Compile Data Set for Download or QSAR

Found 1503 hits with Last Name = 'rogel' 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
Collagenase 3 (Homo sapiens (Human))	BDBM50357018 (CHEMBL1914483) Show SMILES CC(C)CCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1ccc2OCCOc2c1 |r| Show InChI InChI=1S/C18H28N2O6S/c1-12(2)7-8-20(17(13(3)4)18(21)19-22)27(23,24)14-5-6-15-16(11-14)26-10-9-25-15/h5-6,11-13,17,22H,7-10H2,1-4H3,(H,19,21)/t17-/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	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50357046 (CHEMBL1916834) Show SMILES CCc1ccc2cc(ccc2c1)S(=O)(=O)N(CCC(C)C)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C22H32N2O4S/c1-6-17-7-8-19-14-20(10-9-18(19)13-17)29(27,28)24(12-11-15(2)3)21(16(4)5)22(25)23-26/h7-10,13-16,21,26H,6,11-12H2,1-5H3,(H,23,25)/t21-/m1/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	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50357017 (CHEMBL1916839) Show SMILES CC(C)CCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1ccc2OCCc2c1 |r| Show InChI InChI=1S/C18H28N2O5S/c1-12(2)7-9-20(17(13(3)4)18(21)19-22)26(23,24)15-5-6-16-14(11-15)8-10-25-16/h5-6,11-13,17,22H,7-10H2,1-4H3,(H,19,21)/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50357029 (CHEMBL1916653) Show SMILES CC(C)CCN([C@H](CC(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C21H30N2O4S/c1-15(2)11-12-23(20(13-16(3)4)21(24)22-25)28(26,27)19-10-9-17-7-5-6-8-18(17)14-19/h5-10,14-16,20,25H,11-13H2,1-4H3,(H,22,24)/t20-/m1/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	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50357036 (CHEMBL1916661) Show SMILES CC(C)CCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1ccc2cc(O)ccc2c1 |r| Show InChI InChI=1S/C20H28N2O5S/c1-13(2)9-10-22(19(14(3)4)20(24)21-25)28(26,27)18-8-6-15-11-17(23)7-5-16(15)12-18/h5-8,11-14,19,23,25H,9-10H2,1-4H3,(H,21,24)/t19-/m1/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	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM50400274 (CHEMBL2180765 | US9085555, 373) Show SMILES NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCC#N)ccc12 |r| Show InChI InChI=1S/C25H22ClFN6O4/c26-17-3-1-2-13(22(17)27)11-30-23(34)21-9-14-8-20(14)33(21)25(36)31-18-12-32(24(29)35)19-5-4-15(10-16(18)19)37-7-6-28/h1-5,10,12,14,20-21H,7-9,11H2,(H2,29,35)(H,30,34)(H,31,36)/t14-,20-,21+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Collagenase 3 (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 NCI pathway 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	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50357038 (CHEMBL1916663) Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N(CCC(C)C)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C21H30N2O5S/c1-14(2)10-11-23(20(15(3)4)21(24)22-25)29(26,27)19-9-7-16-12-18(28-5)8-6-17(16)13-19/h6-9,12-15,20,25H,10-11H2,1-5H3,(H,22,24)/t20-/m1/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	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50357030 (CHEMBL1916654) Show SMILES CC(C)CCN([C@H](CO)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C18H24N2O5S/c1-13(2)9-10-20(17(12-21)18(22)19-23)26(24,25)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11,13,17,21,23H,9-10,12H2,1-2H3,(H,19,22)/t17-/m1/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	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50357050 (CHEMBL1916838) Show SMILES CC(C)CCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1ccc2sccc2c1 |r| Show InChI InChI=1S/C18H26N2O4S2/c1-12(2)7-9-20(17(13(3)4)18(21)19-22)26(23,24)15-5-6-16-14(11-15)8-10-25-16/h5-6,8,10-13,17,22H,7,9H2,1-4H3,(H,19,21)/t17-/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	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					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	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP2				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50386482 (CHEMBL2048059) Show SMILES CC(C)(CO)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 |r| Show InChI InChI=1S/C26H31F7N2O5S/c1-24(2,13-36)17-5-3-4-14(7-17)10-35-19-12-41(38,39)11-16(22(19)37)6-15-8-18(27)21(34)20(9-15)40-23(25(28,29)30)26(31,32)33/h3-5,7-9,16,19,22-23,35-37H,6,10-13,34H2,1-2H3/t16-,19+,22+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis				J Med Chem 55: 3364-86 (2012) Article DOI: 10.1021/jm300069y BindingDB Entry DOI: 10.7270/Q2P55PJW
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50357022 (CHEMBL1916646) Show SMILES CC(C)[C@@H](N(CCc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1)C(=O)NO |r| Show InChI InChI=1S/C23H26N2O4S/c1-17(2)22(23(26)24-27)25(15-14-18-8-4-3-5-9-18)30(28,29)21-13-12-19-10-6-7-11-20(19)16-21/h3-13,16-17,22,27H,14-15H2,1-2H3,(H,24,26)/t22-/m1/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	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16047 ((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis				J Med Chem 55: 3364-86 (2012) Article DOI: 10.1021/jm300069y BindingDB Entry DOI: 10.7270/Q2P55PJW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50386487 (CHEMBL2048047) Show SMILES CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 |r| Show InChI InChI=1S/C26H31F7N2O4S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-40(37,38)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)39-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19+,22+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis				J Med Chem 55: 3364-86 (2012) Article DOI: 10.1021/jm300069y BindingDB Entry DOI: 10.7270/Q2P55PJW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50386513 (CHEMBL2048051) Show SMILES CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F |r| Show InChI InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/t19-,22+,24-,26+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis				J Med Chem 55: 3364-86 (2012) Article DOI: 10.1021/jm300069y BindingDB Entry DOI: 10.7270/Q2P55PJW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50386515 (CHEMBL2048053) Show SMILES COC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F |r| Show InChI InChI=1S/C27H36F4N2O5S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-39(35,36)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)38-23(13-37-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis				J Med Chem 55: 3364-86 (2012) Article DOI: 10.1021/jm300069y BindingDB Entry DOI: 10.7270/Q2P55PJW
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM50400273 (CHEMBL2180764 | US9085555, 375) Show SMILES C[C@@]1(F)C[C@H](N(C1)C(=O)Nc1cn(C(N)=O)c2ccc(OCC(O)=O)cc12)C(=O)NCc1cccc(Cl)c1F |r| Show InChI InChI=1S/C25H24ClF2N5O6/c1-25(28)8-19(22(36)30-9-13-3-2-4-16(26)21(13)27)33(12-25)24(38)31-17-10-32(23(29)37)18-6-5-14(7-15(17)18)39-11-20(34)35/h2-7,10,19H,8-9,11-12H2,1H3,(H2,29,37)(H,30,36)(H,31,38)(H,34,35)/t19-,25+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50386481 (CHEMBL2048058) Show SMILES CC(C)(O)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 |r| Show InChI InChI=1S/C25H29F7N2O5S/c1-23(2,36)16-5-3-4-13(7-16)10-34-18-12-40(37,38)11-15(21(18)35)6-14-8-17(26)20(33)19(9-14)39-22(24(27,28)29)25(30,31)32/h3-5,7-9,15,18,21-22,34-36H,6,10-12,33H2,1-2H3/t15-,18+,21+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis				J Med Chem 55: 3364-86 (2012) Article DOI: 10.1021/jm300069y BindingDB Entry DOI: 10.7270/Q2P55PJW
