Compile Data Set for Download or QSAR

Found 846 hits with Last Name = 'schober' and Initial = 'o'   

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))	BDBM50192784 ((S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-(phenoxymeth...) Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 Show InChI InChI=1S/C28H27FN2O6S/c29-14-16-36-23-10-8-20(9-11-23)18-30-26-13-12-24(17-25(26)27(32)28(30)33)38(34,35)31-15-4-5-21(31)19-37-22-6-2-1-3-7-22/h1-3,6-13,17,21H,4-5,14-16,18-19H2/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Mus musculus)	BDBM50304494 (3-Benzo[1,3]dioxol-5-yl-4-[3-(2-bromoethoxy)-4,5-d...) Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCBr)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C29H27BrO9/c1-33-20-7-5-19(6-8-20)29(32)21(12-17-13-24(34-2)27(35-3)25(14-17)36-11-10-30)26(28(31)39-29)18-4-9-22-23(15-18)38-16-37-22/h4-9,13-15,32H,10-12,16H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes				Bioorg Med Chem 17: 7197-208 (2009) Article DOI: 10.1016/j.bmc.2009.08.058 BindingDB Entry DOI: 10.7270/Q27S7NVF
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Mus musculus)	BDBM50304495 (2-{4-[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-5-oxo-3-...) Show SMILES COc1cc(CC2=C(C(=O)OC2(O)c2ccc(OCCOc3ccc(cc3)S(C)(=O)=O)cc2)c2ccc3OCOc3c2)cc(OC)c1OC |t:6| Show InChI InChI=1S/C36H34O12S/c1-41-31-18-22(19-32(42-2)34(31)43-3)17-28-33(23-5-14-29-30(20-23)47-21-46-29)35(37)48-36(28,38)24-6-8-25(9-7-24)44-15-16-45-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes				Bioorg Med Chem 17: 7197-208 (2009) Article DOI: 10.1016/j.bmc.2009.08.058 BindingDB Entry DOI: 10.7270/Q27S7NVF
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200312 ((S)-1-(4-(2-(4-methylphenylsulfonyloxy)ethoxy)benz...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCCOS(=O)(=O)c4ccc(C)cc4)cc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C30H32N2O9S2/c1-21-5-11-25(12-6-21)43(37,38)41-17-16-40-24-9-7-22(8-10-24)19-31-28-14-13-26(18-27(28)29(33)30(31)34)42(35,36)32-15-3-4-23(32)20-39-2/h5-14,18,23H,3-4,15-17,19-20H2,1-2H3/t23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Mus musculus)	BDBM50304496 (3-Benzo[1,3]dioxol-5-yl-4-[3-(2-fluoroethoxy)-4,5-...) Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCF)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C29H27FO9/c1-33-20-7-5-19(6-8-20)29(32)21(12-17-13-24(34-2)27(35-3)25(14-17)36-11-10-30)26(28(31)39-29)18-4-9-22-23(15-18)38-16-37-22/h4-9,13-15,32H,10-12,16H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.09	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes				Bioorg Med Chem 17: 7197-208 (2009) Article DOI: 10.1016/j.bmc.2009.08.058 BindingDB Entry DOI: 10.7270/Q27S7NVF
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Mus musculus)	BDBM50304496 (3-Benzo[1,3]dioxol-5-yl-4-[3-(2-fluoroethoxy)-4,5-...) Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCF)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C29H27FO9/c1-33-20-7-5-19(6-8-20)29(32)21(12-17-13-24(34-2)27(35-3)25(14-17)36-11-10-30)26(28(31)39-29)18-4-9-22-23(15-18)38-16-37-22/h4-9,13-15,32H,10-12,16H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital Mu£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting				J Med Chem 54: 939-48 (2011) Article DOI: 10.1021/jm101110w BindingDB Entry DOI: 10.7270/Q2V69JW4
