23-13-7-10-20-9-4-5-12-22(20)23)34(33-24)21-11-6-8-19(16-21)18-30-26(35)14-15-27(36)37/h4-13,16-17H,14-15,18H2,1-3H3,(H,30,35)(H,36,37)(H2,31,32,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of active p38alpha				Bioorg Med Chem Lett 20: 4885-91 (2010) Article DOI: 10.1016/j.bmcl.2010.06.073 BindingDB Entry DOI: 10.7270/Q2Z31ZT2
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50005598 (CHEMBL3234626) Show SMILES Oc1ccc(cc1)C(=N/c1ccccc1)\c1ccc(O)cc1O Show InChI InChI=1S/C19H15NO3/c21-15-8-6-13(7-9-15)19(20-14-4-2-1-3-5-14)17-11-10-16(22)12-18(17)23/h1-12,21-23H/b20-19+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University) Curated by ChEMBL					Assay Description Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional acti...				J Med Chem 57: 3532-45 (2014) Article DOI: 10.1021/jm500268j BindingDB Entry DOI: 10.7270/Q2MS3V9N
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM84788 ((9a) BIRB796) Show SMILES Cc1ccc(cc1C(O)=O)C(=O)NC(C)(O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C Show InChI InChI=1S/C32H35N6O5/c1-20-11-14-22(17-25(20)29(40)41)28(39)36-32(5,43)33-19-21-12-15-24(16-13-21)38-27(18-26(37-38)31(2,3)4)35-30(42)34-23-9-7-6-8-10-23/h6-18H,19H2,1-5H3,(H,40,41)(H2,34,35,42)(H2,33,36,39,43)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	7.5	25
Pfizer Inc.					Assay Description Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...				Chem Biol Drug Des 74: 547-59 (2009) Article DOI: 10.1111/j.1747-0285.2009.00884.x BindingDB Entry DOI: 10.7270/Q2930RPH
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50005588 (CHEMBL140411 | CHEMBL3234614) Show SMILES [#6]-c1ccccc1\[#7]=[#6](/c1ccc(-[#8])cc1)-c1ccc(-[#8])cc1 Show InChI InChI=1S/C20H17NO2/c1-14-4-2-3-5-19(14)21-20(15-6-10-17(22)11-7-15)16-8-12-18(23)13-9-16/h2-13,22-23H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University) Curated by ChEMBL					Assay Description Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional acti...				J Med Chem 57: 3532-45 (2014) Article DOI: 10.1021/jm500268j BindingDB Entry DOI: 10.7270/Q2MS3V9N
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50005596 (CHEMBL3234622) Show SMILES [#8]-c1ccc(cc1)-[#6](=[#7]/c1ccc(Br)cc1)\c1ccc(-[#8])cc1 Show InChI InChI=1S/C19H14BrNO2/c20-15-5-7-16(8-6-15)21-19(13-1-9-17(22)10-2-13)14-3-11-18(23)12-4-14/h1-12,22-23H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University) Curated by ChEMBL					Assay Description Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional acti...				J Med Chem 57: 3532-45 (2014) Article DOI: 10.1021/jm500268j BindingDB Entry DOI: 10.7270/Q2MS3V9N
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50005603 (CHEMBL3234630) Show SMILES Oc1ccc(cc1)C(=N/c1ccccc1Cl)\c1ccc(O)cc1O Show InChI InChI=1S/C19H14ClNO3/c20-16-3-1-2-4-17(16)21-19(12-5-7-13(22)8-6-12)15-10-9-14(23)11-18(15)24/h1-11,22-24H/b21-19+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University) Curated by ChEMBL					Assay Description Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional acti...				J Med Chem 57: 3532-45 (2014) Article DOI: 10.1021/jm500268j BindingDB Entry DOI: 10.7270/Q2MS3V9N
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM50323416 (2-acetamido-N-(3-(3-tert-butyl-5-(3-phenylureido)-...) Show SMILES CC(=O)NCC(=O)NCc1cccc(c1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C Show InChI InChI=1S/C25H30N6O3/c1-17(32)26-16-23(33)27-15-18-9-8-12-20(13-18)31-22(14-21(30-31)25(2,3)4)29-24(34)28-19-10-6-5-7-11-19/h5-14H,15-16H2,1-4H3,(H,26,32)(H,27,33)(H2,28,29,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of unactive p38alpha				Bioorg Med Chem Lett 20: 4885-91 (2010) Article DOI: 10.1016/j.bmcl.2010.06.073 BindingDB Entry DOI: 10.7270/Q2Z31ZT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50119218 (4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration of compound required against Caspase-1 compared to acylated dipeptides				Bioorg Med Chem Lett 12: 2969-71 (2002) BindingDB Entry DOI: 10.7270/Q289157S
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50119218 (4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration of compound required against Caspase-1 enzyme compared to acylated dipeptides				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM84786 ((10a) BIRB796) Show SMILES Cc1cc(ccc1C(O)=O)C(=O)NC(C)(O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C Show InChI InChI=1S/C32H35N6O5/c1-20-17-22(13-16-25(20)29(40)41)28(39)36-32(5,43)33-19-21-11-14-24(15-12-21)38-27(18-26(37-38)31(2,3)4)35-30(42)34-23-9-7-6-8-10-23/h6-18H,19H2,1-5H3,(H,40,41)(H2,34,35,42)(H2,33,36,39,43)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.5	25
Pfizer Inc.					Assay Description Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...				Chem Biol Drug Des 74: 547-59 (2009) Article DOI: 10.1111/j.1747-0285.2009.00884.x BindingDB Entry DOI: 10.7270/Q2930RPH