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50357026 (CHEMBL1916650) Show SMILES CC(C)[C@@H](N(Cc1ccccn1)S(=O)(=O)c1ccc2ccccc2c1)C(=O)NO |r| Show InChI InChI=1S/C21H23N3O4S/c1-15(2)20(21(25)23-26)24(14-18-9-5-6-12-22-18)29(27,28)19-11-10-16-7-3-4-8-17(16)13-19/h3-13,15,20,26H,14H2,1-2H3,(H,23,25)/t20-/m1/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	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50357034 (CHEMBL1916658) Show SMILES CC(C)CCN([C@H](COC(C)(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C22H32N2O5S/c1-16(2)12-13-24(20(21(25)23-26)15-29-22(3,4)5)30(27,28)19-11-10-17-8-6-7-9-18(17)14-19/h6-11,14,16,20,26H,12-13,15H2,1-5H3,(H,23,25)/t20-/m1/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	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50357054 (CHEMBL1916642) Show SMILES CC(C)[C@@H](N(C)S(=O)(=O)c1ccc2ccccc2c1)C(=O)NO |r| Show InChI InChI=1S/C16H20N2O4S/c1-11(2)15(16(19)17-20)18(3)23(21,22)14-9-8-12-6-4-5-7-13(12)10-14/h4-11,15,20H,1-3H3,(H,17,19)/t15-/m1/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	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50386512 (CHEMBL2048050) Show SMILES C[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F |r| Show InChI InChI=1S/C26H34F4N2O4S/c1-15(26(28,29)30)36-22-11-17(10-20(27)23(22)31)8-18-13-37(34,35)14-21(24(18)33)32-12-16-6-5-7-19(9-16)25(2,3)4/h5-7,9-11,15,18,21,24,32-33H,8,12-14,31H2,1-4H3/t15-,18-,21+,24+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis				J Med Chem 55: 3364-86 (2012) Article DOI: 10.1021/jm300069y BindingDB Entry DOI: 10.7270/Q2P55PJW
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM170738 (US9085555, 166) Show SMILES NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 |r| Show InChI InChI=1S/C23H21ClFN5O3/c24-15-6-3-4-12(20(15)25)10-27-21(31)19-9-13-8-18(13)30(19)23(33)28-16-11-29(22(26)32)17-7-2-1-5-14(16)17/h1-7,11,13,18-19H,8-10H2,(H2,26,32)(H,27,31)(H,28,33)/t13?,18?,19-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50357020 (CHEMBL1916644) Show SMILES CC(C)CCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H28N2O4S/c1-14(2)11-12-22(19(15(3)4)20(23)21-24)27(25,26)18-10-9-16-7-5-6-8-17(16)13-18/h5-10,13-15,19,24H,11-12H2,1-4H3,(H,21,23)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50357018 (CHEMBL1914483) Show SMILES CC(C)CCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1ccc2OCCOc2c1 |r| Show InChI InChI=1S/C18H28N2O6S/c1-12(2)7-8-20(17(13(3)4)18(21)19-22)27(23,24)14-5-6-15-16(11-14)26-10-9-25-15/h5-6,11-13,17,22H,7-10H2,1-4H3,(H,19,21)/t17-/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	3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP2				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM50400275 (CHEMBL2180766 | US9085555, 127) Show SMILES CC(C)(C)OC(=O)Cc1ccc2c(NC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)cn(C(N)=O)c2c1 |r| Show InChI InChI=1S/C29H31ClFN5O5/c1-29(2,3)41-24(37)10-15-7-8-18-20(14-35(27(32)39)22(18)9-15)34-28(40)36-21-11-17(21)12-23(36)26(38)33-13-16-5-4-6-19(30)25(16)31/h4-9,14,17,21,23H,10-13H2,1-3H3,(H2,32,39)(H,33,38)(H,34,40)/t17-,21-,23+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM254483 (US9468661, 61) Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(OCc3ncn(C)n3)ccc12)[C@H]1CC1(Cl)Cl |r| Show InChI InChI=1S/C26H29Cl2N7O4/c1-13(18-9-26(18,27)28)30-25(38)21-7-15-6-20(15)35(21)23(37)10-34-19-5-4-16(8-17(19)24(32-34)14(2)36)39-11-22-29-12-33(3)31-22/h4-5,8,12-13,15,18,20-21H,6-7,9-11H2,1-3H3,(H,30,38)/t13-,15-,18-,20-,21+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description Method 1: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compoun...				US Patent US9468661 (2016) BindingDB Entry DOI: 10.7270/Q23N22B5
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM254486 (US9468661, 64) Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(OCc3cc(C)[nH]n3)ccc12)[C@H]1CC1(Cl)Cl |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description Method 1: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compoun...				US Patent US9468661 (2016) BindingDB Entry DOI: 10.7270/Q23N22B5
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM254498 (US9468661, 109 | US9468661, 76) Show SMILES CC1[C@@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(OCc4ncccn4)ccc23)C1(Cl)Cl |r| Show InChI InChI=1S/C27H28Cl2N6O4/c1-14-19(27(14,28)29)11-32-26(38)22-9-16-8-21(16)35(22)24(37)12-34-20-5-4-17(10-18(20)25(33-34)15(2)36)39-13-23-30-6-3-7-31-23/h3-7,10,14,16,19,21-22H,8-9,11-13H2,1-2H3,(H,32,38)/t14?,16-,19-,21-,22+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description Method 1: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compoun...				US Patent US9468661 (2016) BindingDB Entry DOI: 10.7270/Q23N22B5
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM171305 (US9085555, 735) Show SMILES CCc1cc2c(nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c2cn1)C(N)=O |r| Show InChI InChI=1S/C22H22BrN7O3/c1-2-12-8-13-16(9-25-12)29(28-20(13)21(24)32)10-19(31)30-14-6-11(14)7-15(30)22(33)27-18-5-3-4-17(23)26-18/h3-5,8-9,11,14-15H,2,6-7,10H2,1H3,(H2,24,32)(H,26,27,33)/t11-,14-,15+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM171311 (US9085555, 741 | US9085555, 757) Show SMILES CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccccc12 |r| Show InChI InChI=1S/C21H19BrN6O3/c1-11(29)20-13-4-2-3-5-14(13)27(26-20)10-19(30)28-15-6-12(15)7-16(28)21(31)25-18-9-23-8-17(22)24-18/h2-5,8-9,12,15-16H,6-7,10H2,1H3,(H,24,25,31)/t12-,15-,16+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM171262 (US9085555, 692) Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 |r| Show InChI InChI=1S/C23H21ClFN5O3/c24-15-6-3-4-12(20(15)25)10-27-23(33)18-9-13-8-17(13)30(18)19(31)11-29-16-7-2-1-5-14(16)21(28-29)22(26)32/h1-7,13,17-18H,8-11H2,(H2,26,32)(H,27,33)/t13-,17-,18+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM171267 (US9085555, 697) Show SMILES CCc1cc2c(nn(CC(=O)N3C[C@H](F)[C@@H](OC)[C@H]3C(=O)NCc3cccc(Cl)c3F)c2cn1)C(N)=O |r| Show InChI InChI=1S/C24H25ClF2N6O4/c1-3-13-7-14-17(9-29-13)33(31-20(14)23(28)35)11-18(34)32-10-16(26)22(37-2)21(32)24(36)30-8-12-5-4-6-15(25)19(12)27/h4-7,9,16,21-22H,3,8,10-11H2,1-2H3,(H2,28,35)(H,30,36)/t16-,21-,22+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM170864 (US9085555, 292) Show SMILES COc1ccc2n(cc(NC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)C(N)=O |r| Show InChI