Compile Data Set for Download or QSAR

Found 368 hits with Last Name = 'breyholz' and Initial = 'hj'   

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
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-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 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
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)	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
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
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
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
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
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))	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))	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))	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
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
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
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
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-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)
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
Endothelin receptor type B (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	98	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)	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	170	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)	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	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 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
Caspase-3 (Homo sapiens (Human))	BDBM50200304 ((S)-5-[1-(2-phenoxymethylpyrrolidinyl)sulfonyl]-1-...) Show SMILES CCCC[Sn](CCCC)(CCCC)c1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 Show InChI InChI=1S/C26H23N2O5S.3C4H9.Sn/c29-25-23-16-22(13-14-24(23)27(26(25)30)17-19-8-3-1-4-9-19)34(31,32)28-15-7-10-20(28)18-33-21-11-5-2-6-12-21;3*1-3-4-2;/h2-6,8-9,11-14,16,20H,7,10,15,17-18H2;3*1,3-4H2,2H3;/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	>5.00E+3	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
Collagenase 3 (Homo sapiens (Human))	BDBM50389100 (CHEMBL2064547) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cn(CCF)nn1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C17H24FN5O5S/c1-12(2)16(17(24)20-25)23(11-13-10-22(9-8-18)21-19-13)29(26,27)15-6-4-14(28-3)5-7-15/h4-7,10,12,16,25H,8-9,11H2,1-3H3,(H,20,24)/t16-/m1/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	n/a	n/a	0.00600	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incub...				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
Collagenase 3 (Homo sapiens (Human))	BDBM50389101 (CHEMBL2064548) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cn(CCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)nn1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C30H43N5O11S2/c1-23(2)29(30(36)32-37)35(47(38,39)27-11-7-26(42-4)8-12-27)22-25-21-34(33-31-25)13-14-43-15-16-44-17-18-45-19-20-46-48(40,41)28-9-5-24(3)6-10-28/h5-12,21,23,29,37H,13-20,22H2,1-4H3,(H,32,36)/t29-/m1/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	n/a	n/a	0.0200	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incub...				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))	BDBM50389100 (CHEMBL2064547) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cn(CCF)nn1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C17H24FN5O5S/c1-12(2)16(17(24)20-25)23(11-13-10-22(9-8-18)21-19-13)29(26,27)15-6-4-14(28-3)5-7-15/h4-7,10,12,16,25H,8-9,11H2,1-3H3,(H,20,24)/t16-/m1/s1	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	0.0200	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))	BDBM50389101 (CHEMBL2064548) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cn(CCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)nn1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C30H43N5O11S2/c1-23(2)29(30(36)32-37)35(47(38,39)27-11-7-26(42-4)8-12-27)22-25-21-34(33-31-25)13-14-43-15-16-44-17-18-45-19-20-46-48(40,41)28-9-5-24(3)6-10-28/h5-12,21,23,29,37H,13-20,22H2,1-4H3,(H,32,36)/t29-/m1/s1	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	0.0300	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
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM50389100 (CHEMBL2064547) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cn(CCF)nn1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C17H24FN5O5S/c1-12(2)16(17(24)20-25)23(11-13-10-22(9-8-18)21-19-13)29(26,27)15-6-4-14(28-3)5-7-15/h4-7,10,12,16,25H,8-9,11H2,1-3H3,(H,20,24)/t16-/m1/s1	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	0.0300	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
Neutrophil collagenase (Homo sapiens (Human))	BDBM50389096 (CHEMBL2064549) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cn(CCOCCOCCOCCF)nn1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C23H36FN5O8S/c1-18(2)22(23(30)26-31)29(38(32,33)21-6-4-20(34-3)5-7-21)17-19-16-28(27-25-19)9-11-36-13-15-37-14-12-35-10-8-24/h4-7,16,18,22,31H,8-15,17H2,1-3H3,(H,26,30)/t22-/m1/s1	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	0.0400	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