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200302 ((S)-5-(2-(methoxymethyl)pyrrolidin-1-ylsulfonyl)-1...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C15H18N2O5S/c1-16-13-6-5-11(8-12(13)14(18)15(16)19)23(20,21)17-7-3-4-10(17)9-22-2/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200305 ((S)-1-(4-iodobenzyl)-5-(2-phenoxymethyl-pyrrolidin...) Show SMILES Ic1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C26H23IN2O5S/c27-19-10-8-18(9-11-19)16-28-24-13-12-22(15-23(24)25(30)26(28)31)35(32,33)29-14-4-5-20(29)17-34-21-6-2-1-3-7-21/h1-3,6-13,15,20H,4-5,14,16-17H2/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Endothelin receptor type B (Mus musculus)	BDBM50304497 (2-(5-{[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-2-(4-me...) Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOc2ccc(cc2)S(C)(=O)=O)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C36H34O12S/c1-41-25-8-6-24(7-9-25)36(38)28(33(35(37)48-36)23-5-14-29-30(20-23)47-21-46-29)17-22-18-31(42-2)34(43-3)32(19-22)45-16-15-44-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes				Bioorg Med Chem 17: 7197-208 (2009) Article DOI: 10.1016/j.bmc.2009.08.058 BindingDB Entry DOI: 10.7270/Q27S7NVF
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Mus musculus)	BDBM50304497 (2-(5-{[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-2-(4-me...) Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOc2ccc(cc2)S(C)(=O)=O)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C36H34O12S/c1-41-25-8-6-24(7-9-25)36(38)28(33(35(37)48-36)23-5-14-29-30(20-23)47-21-46-29)17-22-18-31(42-2)34(43-3)32(19-22)45-16-15-44-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes				Bioorg Med Chem 17: 7197-208 (2009) Article DOI: 10.1016/j.bmc.2009.08.058 BindingDB Entry DOI: 10.7270/Q27S7NVF
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Mus musculus)	BDBM50336694 (3-Benzo[1,3]dioxol-5-yl-4-{3-(2-(2-(2-(2-fluoroeth...) Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCF)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C35H39FO12/c1-39-26-7-5-25(6-8-26)35(38)27(32(34(37)48-35)24-4-9-28-29(21-24)47-22-46-28)18-23-19-30(40-2)33(41-3)31(20-23)45-17-16-44-15-14-43-13-12-42-11-10-36/h4-9,19-21,38H,10-18,22H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital Mu£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting				J Med Chem 54: 939-48 (2011) Article DOI: 10.1021/jm101110w BindingDB Entry DOI: 10.7270/Q2V69JW4
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200308 ((S)-1-(4-(tert-butyldimethylsilyloxy)benzyl)-5-[1-...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C27H36N2O6SSi/c1-27(2,3)37(5,6)35-21-11-9-19(10-12-21)17-28-24-14-13-22(16-23(24)25(30)26(28)31)36(32,33)29-15-7-8-20(29)18-34-4/h9-14,16,20H,7-8,15,17-18H2,1-6H3/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Mus musculus)	BDBM50336695 (3-Benzo[1,3]dioxol-5-yl-4-{3-[1-(2-{2-[2-(2-fluoro...) Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCc2cn(CCOCCOCCOCCF)nn2)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C38H42FN3O12/c1-45-29-7-5-27(6-8-29)38(44)30(35(37(43)54-38)26-4-9-31-32(21-26)53-24-52-31)18-25-19-33(46-2)36(47-3)34(20-25)51-23-28-22-42(41-40-28)11-13-49-15-17-50-16-14-48-12-10-39/h4-9,19-22,44H,10-18,23-24H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital Mu£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting				J Med Chem 54: 939-48 (2011) Article DOI: 10.1021/jm101110w BindingDB Entry DOI: 10.7270/Q2V69JW4
