Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'salcius' and Initial = 'm'   

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
Scavenger mRNA-decapping enzyme (DcpS) (Homo sapiens (Human))	BDBM50232538 (5-((1-(2-fluorobenzyl)piperidin-4-yl)methoxy)quina...) Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4F)CC3)cccc2n1 Show InChI InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	7.62	n/a	4	n/a	n/a	n/a	n/a
deCODE chemistry, Inc.					Assay Description In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.				ACS Chem Biol 3: 711-22 (2008) Article DOI: 10.1021/cb800120t BindingDB Entry DOI: 10.7270/Q2Z036HN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Scavenger mRNA-decapping enzyme (DcpS) (Homo sapiens (Human))	BDBM36533 (D157555) Show SMILES Cn1ccnc1CN1CCC(COc2cccc3nc(N)nc(N)c23)CC1 Show InChI InChI=1S/C19H25N7O/c1-25-10-7-22-16(25)11-26-8-5-13(6-9-26)12-27-15-4-2-3-14-17(15)18(20)24-19(21)23-14/h2-4,7,10,13H,5-6,8-9,11-12H2,1H3,(H4,20,21,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.38	n/a	108	n/a	n/a	n/a	n/a
deCODE chemistry, Inc.					Assay Description In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.				ACS Chem Biol 3: 711-22 (2008) Article DOI: 10.1021/cb800120t BindingDB Entry DOI: 10.7270/Q2Z036HN
					More data for this Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS) (Homo sapiens (Human))	BDBM36531 (D158963) Show SMILES Nc1nc(N)c2c(OCC3CCN(CC(F)(F)F)CC3)cccc2n1 Show InChI InChI=1S/C16H20F3N5O/c17-16(18,19)9-24-6-4-10(5-7-24)8-25-12-3-1-2-11-13(12)14(20)23-15(21)22-11/h1-3,10H,4-9H2,(H4,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23.4	n/a	223	n/a	n/a	n/a	n/a
deCODE chemistry, Inc.					Assay Description In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.				ACS Chem Biol 3: 711-22 (2008) Article DOI: 10.1021/cb800120t BindingDB Entry DOI: 10.7270/Q2Z036HN
					More data for this Ligand-Target Pair
ACT1 (R335K) (Baker's yeast)	BDBM65515 (76343-93-6 | LAT-A | LatA | Latrunculin A) Show SMILES C[C@H]1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]2CSC(=O)N2)OC(=O)\C=C(C)/CC\C=C\C=C/1 Show InChI InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1	PDB GoogleScholar	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	30
Novartis Pharma AG					Assay Description Saturated ACT1 wild type (WT) as well as engineered ACT1 R183K (R183K) and ACT1 R335K (R335K) cultures were adjusted to 10 OD600 and 3 uL of serial 1...				ACS Chem Biol 12: 2264-2269 (2017) Article DOI: 10.1021/acschembio.7b00385 BindingDB Entry DOI: 10.7270/Q25B00MP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Scavenger mRNA-decapping enzyme (DcpS) (Homo sapiens (Human))	BDBM36530 (D157493) Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4Cl)CC3)cccc2n1 Show InChI InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	43.9	n/a	67	n/a	n/a	n/a	n/a
deCODE chemistry, Inc.					Assay Description In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.				ACS Chem Biol 3: 711-22 (2008) Article DOI: 10.1021/cb800120t BindingDB Entry DOI: 10.7270/Q2Z036HN
					More data for this Ligand-Target Pair				3D Structure (crystal)