Collagenase 3 (Homo sapiens (Human))	BDBM50389096 (CHEMBL2064549) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cn(CCOCCOCCOCCF)nn1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C23H36FN5O8S/c1-18(2)22(23(30)26-31)29(38(32,33)21-6-4-20(34-3)5-7-21)17-19-16-28(27-25-19)9-11-36-13-15-37-14-12-35-10-8-24/h4-7,16,18,22,31H,8-15,17H2,1-3H3,(H,26,30)/t22-/m1/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	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incub...				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))	BDBM50389096 (CHEMBL2064549) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cn(CCOCCOCCOCCF)nn1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C23H36FN5O8S/c1-18(2)22(23(30)26-31)29(38(32,33)21-6-4-20(34-3)5-7-21)17-19-16-28(27-25-19)9-11-36-13-15-37-14-12-35-10-8-24/h4-7,16,18,22,31H,8-15,17H2,1-3H3,(H,26,30)/t22-/m1/s1	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	0.0500	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))	BDBM50389101 (CHEMBL2064548) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cn(CCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)nn1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C30H43N5O11S2/c1-23(2)29(30(36)32-37)35(47(38,39)27-11-7-26(42-4)8-12-27)22-25-21-34(33-31-25)13-14-43-15-16-44-17-18-45-19-20-46-48(40,41)28-9-5-24(3)6-10-28/h5-12,21,23,29,37H,13-20,22H2,1-4H3,(H,32,36)/t29-/m1/s1	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	0.0600	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
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50389101 (CHEMBL2064548) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cn(CCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)nn1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C30H43N5O11S2/c1-23(2)29(30(36)32-37)35(47(38,39)27-11-7-26(42-4)8-12-27)22-25-21-34(33-31-25)13-14-43-15-16-44-17-18-45-19-20-46-48(40,41)28-9-5-24(3)6-10-28/h5-12,21,23,29,37H,13-20,22H2,1-4H3,(H,32,36)/t29-/m1/s1	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	0.0700	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
Collagenase 3 (Homo sapiens (Human))	BDBM50389106 (CHEMBL2064542) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccc(OCCOCCOCCOCCOCC#C)cc1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C30H42N2O10S/c1-5-14-38-15-16-39-17-18-40-19-20-41-21-22-42-27-8-6-25(7-9-27)23-32(29(24(2)3)30(33)31-34)43(35,36)28-12-10-26(37-4)11-13-28/h1,6-13,24,29,34H,14-23H2,2-4H3,(H,31,33)/t29-/m1/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	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital M£nster Curated by ChEMBL					Assay Description Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incub...				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
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50389096 (CHEMBL2064549) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cn(CCOCCOCCOCCF)nn1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C23H36FN5O8S/c1-18(2)22(23(30)26-31)29(38(32,33)21-6-4-20(34-3)5-7-21)17-19-16-28(27-25-19)9-11-36-13-15-37-14-12-35-10-8-24/h4-7,16,18,22,31H,8-15,17H2,1-3H3,(H,26,30)/t22-/m1/s1	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	0.100	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
Neutrophil collagenase (Homo sapiens (Human))	BDBM50389106 (CHEMBL2064542) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccc(OCCOCCOCCOCCOCC#C)cc1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C30H42N2O10S/c1-5-14-38-15-16-39-17-18-40-19-20-41-21-22-42-27-8-6-25(7-9-27)23-32(29(24(2)3)30(33)31-34)43(35,36)28-12-10-26(37-4)11-13-28/h1,6-13,24,29,34H,14-23H2,2-4H3,(H,31,33)/t29-/m1/s1	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	0.110	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
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50389100 (CHEMBL2064547) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cn(CCF)nn1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C17H24FN5O5S/c1-12(2)16(17(24)20-25)23(11-13-10-22(9-8-18)21-19-13)29(26,27)15-6-4-14(28-3)5-7-15/h4-7,10,12,16,25H,8-9,11H2,1-3H3,(H,20,24)/t16-/m1/s1	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	0.130	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
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50389104 (CHEMBL2064552) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C21H30FN5O9S/c1-11(2)17(20(31)24-32)27(37(33,34)14-6-4-13(35-3)5-7-14)9-12-8-26(25-23-12)21-16(22)19(30)18(29)15(10-28)36-21/h4-8,11,15-19,21,28-30,32H,9-10H2,1-3H3,(H,24,31)/t15-,16-,17-,18-,19-,21-/m1/s1	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	0.200	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

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