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Mus musculus)	BDBM50304498 (3-Benzo[1,3]dioxol-5-yl-5-[4-(2-fluoroethoxy)pheny...) Show SMILES COc1cc(CC2=C(C(=O)OC2(O)c2ccc(OCCF)cc2)c2ccc3OCOc3c2)cc(OC)c1OC |t:6| Show InChI InChI=1S/C29H27FO9/c1-33-24-13-17(14-25(34-2)27(24)35-3)12-21-26(18-4-9-22-23(15-18)38-16-37-22)28(31)39-29(21,32)19-5-7-20(8-6-19)36-11-10-30/h4-9,13-15,32H,10-12,16H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes				Bioorg Med Chem 17: 7197-208 (2009) Article DOI: 10.1016/j.bmc.2009.08.058 BindingDB Entry DOI: 10.7270/Q27S7NVF
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Mus musculus)	BDBM50336697 (3-Benzo[1,3]dioxol-5-yl-4-[3-(2-{2-[2-(2-{4-[4-(2-...) Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCn2cc(CCCCOc3cccnc3F)nn2)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C46H51FN4O13/c1-54-35-12-10-33(11-13-35)46(53)36(42(45(52)64-46)32-9-14-37-39(28-32)63-30-62-37)25-31-26-40(55-2)43(56-3)41(27-31)61-24-23-59-22-21-58-20-19-57-18-16-51-29-34(49-50-51)7-4-5-17-60-38-8-6-15-48-44(38)47/h6,8-15,26-29,53H,4-5,7,16-25,30H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital Mu£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting				J Med Chem 54: 939-48 (2011) Article DOI: 10.1021/jm101110w BindingDB Entry DOI: 10.7270/Q2V69JW4
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Mus musculus)	BDBM50336699 (CHEMBL1672884 | N-[1-(2-{2-[2-(2-{5-[4-Benzo[1,3]d...) Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCn2cc(CN(C)S(=O)(=O)c3ccc(F)cc3)nn2)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C45H49FN4O14S/c1-49(65(53,54)36-12-8-33(46)9-13-36)27-34-28-50(48-47-34)15-16-58-17-18-59-19-20-60-21-22-61-41-25-30(24-40(56-3)43(41)57-4)23-37-42(31-5-14-38-39(26-31)63-29-62-38)44(51)64-45(37,52)32-6-10-35(55-2)11-7-32/h5-14,24-26,28,52H,15-23,27,29H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital Mu£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting				J Med Chem 54: 939-48 (2011) Article DOI: 10.1021/jm101110w BindingDB Entry DOI: 10.7270/Q2V69JW4
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10334 ((S)-1-(4-Hydroxybenzyl)-5-(2-phenoxymethyl-pyrroli...) Show SMILES Oc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C26H24N2O6S/c29-20-10-8-18(9-11-20)16-27-24-13-12-22(15-23(24)25(30)26(27)31)35(32,33)28-14-4-5-19(28)17-34-21-6-2-1-3-7-21/h1-3,6-13,15,19,29H,4-5,14,16-17H2/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Mus musculus)	BDBM50336696 (3-Benzo[1,3]dioxol-5-yl-4-[3-(2-{2-[2-(2-{1-[2-(2-...) Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCOCc2cn(CCOCCOCCOCCOc3cccnc3F)nn2)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C51H61FN4O17/c1-59-40-9-7-38(8-10-40)51(58)41(47(50(57)73-51)37-6-11-42-44(32-37)72-35-71-42)29-36-30-45(60-2)48(61-3)46(31-36)70-28-26-67-22-20-64-17-18-65-23-24-68-34-39-33-56(55-54-39)13-14-62-15-16-63-19-21-66-25-27-69-43-5-4-12-53-49(43)52/h4-12,30-33,58H,13-29,34-35H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital Mu£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting				J Med Chem 54: 939-48 (2011) Article DOI: 10.1021/jm101110w BindingDB Entry DOI: 10.7270/Q2V69JW4