ACT1 (Baker's yeast)	BDBM65515 (76343-93-6 | LAT-A | LatA | Latrunculin A) Show SMILES C[C@H]1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]2CSC(=O)N2)OC(=O)\C=C(C)/CC\C=C\C=C/1 Show InChI InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	30
Novartis Pharma AG					Assay Description Saturated ACT1 wild type (WT) as well as engineered ACT1 R183K (R183K) and ACT1 R335K (R335K) cultures were adjusted to 10 OD600 and 3 uL of serial 1...				ACS Chem Biol 12: 2264-2269 (2017) Article DOI: 10.1021/acschembio.7b00385 BindingDB Entry DOI: 10.7270/Q25B00MP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Scavenger mRNA-decapping enzyme (DcpS) (Homo sapiens (Human))	BDBM36532 (D158885) Show SMILES Nc1nc(N)c2c(OCC3CCN(CC3)c3ccccc3Cl)cccc2n1 Show InChI InChI=1S/C20H22ClN5O/c21-14-4-1-2-6-16(14)26-10-8-13(9-11-26)12-27-17-7-3-5-15-18(17)19(22)25-20(23)24-15/h1-7,13H,8-12H2,(H4,22,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	101	n/a	795	n/a	n/a	n/a	n/a
deCODE chemistry, Inc.					Assay Description In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.				ACS Chem Biol 3: 711-22 (2008) Article DOI: 10.1021/cb800120t BindingDB Entry DOI: 10.7270/Q2Z036HN
					More data for this Ligand-Target Pair
ACT1 (R183K) (Baker's yeast)	BDBM65515 (76343-93-6 | LAT-A | LatA | Latrunculin A) Show SMILES C[C@H]1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]2CSC(=O)N2)OC(=O)\C=C(C)/CC\C=C\C=C/1 Show InChI InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1	PDB GoogleScholar	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	30
Novartis Pharma AG					Assay Description Saturated ACT1 wild type (WT) as well as engineered ACT1 R183K (R183K) and ACT1 R335K (R335K) cultures were adjusted to 10 OD600 and 3 uL of serial 1...				ACS Chem Biol 12: 2264-2269 (2017) Article DOI: 10.1021/acschembio.7b00385 BindingDB Entry DOI: 10.7270/Q25B00MP
					More data for this Ligand-Target Pair				3D Structure (crystal)
ACT1 (Baker's yeast)	BDBM65506 (CHEBI:80062 | Chivosazole F | SCHEMBL1889389) Show SMILES COC1CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C(C)C(O)\C=C/C=C/c2coc(n2)C1C)C(C)C(O)CC(C)O Show InChI InChI=1S/C41H57NO8/c1-28-18-12-8-11-15-23-39(47)50-40(32(5)37(46)25-31(4)43)29(2)19-13-9-10-14-21-35(44)26-38(48-7)33(6)41-42-34(27-49-41)20-16-17-22-36(45)30(3)24-28/h8-24,27,29-33,35-38,40,43-46H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	30
Novartis Pharma AG					Assay Description Saturated ACT1 wild type (WT) as well as engineered ACT1 R183K (R183K) and ACT1 R335K (R335K) cultures were adjusted to 10 OD600 and 3 uL of serial 1...				ACS Chem Biol 12: 2264-2269 (2017) Article DOI: 10.1021/acschembio.7b00385 BindingDB Entry DOI: 10.7270/Q25B00MP
					More data for this Ligand-Target Pair
ACT1 (R335K) (Baker's yeast)	BDBM65506 (CHEBI:80062 | Chivosazole F | SCHEMBL1889389) Show SMILES COC1CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C(C)C(O)\C=C/C=C/c2coc(n2)C1C)C(C)C(O)CC(C)O Show InChI InChI=1S/C41H57NO8/c1-28-18-12-8-11-15-23-39(47)50-40(32(5)37(46)25-31(4)43)29(2)19-13-9-10-14-21-35(44)26-38(48-7)33(6)41-42-34(27-49-41)20-16-17-22-36(45)30(3)24-28/h8-24,27,29-33,35-38,40,43-46H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+	PDB GoogleScholar	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	30
