Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 8188   

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
Lysosomal Pro-X carboxypeptidase (Homo sapiens (Human))	BDBM235953 (US9365539, 33) Show SMILES COC(=O)C(CN1CCC(CC1)c1cc(nn1-c1ncccn1)-c1ccc(F)cc1)c1ccccc1 Show InChI InChI=1S/C28H28FN5O2/c1-36-27(35)24(20-6-3-2-4-7-20)19-33-16-12-22(13-17-33)26-18-25(21-8-10-23(29)11-9-21)32-34(26)28-30-14-5-15-31-28/h2-11,14-15,18,22,24H,12-13,16-17,19H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0350	n/a	n/a	n/a	n/a	5.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The assay was run in a 384-well microliter plate at 37° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or ...				US Patent US9365539 (2016) BindingDB Entry DOI: 10.7270/Q22B8WXK
					More data for this Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase (Homo sapiens (Human))	BDBM235950 (US9365539, 1) Show SMILES Clc1ccc(cc1)-c1cc(C2CCN(CCc3ccccc3)CC2)n(n1)-c1ncccn1 Show InChI InChI=1S/C26H26ClN5/c27-23-9-7-21(8-10-23)24-19-25(32(30-24)26-28-14-4-15-29-26)22-12-17-31(18-13-22)16-11-20-5-2-1-3-6-20/h1-10,14-15,19,22H,11-13,16-18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0510	n/a	n/a	n/a	n/a	5.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The assay was run in a 384-well microliter plate at 37° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or ...				US Patent US9365539 (2016) BindingDB Entry DOI: 10.7270/Q22B8WXK
					More data for this Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase (Homo sapiens (Human))	BDBM235955 (US9365539, 36) Show SMILES OC(CN1CCC(CC1)c1cc(nn1-c1ncccn1)-c1ccc(Cl)cc1)c1ccccc1 Show InChI InChI=1S/C26H26ClN5O/c27-22-9-7-19(8-10-22)23-17-24(32(30-23)26-28-13-4-14-29-26)20-11-15-31(16-12-20)18-25(33)21-5-2-1-3-6-21/h1-10,13-14,17,20,25,33H,11-12,15-16,18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.310	n/a	n/a	n/a	n/a	5.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The assay was run in a 384-well microliter plate at 37° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or ...				US Patent US9365539 (2016) BindingDB Entry DOI: 10.7270/Q22B8WXK
					More data for this Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase (Homo sapiens (Human))	BDBM235954 (US9365539, 34) Show SMILES OC(=O)C(CN1CCC(CC1)c1cc(nn1-c1ncccn1)-c1ccc(F)cc1)c1ccccc1 Show InChI InChI=1S/C27H26FN5O2/c28-22-9-7-20(8-10-22)24-17-25(33(31-24)27-29-13-4-14-30-27)21-11-15-32(16-12-21)18-23(26(34)35)19-5-2-1-3-6-19/h1-10,13-14,17,21,23H,11-12,15-16,18H2,(H,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.510	n/a	n/a	n/a	n/a	5.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The assay was run in a 384-well microliter plate at 37° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or ...				US Patent US9365539 (2016) BindingDB Entry DOI: 10.7270/Q22B8WXK
					More data for this Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase (Homo sapiens (Human))	BDBM235958 (US9365539, 68) Show SMILES Fc1ccc(cc1)-c1cc(C2CCN(CC2)C(=O)Cc2ccccc2C(F)(F)F)n(n1)-c1ncccn1 Show InChI InChI=1S/C27H23F4N5O/c28-21-8-6-18(7-9-21)23-17-24(36(34-23)26-32-12-3-13-33-26)19-10-14-35(15-11-19)25(37)16-20-4-1-2-5-22(20)27(29,30)31/h1-9,12-13,17,19H,10-11,14-16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.28	n/a	n/a	n/a	n/a	5.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The assay was run in a 384-well microliter plate at 37° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or ...				US Patent US9365539 (2016) BindingDB Entry DOI: 10.7270/Q22B8WXK