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10330 ((S)-1-(4-Methoxybenzyl)-5-(2-phenoxymethyl-pyrroli...) Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C27H26N2O6S/c1-34-21-11-9-19(10-12-21)17-28-25-14-13-23(16-24(25)26(30)27(28)31)36(32,33)29-15-5-6-20(29)18-35-22-7-3-2-4-8-22/h2-4,7-14,16,20H,5-6,15,17-18H2,1H3/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200306 ((S)-1-(4-iodobenzyl)-5-[1-(2-methoxymethylpyrrolid...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(I)cc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C21H21IN2O5S/c1-29-13-16-3-2-10-24(16)30(27,28)17-8-9-19-18(11-17)20(25)21(26)23(19)12-14-4-6-15(22)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Mus musculus)	BDBM50336698 (CHEMBL1672885 | N-[1-(2-{2-[2-(2-{5-[4-Benzo[1,3]d...) Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCn2cc(CNS(=O)(=O)c3ccc(F)cc3)nn2)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C44H47FN4O14S/c1-54-34-9-5-31(6-10-34)44(51)36(41(43(50)63-44)30-4-13-37-38(25-30)62-28-61-37)22-29-23-39(55-2)42(56-3)40(24-29)60-21-20-59-19-18-58-17-16-57-15-14-49-27-33(47-48-49)26-46-64(52,53)35-11-7-32(45)8-12-35/h4-13,23-25,27,46,51H,14-22,26,28H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital Mu£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting				J Med Chem 54: 939-48 (2011) Article DOI: 10.1021/jm101110w BindingDB Entry DOI: 10.7270/Q2V69JW4
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Mus musculus)	BDBM50336700 (3-Benzo[1,3]dioxol-5-yl-4-{3-[2-(2-{2-[2-(4-fluoro...) Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCn2cc(CF)nn2)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C38H42FN3O12/c1-45-29-7-5-27(6-8-29)38(44)30(35(37(43)54-38)26-4-9-31-32(21-26)53-24-52-31)18-25-19-33(46-2)36(47-3)34(20-25)51-17-16-50-15-14-49-13-12-48-11-10-42-23-28(22-39)40-41-42/h4-9,19-21,23,44H,10-18,22,24H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital Mu£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting				J Med Chem 54: 939-48 (2011) Article DOI: 10.1021/jm101110w BindingDB Entry DOI: 10.7270/Q2V69JW4
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200311 ((S)-1-(4-(2-bromoethoxy)benzyl)-5-[1-(2-methoxymet...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCCBr)cc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C23H25BrN2O6S/c1-31-15-17-3-2-11-26(17)33(29,30)19-8-9-21-20(13-19)22(27)23(28)25(21)14-16-4-6-18(7-5-16)32-12-10-24/h4-9,13,17H,2-3,10-12,14-15H2,1H3/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM8465 ((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 flu...				Bioorg Med Chem 23: 3809-18 (2015) Article DOI: 10.1016/j.bmc.2015.03.078 BindingDB Entry DOI: 10.7270/Q2NS0WNQ
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10318 ((S)-5-{1-[2-(Phenoxymethyl)pyrrolidinyl]sulfonyl}i...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C19H18N2O5S/c22-18-16-11-15(8-9-17(16)20-19(18)23)27(24,25)21-10-4-5-13(21)12-26-14-6-2-1-3-7-14/h1-3,6-9,11,13H,4-5,10,12H2,(H,20,22,23)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200310 ((S)-1-(4-(2-(4-methylphenylsulfonyloxy)ethoxy)benz...) Show SMILES Cc1ccc(cc1)S(=O)(=O)OCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 Show InChI InChI=1S/C35H34N2O9S2/c1-25-9-15-30(16-10-25)48(42,43)46-21-20-44-29-13-11-26(12-14-29)23-36-33-18-17-31(22-32(33)34(38)35(36)39)47(40,41)37-19-5-6-27(37)24-45-28-7-3-2-4-8-28/h2-4,7-18,22,27H,5-6,19-21,23-24H2,1H3/t27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200303 ((S)-1-(4-methoxybenzyl)-5-[1-(2-methoxymethylpyrro...