Novartis Pharma AG					Assay Description Saturated ACT1 wild type (WT) as well as engineered ACT1 R183K (R183K) and ACT1 R335K (R335K) cultures were adjusted to 10 OD600 and 3 uL of serial 1...				ACS Chem Biol 12: 2264-2269 (2017) Article DOI: 10.1021/acschembio.7b00385 BindingDB Entry DOI: 10.7270/Q25B00MP
					More data for this Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS) (Homo sapiens (Human))	BDBM36529 (D156676) Show SMILES CC(=O)Nc1nc(CN2CCC(COc3cccc4nc(N)nc(N)c34)CC2)cs1 Show InChI InChI=1S/C20H25N7O2S/c1-12(28)23-20-24-14(11-30-20)9-27-7-5-13(6-8-27)10-29-16-4-2-3-15-17(16)18(21)26-19(22)25-15/h2-4,11,13H,5-10H2,1H3,(H,23,24,28)(H4,21,22,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	339	n/a	2.54E+3	n/a	n/a	n/a	n/a
deCODE chemistry, Inc.					Assay Description In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.				ACS Chem Biol 3: 711-22 (2008) Article DOI: 10.1021/cb800120t BindingDB Entry DOI: 10.7270/Q2Z036HN
					More data for this Ligand-Target Pair
ACT1 (R183K) (Baker's yeast)	BDBM65506 (CHEBI:80062 | Chivosazole F | SCHEMBL1889389) Show SMILES COC1CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C(C)C(O)\C=C/C=C/c2coc(n2)C1C)C(C)C(O)CC(C)O Show InChI InChI=1S/C41H57NO8/c1-28-18-12-8-11-15-23-39(47)50-40(32(5)37(46)25-31(4)43)29(2)19-13-9-10-14-21-35(44)26-38(48-7)33(6)41-42-34(27-49-41)20-16-17-22-36(45)30(3)24-28/h8-24,27,29-33,35-38,40,43-46H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+	PDB GoogleScholar	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	380	n/a	n/a	n/a	n/a	n/a	30
Novartis Pharma AG					Assay Description Saturated ACT1 wild type (WT) as well as engineered ACT1 R183K (R183K) and ACT1 R335K (R335K) cultures were adjusted to 10 OD600 and 3 uL of serial 1...				ACS Chem Biol 12: 2264-2269 (2017) Article DOI: 10.1021/acschembio.7b00385 BindingDB Entry DOI: 10.7270/Q25B00MP
					More data for this Ligand-Target Pair
ACT1 (R183K) (Baker's yeast)	BDBM65516 (CHEBI:84382 | CHEMBL2426321 | Chondramide C | SCHE...) Show SMILES C[C@H]1OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C\[C@H]1C)c1ccc(O)cc1 Show InChI InChI=1S/C35H44N4O6/c1-20-15-21(2)24(5)45-32(41)18-30(25-11-13-27(40)14-12-25)38-34(43)31(17-26-19-36-29-10-8-7-9-28(26)29)39(6)35(44)23(4)37-33(42)22(3)16-20/h7-15,19,21-24,30-31,36,40H,16-18H2,1-6H3,(H,37,42)(H,38,43)/b20-15+/t21-,22+,23+,24-,30-,31-/m1/s1	PDB GoogleScholar	CHEBI CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.19E+4	n/a	n/a	n/a	n/a	n/a	30
Novartis Pharma AG					Assay Description Saturated ACT1 wild type (WT) as well as engineered ACT1 R183K (R183K) and ACT1 R335K (R335K) cultures were adjusted to 10 OD600 and 3 uL of serial 1...				ACS Chem Biol 12: 2264-2269 (2017) Article DOI: 10.1021/acschembio.7b00385 BindingDB Entry DOI: 10.7270/Q25B00MP
					More data for this Ligand-Target Pair
ACT1 (R335K) (Baker's yeast)	BDBM65516 (CHEBI:84382 | CHEMBL2426321 | Chondramide C | SCHE...) Show SMILES C[C@H]1OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C\[C@H]1C)c1ccc(O)cc1 Show InChI InChI=1S/C35H44N4O6/c1-20-15-21(2)24(5)45-32(41)18-30(25-11-13-27(40)14-12-25)38-34(43)31(17-26-19-36-29-10-8-7-9-28(26)29)39(6)35(44)23(4)37-33(42)22(3)16-20/h7-15,19,21-24,30-31,36,40H,16-18H2,1-6H3,(H,37,42)(H,38,43)/b20-15+/t21-,22+,23+,24-,30-,31-/m1/s1	PDB GoogleScholar	CHEBI CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.51E+4	n/a	n/a	n/a	n/a	n/a	30