InChI=1S/C23H22ClF2N5O4/c1-35-14-5-6-18-15(8-14)17(11-30(18)22(27)33)29-23(34)31-10-13(25)7-19(31)21(32)28-9-12-3-2-4-16(24)20(12)26/h2-6,8,11,13,19H,7,9-10H2,1H3,(H2,27,33)(H,28,32)(H,29,34)/t13-,19+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM170890 (US9085555, 318) Show SMILES COC(=O)COc1ccc2n(cc(NC(=O)N3C[C@](C)(F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)C(N)=O |r| Show InChI InChI=1S/C26H26ClF2N5O6/c1-26(29)9-20(23(36)31-10-14-4-3-5-17(27)22(14)28)34(13-26)25(38)32-18-11-33(24(30)37)19-7-6-15(8-16(18)19)40-12-21(35)39-2/h3-8,11,20H,9-10,12-13H2,1-2H3,(H2,30,37)(H,31,36)(H,32,38)/t20-,26+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM170943 (US9085555, 371) Show SMILES NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12 |r| Show InChI InChI=1S/C23H21ClFN5O4/c24-15-3-1-2-11(20(15)25)9-27-21(32)19-7-12-6-18(12)30(19)23(34)28-16-10-29(22(26)33)17-5-4-13(31)8-14(16)17/h1-5,8,10,12,18-19,31H,6-7,9H2,(H2,26,33)(H,27,32)(H,28,34)/t12-,18-,19+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM170945 (US9085555, 374) Show SMILES NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCC(O)=O)ccc12 |r| Show InChI InChI=1S/C25H23ClFN5O6/c26-16-3-1-2-12(22(16)27)9-29-23(35)20-7-13-6-19(13)32(20)25(37)30-17-10-31(24(28)36)18-5-4-14(8-15(17)18)38-11-21(33)34/h1-5,8,10,13,19-20H,6-7,9,11H2,(H2,28,36)(H,29,35)(H,30,37)(H,33,34)/t13-,19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50357035 (CHEMBL1916660) Show SMILES CC(C)CCN([C@H](C(C)O)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C19H26N2O5S/c1-13(2)10-11-21(18(14(3)22)19(23)20-24)27(25,26)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12-14,18,22,24H,10-11H2,1-3H3,(H,20,23)/t14?,18-/m1/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	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50357040 (CHEMBL1916665) Show SMILES CCOc1ccc2cc(ccc2c1)S(=O)(=O)N(CCC(C)C)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C22H32N2O5S/c1-6-29-19-9-7-18-14-20(10-8-17(18)13-19)30(27,28)24(12-11-15(2)3)21(16(4)5)22(25)23-26/h7-10,13-16,21,26H,6,11-12H2,1-5H3,(H,23,25)/t21-/m1/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	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 21: 6440-5 (2011) Article DOI: 10.1016/j.bmcl.2011.08.087 BindingDB Entry DOI: 10.7270/Q2TQ61ZJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50386516 (CHEMBL2048054) Show SMILES COCCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F |r| Show InChI InChI=1S/C29H40F4N2O6S/c1-28(2,3)21-7-5-6-18(11-21)14-35-23-17-42(37,38)16-20(27(23)36)10-19-12-22(30)26(34)24(13-19)41-25(29(31,32)33)15-40-9-8-39-4/h5-7,11-13,20,23,25,27,35-36H,8-10,14-17,34H2,1-4H3/t20-,23+,25-,27+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis				J Med Chem 55: 3364-86 (2012) Article DOI: 10.1021/jm300069y BindingDB Entry DOI: 10.7270/Q2P55PJW
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM254471 (US9468661, 49) Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccc(Cl)cc12)[C@H]1CC1(Cl)Cl |r| Show InChI InChI=1S/C21H22Cl3N5O3/c1-9(13-7-21(13,23)24)26-20(32)16-5-10-4-14(10)29(16)17(30)8-28-15-6-11(22)2-3-12(15)18(27-28)19(25)31/h2-3,6,9-10,13-14,16H,4-5,7-8H2,1H3,(H2,25,31)(H,26,32)/t9-,10-,13-,14-,16+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description Method 1: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compoun...				US Patent US9468661 (2016) BindingDB Entry DOI: 10.7270/Q23N22B5