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OC)cc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C22H24N2O6S/c1-29-14-16-4-3-11-24(16)31(27,28)18-9-10-20-19(12-18)21(25)22(26)23(20)13-15-5-7-17(30-2)8-6-15/h5-10,12,16H,3-4,11,13-14H2,1-2H3/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200314 ((S)-1-(4-(tert-butyldimethylsilyloxy)benzyl)-5-[1-...) Show SMILES CC(C)(C)[Si](C)(C)Oc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 Show InChI InChI=1S/C32H38N2O6SSi/c1-32(2,3)42(4,5)40-26-15-13-23(14-16-26)21-33-29-18-17-27(20-28(29)30(35)31(33)36)41(37,38)34-19-9-10-24(34)22-39-25-11-7-6-8-12-25/h6-8,11-18,20,24H,9-10,19,21-22H2,1-5H3/t24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM13126 ((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C19H24N2O5S/c1-14(2)18(19(22)20-23)21(13-15-7-5-4-6-8-15)27(24,25)17-11-9-16(26-3)10-12-17/h4-12,14,18,23H,13H2,1-3H3,(H,20,22)/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 flu...				Bioorg Med Chem 23: 3809-18 (2015) Article DOI: 10.1016/j.bmc.2015.03.078 BindingDB Entry DOI: 10.7270/Q2NS0WNQ
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM13126 ((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C19H24N2O5S/c1-14(2)18(19(22)20-23)21(13-15-7-5-4-6-8-15)27(24,25)17-11-9-16(26-3)10-12-17/h4-12,14,18,23H,13H2,1-3H3,(H,20,22)/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Inhibition of MMP-2 (unknown origin)				J Med Chem 56: 6858-70 (2013) Article DOI: 10.1021/jm4006753 BindingDB Entry DOI: 10.7270/Q2TF018J
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM13126 ((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C19H24N2O5S/c1-14(2)18(19(22)20-23)21(13-15-7-5-4-6-8-15)27(24,25)17-11-9-16(26-3)10-12-17/h4-12,14,18,23H,13H2,1-3H3,(H,20,22)/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incuba...				J Med Chem 55: 4714-27 (2012) Article DOI: 10.1021/jm300199g BindingDB Entry DOI: 10.7270/Q2GQ6ZTT
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200313 ((S)-5-[1-(2-methoxymethylpyrrolidinyl)sulfonyl]-1-...) Show SMILES CCCC[Sn](CCCC)(CCCC)c1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COC)cc1 Show InChI InChI=1S/C21H21N2O5S.3C4H9.Sn/c1-28-14-16-8-5-11-23(16)29(26,27)17-9-10-19-18(12-17)20(24)21(25)22(19)13-15-6-3-2-4-7-15;3*1-3-4-2;/h3-4,6-7,9-10,12,16H,5,8,11,13-14H2,1H3;3*1,3-4H2,2H3;/t16-;;;;/m0..../s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200315 ((S)-1-(4-(2-bromoethoxy)benzyl)-5-[1-(2-phenoxymet...) Show SMILES BrCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 Show InChI InChI=1S/C28H27BrN2O6S/c29-14-16-36-23-10-8-20(9-11-23)18-30-26-13-12-24(17-25(26)27(32)28(30)33)38(34,35)31-15-4-5-21(31)19-37-22-6-2-1-3-7-22/h1-3,6-13,17,21H,4-5,14-16,18-19H2/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product				J Med Chem 57: 9383-95 (2014) Article DOI: 10.1021/jm500718e BindingDB Entry DOI: 10.7270/Q2474CGM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-3 (Homo sapiens (Human))	BDBM50200309 ((S)-1-(4-(2-fluoroethoxy)benzyl)-5-[1-(2-methoxyme...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCCF)cc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C23H25FN2O6S/c1-31-15-17-3-2-11-26(17)33(29,30)19-8-9-21-20(13-19)22(27)23(28)25(21)14-16-4-6-18(7-5-16)32-12-10-24/h4-9,13,17H,2-3,10-12,14-15H2,1H3/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM8465 ((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 flu...				Bioorg Med Chem 23: 3809-18 (2015) Article DOI: 10.1016/j.bmc.2015.03.078 BindingDB Entry DOI: 10.7270/Q2NS0WNQ