Novartis Pharma AG					Assay Description Saturated ACT1 wild type (WT) as well as engineered ACT1 R183K (R183K) and ACT1 R335K (R335K) cultures were adjusted to 10 OD600 and 3 uL of serial 1...				ACS Chem Biol 12: 2264-2269 (2017) Article DOI: 10.1021/acschembio.7b00385 BindingDB Entry DOI: 10.7270/Q25B00MP
					More data for this Ligand-Target Pair
ACT1 (Baker's yeast)	BDBM65516 (CHEBI:84382 | CHEMBL2426321 | Chondramide C | SCHE...) Show SMILES C[C@H]1OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C\[C@H]1C)c1ccc(O)cc1 Show InChI InChI=1S/C35H44N4O6/c1-20-15-21(2)24(5)45-32(41)18-30(25-11-13-27(40)14-12-25)38-34(43)31(17-26-19-36-29-10-8-7-9-28(26)29)39(6)35(44)23(4)37-33(42)22(3)16-20/h7-15,19,21-24,30-31,36,40H,16-18H2,1-6H3,(H,37,42)(H,38,43)/b20-15+/t21-,22+,23+,24-,30-,31-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEBI CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.67E+4	n/a	n/a	n/a	n/a	n/a	30
Novartis Pharma AG					Assay Description Saturated ACT1 wild type (WT) as well as engineered ACT1 R183K (R183K) and ACT1 R335K (R335K) cultures were adjusted to 10 OD600 and 3 uL of serial 1...				ACS Chem Biol 12: 2264-2269 (2017) Article DOI: 10.1021/acschembio.7b00385 BindingDB Entry DOI: 10.7270/Q25B00MP
					More data for this Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS) (Homo sapiens (Human))	BDBM36535 (D157554) Show SMILES Nc1nc(N)c2c(OCC3CCN(CC4CCNCC4)CC3)cccc2n1 Show InChI InChI=1S/C20H30N6O/c21-19-18-16(24-20(22)25-19)2-1-3-17(18)27-13-15-6-10-26(11-7-15)12-14-4-8-23-9-5-14/h1-3,14-15,23H,4-13H2,(H4,21,22,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	921	n/a	n/a	n/a	n/a
deCODE chemistry, Inc.					Assay Description In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.				ACS Chem Biol 3: 711-22 (2008) Article DOI: 10.1021/cb800120t BindingDB Entry DOI: 10.7270/Q2Z036HN
					More data for this Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS) (Homo sapiens (Human))	BDBM36534 (D156095) Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1 Show InChI InChI=1S/C21H23Cl2N5O/c22-15-5-4-14(10-16(15)23)11-28-8-6-13(7-9-28)12-29-18-3-1-2-17-19(18)20(24)27-21(25)26-17/h1-5,10,13H,6-9,11-12H2,(H4,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	104	n/a	n/a	n/a	n/a
deCODE chemistry, Inc.					Assay Description In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.				ACS Chem Biol 3: 711-22 (2008) Article DOI: 10.1021/cb800120t BindingDB Entry DOI: 10.7270/Q2Z036HN
					More data for this Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS) (Homo sapiens (Human))	BDBM36536 (D153215) Show SMILES Nc1nc(N)c2c(COc3ccccc3I)cccc2n1 Show InChI InChI=1S/C15H13IN4O/c16-10-5-1-2-7-12(10)21-8-9-4-3-6-11-13(9)14(17)20-15(18)19-11/h1-7H,8H2,(H4,17,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	243	n/a	n/a	n/a	n/a
deCODE chemistry, Inc.					Assay Description In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.				ACS Chem Biol 3: 711-22 (2008) Article DOI: 10.1021/cb800120t BindingDB Entry DOI: 10.7270/Q2Z036HN
					More data for this Ligand-Target Pair