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50145622 ((S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-ylamino)-ac...) Show SMILES CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C22H27N3O5/c1-14(2)10-19(22(30)24-16(13-26)11-21(28)29)25-20(27)12-23-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,13-14,16,19,23H,10-12H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)/t16-,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound towards human Caspase-8				Bioorg Med Chem Lett 14: 2685-91 (2004) Article DOI: 10.1016/j.bmcl.2003.12.106 BindingDB Entry DOI: 10.7270/Q2BP027K
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50005595 (CHEMBL3234621) Show SMILES [#8]-c1ccc(cc1)-[#6](=[#7]/c1ccc(F)cc1)\c1ccc(-[#8])cc1 Show InChI InChI=1S/C19H14FNO2/c20-15-5-7-16(8-6-15)21-19(13-1-9-17(22)10-2-13)14-3-11-18(23)12-4-14/h1-12,22-23H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University) Curated by ChEMBL					Assay Description Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional acti...				J Med Chem 57: 3532-45 (2014) Article DOI: 10.1021/jm500268j BindingDB Entry DOI: 10.7270/Q2MS3V9N
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50119262 (4-Methyl-2-[2-(naphthalen-1-ylamino)-acetylamino]-...) Show SMILES CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H27N3O5/c1-13(2)10-17(21(28)25-18-11-20(27)30-22(18)29)24-19(26)12-23-16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,17-18,22-23,29H,10-12H2,1-2H3,(H,24,26)(H,25,28)/t17?,18-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-8 enzyme				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM84782 ((5a) BIRB796) Show SMILES CC(=O)c1cc(ccc1C)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C Show InChI InChI=1S/C35H35N5O3/c1-22-13-16-26(19-29(22)23(2)41)33(42)36-21-24-14-17-27(18-15-24)40-32(20-31(39-40)35(3,4)5)38-34(43)37-30-12-8-10-25-9-6-7-11-28(25)30/h6-20H,21H2,1-5H3,(H,36,42)(H2,37,38,43)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	7.5	25
Pfizer Inc.					Assay Description Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...				Chem Biol Drug Des 74: 547-59 (2009) Article DOI: 10.1111/j.1747-0285.2009.00884.x BindingDB Entry DOI: 10.7270/Q2930RPH
					More data for this Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2 (Homo sapiens (Human))	BDBM50054042 ((E)-6-(4-Hydroxy-7-methyl-3-oxo-6-vinyl-1,3-dihydr...) Show SMILES C\C(CCC(O)=O)=C/Cc1c(O)c2C(=O)OCc2c(C)c1C=C Show InChI InChI=1S/C18H20O5/c1-4-12-11(3)14-9-23-18(22)16(14)17(21)13(12)7-5-10(2)6-8-15(19)20/h4-5,21H,1,6-9H2,2-3H3,(H,19,20)/b10-5+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.51	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Inhibition of human recombinant inosine monophosphate dehydrogenase type II .				J Med Chem 39: 4181-96 (1996) Article DOI: 10.1021/jm9603633 BindingDB Entry DOI: 10.7270/Q2668C8Q
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50005593 (CHEMBL3234619) Show SMILES [#8]-c1ccc(cc1)-[#6](=[#7]/c1ccc(Cl)cc1)\c1ccc(-[#8])cc1 Show InChI InChI=1S/C19H14ClNO2/c20-15-5-7-16(8-6-15)21-19(13-1-9-17(22)10-2-13)14-3-11-18(23)12-4-14/h1-12,22-23H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University) Curated by ChEMBL					Assay Description Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional acti...				J Med Chem 57: 3532-45 (2014) Article DOI: 10.1021/jm500268j BindingDB Entry DOI: 10.7270/Q2MS3V9N
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50532100 (CHEMBL4464146) Show SMILES Oc1ccc2C3=C(C(Oc2c1)c1ccc(OCCN2CC(CF)C2)cc1)c1cc(O)ccc1OCC3 |c:5| Show InChI InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-8-4-20(32)13-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.60	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...				Bioorg Med Chem Lett 29: 905-911 (2019) Article DOI: 10.1016/j.bmcl.2019.01.036 BindingDB Entry DOI: 10.7270/Q2Q52T3W
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50532100 (CHEMBL4464146) Show SMILES Oc1ccc2C3=C(C(Oc2c1)c1ccc(OCCN2CC(CF)C2)cc1)c1cc(O)ccc1OCC3 |c:5| Show InChI InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-8-4-20(32)13-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.60	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...				Bioorg Med Chem Lett 29: 905-911 (2019) Article DOI: 10.1016/j.bmcl.2019.01.036 BindingDB Entry DOI: 10.7270/Q2Q52T3W
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50072047 (4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-((...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C20H30N4O11/c1-8(2)16(19(33)23-12-7-15(30)35-20(12)34)24-17(31)10(4-5-13(26)27)22-18(32)11(6-14(28)29)21-9(3)25/h8,10-12,16,20,34H,4-7H2,1-3H3,(H,21,25)(H,22,32)(H,23,33)(H,24,31)(H,26,27)(H,28,29)/t10-,11-,12-,16-,20?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration of compound required against Caspase-7 enzyme compared to acylated dipeptides				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50119218 (4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration of compound required against Caspase-7 compared to acylated dipeptides				Bioorg Med Chem Lett 12: 2969-71 (2002) BindingDB Entry DOI: 10.7270/Q289157S
					More data for this Ligand-Target Pair

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