					More data for this Ligand-Target Pair
Neutrophil collagenase (Homo sapiens (Human))	BDBM13126 ((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C19H24N2O5S/c1-14(2)18(19(22)20-23)21(13-15-7-5-4-6-8-15)27(24,25)17-11-9-16(26-3)10-12-17/h4-12,14,18,23H,13H2,1-3H3,(H,20,22)/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incuba...				J Med Chem 55: 4714-27 (2012) Article DOI: 10.1021/jm300199g BindingDB Entry DOI: 10.7270/Q2GQ6ZTT
					More data for this Ligand-Target Pair
Neutrophil collagenase (Homo sapiens (Human))	BDBM13126 ((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C19H24N2O5S/c1-14(2)18(19(22)20-23)21(13-15-7-5-4-6-8-15)27(24,25)17-11-9-16(26-3)10-12-17/h4-12,14,18,23H,13H2,1-3H3,(H,20,22)/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Inhibition of MMP-8 (unknown origin)				J Med Chem 56: 6858-70 (2013) Article DOI: 10.1021/jm4006753 BindingDB Entry DOI: 10.7270/Q2TF018J
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200307 ((S)-1-(4-hydroxybenzyl)-5-[1-(2-methoxymethylpyrro...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(O)cc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C21H22N2O6S/c1-29-13-15-3-2-10-23(15)30(27,28)17-8-9-19-18(11-17)20(25)21(26)22(19)12-14-4-6-16(24)7-5-14/h4-9,11,15,24H,2-3,10,12-13H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	23.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Mus musculus)	BDBM50304499 (3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-[4-(2-bromoeth...) Show SMILES COc1cc(CC2=C(C(=O)OC2(O)c2ccc(OCCBr)cc2)c2ccc3OCOc3c2)cc(OC)c1OC |t:6| Show InChI InChI=1S/C29H27BrO9/c1-33-24-13-17(14-25(34-2)27(24)35-3)12-21-26(18-4-9-22-23(15-18)38-16-37-22)28(31)39-29(21,32)19-5-7-20(8-6-19)36-11-10-30/h4-9,13-15,32H,10-12,16H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes				Bioorg Med Chem 17: 7197-208 (2009) Article DOI: 10.1016/j.bmc.2009.08.058 BindingDB Entry DOI: 10.7270/Q27S7NVF
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM13126 ((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C19H24N2O5S/c1-14(2)18(19(22)20-23)21(13-15-7-5-4-6-8-15)27(24,25)17-11-9-16(26-3)10-12-17/h4-12,14,18,23H,13H2,1-3H3,(H,20,22)/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 flu...				Bioorg Med Chem 23: 3809-18 (2015) Article DOI: 10.1016/j.bmc.2015.03.078 BindingDB Entry DOI: 10.7270/Q2NS0WNQ
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM13126 ((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C19H24N2O5S/c1-14(2)18(19(22)20-23)21(13-15-7-5-4-6-8-15)27(24,25)17-11-9-16(26-3)10-12-17/h4-12,14,18,23H,13H2,1-3H3,(H,20,22)/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incuba...				J Med Chem 55: 4714-27 (2012) Article DOI: 10.1021/jm300199g BindingDB Entry DOI: 10.7270/Q2GQ6ZTT
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM13126 ((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C19H24N2O5S/c1-14(2)18(19(22)20-23)21(13-15-7-5-4-6-8-15)27(24,25)17-11-9-16(26-3)10-12-17/h4-12,14,18,23H,13H2,1-3H3,(H,20,22)/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Inhibition of MMP-9 (unknown origin)				J Med Chem 56: 6858-70 (2013) Article DOI: 10.1021/jm4006753 BindingDB Entry DOI: 10.7270/Q2TF018J