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM254475 (US9468661, 53) Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(OCc3ncccn3)c(C)cc12)[C@H]1CC1(Cl)Cl |r| Show InChI InChI=1S/C28H30Cl2N6O4/c1-14-7-21-18(10-23(14)40-13-24-31-5-4-6-32-24)26(16(3)37)34-35(21)12-25(38)36-20-8-17(20)9-22(36)27(39)33-15(2)19-11-28(19,29)30/h4-7,10,15,17,19-20,22H,8-9,11-13H2,1-3H3,(H,33,39)/t15-,17-,19-,20-,22+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description Method 1: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compoun...				US Patent US9468661 (2016) BindingDB Entry DOI: 10.7270/Q23N22B5
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM254488 (US9468661, 66) Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(OCc3ccn(C)n3)ccc12)[C@H]1CC1(Cl)Cl |r| Show InChI InChI=1S/C27H30Cl2N6O4/c1-14(20-11-27(20,28)29)30-26(38)23-9-16-8-22(16)35(23)24(37)12-34-21-5-4-18(10-19(21)25(32-34)15(2)36)39-13-17-6-7-33(3)31-17/h4-7,10,14,16,20,22-23H,8-9,11-13H2,1-3H3,(H,30,38)/t14-,16-,20-,22-,23+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description Method 1: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compoun...				US Patent US9468661 (2016) BindingDB Entry DOI: 10.7270/Q23N22B5
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM171304 (US9085555, 734) Show SMILES Cc1cc2c(nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c2cn1)C(N)=O |r| Show InChI InChI=1S/C21H20BrN7O3/c1-10-5-12-15(8-24-10)28(27-19(12)20(23)31)9-18(30)29-13-6-11(13)7-14(29)21(32)26-17-4-2-3-16(22)25-17/h2-5,8,11,13-14H,6-7,9H2,1H3,(H2,23,31)(H,25,26,32)/t11-,13-,14+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM171314 (US9085555, 744) Show SMILES C[C@]12C[C@H]1N([C@@H](C2)C(=O)Nc1cccc(Br)n1)C(=O)Cn1nc(C(N)=O)c2ccccc12 |r| Show InChI InChI=1S/C22H21BrN6O3/c1-22-9-14(21(32)26-17-8-4-7-16(23)25-17)29(15(22)10-22)18(30)11-28-13-6-3-2-5-12(13)19(27-28)20(24)31/h2-8,14-15H,9-11H2,1H3,(H2,24,31)(H,25,26,32)/t14-,15+,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM170701 (US9085555, 129) Show SMILES CC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc12 |r| Show InChI InChI=1S/C25H24ClFN4O4/c1-13(33)30-11-18(15-5-2-3-8-20(15)30)29-25(35)31-21-9-14(21)10-22(31)24(34)28-19(12-32)16-6-4-7-17(26)23(16)27/h2-8,11,14,19,21-22,32H,9-10,12H2,1H3,(H,28,34)(H,29,35)/t14-,19-,21-,22+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM171319 (US9085555, 749) Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(Cl)ccc12 |r| Show InChI InChI=1S/C21H18BrClN6O3/c22-16-2-1-3-17(25-16)26-21(32)15-7-10-6-13(10)29(15)18(30)9-28-14-8-11(23)4-5-12(14)19(27-28)20(24)31/h1-5,8,10,13,15H,6-7,9H2,(H2,24,31)(H,25,26,32)/t10-,13-,15+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM171334 (US9085555, 764) Show SMILES NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 |r| Show InChI InChI=1S/C20H18BrFN6O3/c21-16-6-3-7-17(25-16)26-18(29)15-8-11(22)9-28(15)20(31)24-13-10-27(19(23)30)14-5-2-1-4-12(13)14/h1-7,10-11,15H,8-9H2,(H2,23,30)(H,24,31)(H,25,26,29)/t11-,15+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM170872 (US9085555, 300) Show SMILES COc1ccc2n(cc(NC(=O)N3C4CC4C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)C(N)=O |r| Show InChI InChI=1S/C24H23ClFN5O4/c1-35-14-5-6-18-15(9-14)17(11-30(18)23(27)33)29-24(34)31-19-7-13(19)8-20(31)22(32)28-10-12-3-2-4-16(25)21(12)26/h2-6,9,11,13,19-20H,7-8,10H2,1H3,(H2,27,33)(H,28,32)(H,29,34)/t13?,19?,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...				US Patent US9085555 (2015) BindingDB Entry DOI: 10.7270/Q2RN36MP
					More data for this Ligand-Target Pair

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