					More data for this Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase (Homo sapiens (Human))	BDBM235959 (US9365539, 81) Show SMILES CO[C@@H](CN1CCC(CC1)c1nc(nn1-c1ncccn1)-c1ccc(F)cc1)c1ccccc1 |r| Show InChI InChI=1S/C26H27FN6O/c1-34-23(19-6-3-2-4-7-19)18-32-16-12-21(13-17-32)25-30-24(20-8-10-22(27)11-9-20)31-33(25)26-28-14-5-15-29-26/h2-11,14-15,21,23H,12-13,16-18H2,1H3/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.58	n/a	n/a	n/a	n/a	5.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The assay was run in a 384-well microliter plate at 37° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or ...				US Patent US9365539 (2016) BindingDB Entry DOI: 10.7270/Q22B8WXK
					More data for this Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase (Homo sapiens (Human))	BDBM235957 (US9365539, 60) Show SMILES CS(=O)(=O)N1CCC(C1)N1CCC(CC1)c1cc(nn1-c1ccccc1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C25H29ClN4O2S/c1-33(31,32)29-16-13-23(18-29)28-14-11-20(12-15-28)25-17-24(19-7-9-21(26)10-8-19)27-30(25)22-5-3-2-4-6-22/h2-10,17,20,23H,11-16,18H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	21.1	n/a	n/a	n/a	n/a	5.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The assay was run in a 384-well microliter plate at 37° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or ...				US Patent US9365539 (2016) BindingDB Entry DOI: 10.7270/Q22B8WXK
					More data for this Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase (Homo sapiens (Human))	BDBM235960 (US9365539, 82) Show SMILES Fc1ccc(cc1)-c1nc(C2C3CN(CCc4ccccc4)CC23)n(n1)-c1ncccn1 Show InChI InChI=1S/C25H23FN6/c26-19-9-7-18(8-10-19)23-29-24(32(30-23)25-27-12-4-13-28-25)22-20-15-31(16-21(20)22)14-11-17-5-2-1-3-6-17/h1-10,12-13,20-22H,11,14-16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	28.6	n/a	n/a	n/a	n/a	5.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The assay was run in a 384-well microliter plate at 37° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or ...				US Patent US9365539 (2016) BindingDB Entry DOI: 10.7270/Q22B8WXK
					More data for this Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase (Homo sapiens (Human))	BDBM235952 (US9365539, 26) Show SMILES CCn1nc(cc1C1CCN(CCc2ccccc2)CC1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C24H28ClN3/c1-2-28-24(18-23(26-28)20-8-10-22(25)11-9-20)21-13-16-27(17-14-21)15-12-19-6-4-3-5-7-19/h3-11,18,21H,2,12-17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	31.8	n/a	n/a	n/a	n/a	5.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The assay was run in a 384-well microliter plate at 37° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or ...				US Patent US9365539 (2016) BindingDB Entry DOI: 10.7270/Q22B8WXK
					More data for this Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase (Homo sapiens (Human))	BDBM235951 (US9365539, 13) Show SMILES Clc1ccc(cc1)-c1cc(nn1-c1ccncn1)C1CCN(CCc2ccccc2)CC1 Show InChI InChI=1S/C26H26ClN5/c27-23-8-6-22(7-9-23)25-18-24(30-32(25)26-10-14-28-19-29-26)21-12-16-31(17-13-21)15-11-20-4-2-1-3-5-20/h1-10,14,18-19,21H,11-13,15-17H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	38.4	n/a	n/a	n/a	n/a	5.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The assay was run in a 384-well microliter plate at 37° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or ...				US Patent US9365539 (2016) BindingDB Entry DOI: 10.7270/Q22B8WXK
					More data for this Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase (Homo sapiens (Human))	BDBM235956 (US9365539, 48) Show SMILES Clc1ccc(cc1)-c1cc(C2CCN(CC2)c2ccc(cn2)S(=O)(=O)N2CCOCC2)n(n1)-c1ncccn1 Show InChI InChI=1S/C27H28ClN7O3S/c28-22-4-2-20(3-5-22)24-18-25(35(32-24)27-29-10-1-11-30-27)21-8-12-33(13-9-21)26-7-6-23(19-31-26)39(36,37)34-14-16-38-17-15-34/h1-7,10-11,18-19,21H,8-9,12-17H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	80.2	n/a	n/a	n/a	n/a	5.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The assay was run in a 384-well microliter plate at 37° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or ...				US Patent US9365539 (2016) BindingDB Entry DOI: 10.7270/Q22B8WXK
					More data for this Ligand-Target Pair