					More data for this Ligand-Target Pair
Endothelin receptor type B (Mus musculus)	BDBM50336697 (3-Benzo[1,3]dioxol-5-yl-4-[3-(2-{2-[2-(2-{4-[4-(2-...) Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCn2cc(CCCCOc3cccnc3F)nn2)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C46H51FN4O13/c1-54-35-12-10-33(11-13-35)46(53)36(42(45(52)64-46)32-9-14-37-39(28-32)63-30-62-37)25-31-26-40(55-2)43(56-3)41(27-31)61-24-23-59-22-21-58-20-19-57-18-16-51-29-34(49-50-51)7-4-5-17-60-38-8-6-15-48-44(38)47/h6,8-15,26-29,53H,4-5,7,16-25,30H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital Mu£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting				J Med Chem 54: 939-48 (2011) Article DOI: 10.1021/jm101110w BindingDB Entry DOI: 10.7270/Q2V69JW4
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10305 ((S)-5-[1-(2-Methoxymethyl)pyrrolidinylsulfonyl]isa...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C14H16N2O5S/c1-21-8-9-3-2-6-16(9)22(19,20)10-4-5-12-11(7-10)13(17)14(18)15-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17,18)/t9-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	41.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product				J Med Chem 57: 9383-95 (2014) Article DOI: 10.1021/jm500718e BindingDB Entry DOI: 10.7270/Q2474CGM
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	56.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-3 (Homo sapiens (Human))	BDBM10305 ((S)-5-[1-(2-Methoxymethyl)pyrrolidinylsulfonyl]isa...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C14H16N2O5S/c1-21-8-9-3-2-6-16(9)22(19,20)10-4-5-12-11(7-10)13(17)14(18)15-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17,18)/t9-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product				J Med Chem 57: 9383-95 (2014) Article DOI: 10.1021/jm500718e BindingDB Entry DOI: 10.7270/Q2474CGM
					More data for this Ligand-Target Pair
Endothelin receptor type B (Mus musculus)	BDBM50304499 (3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-[4-(2-bromoeth...) Show SMILES COc1cc(CC2=C(C(=O)OC2(O)c2ccc(OCCBr)cc2)c2ccc3OCOc3c2)cc(OC)c1OC |t:6| Show InChI InChI=1S/C29H27BrO9/c1-33-24-13-17(14-25(34-2)27(24)35-3)12-21-26(18-4-9-22-23(15-18)38-16-37-22)28(31)39-29(21,32)19-5-7-20(8-6-19)36-11-10-30/h4-9,13-15,32H,10-12,16H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	72	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes				Bioorg Med Chem 17: 7197-208 (2009) Article DOI: 10.1016/j.bmc.2009.08.058 BindingDB Entry DOI: 10.7270/Q27S7NVF
					More data for this Ligand-Target Pair
Endothelin receptor type B (Mus musculus)	BDBM50304495 (2-{4-[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-5-oxo-3-...) Show SMILES COc1cc(CC2=C(C(=O)OC2(O)c2ccc(OCCOc3ccc(cc3)S(C)(=O)=O)cc2)c2ccc3OCOc3c2)cc(OC)c1OC |t:6| Show InChI InChI=1S/C36H34O12S/c1-41-31-18-22(19-32(42-2)34(31)43-3)17-28-33(23-5-14-29-30(20-23)47-21-46-29)35(37)48-36(28,38)24-6-8-25(9-7-24)44-15-16-45-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	96	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes				Bioorg Med Chem 17: 7197-208 (2009) Article DOI: 10.1016/j.bmc.2009.08.058 BindingDB Entry DOI: 10.7270/Q27S7NVF
					More data for this Ligand-Target Pair

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