Compile Data Set for Download or QSAR

Found 5 hits of ic50 for monomerid = 50070032   

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
Thymidylate synthase (Homo sapiens (Human))	BDBM50070032 (CHEMBL3407790) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O |r| Show InChI InChI=1S/C40H63N9O15S/c1-19(2)13-26(36(59)47-28(40(63)64)15-21-5-7-22(52)8-6-21)45-34(57)24(9-11-31(42)53)44-39(62)30(18-65)49-38(61)29(17-51)48-37(60)27(14-20(3)4)46-35(58)25(10-12-32(54)55)43-33(56)23(41)16-50/h5-8,19-20,23-30,50-52,65H,9-18,41H2,1-4H3,(H2,42,53)(H,43,56)(H,44,62)(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,61)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,29-,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibition of His-tagged human thymidylate synthase Y202A mutant after 1 hr by UV-visible spectrophotometry				J Med Chem 58: 1012-8 (2015) Article DOI: 10.1021/jm5011176 BindingDB Entry DOI: 10.7270/Q2N87CH6
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50070032 (CHEMBL3407790) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O |r| Show InChI InChI=1S/C40H63N9O15S/c1-19(2)13-26(36(59)47-28(40(63)64)15-21-5-7-22(52)8-6-21)45-34(57)24(9-11-31(42)53)44-39(62)30(18-65)49-38(61)29(17-51)48-37(60)27(14-20(3)4)46-35(58)25(10-12-32(54)55)43-33(56)23(41)16-50/h5-8,19-20,23-30,50-52,65H,9-18,41H2,1-4H3,(H2,42,53)(H,43,56)(H,44,62)(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,61)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,29-,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry				J Med Chem 58: 1012-8 (2015) Article DOI: 10.1021/jm5011176 BindingDB Entry DOI: 10.7270/Q2N87CH6
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50070032 (CHEMBL3407790) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O |r| Show InChI InChI=1S/C40H63N9O15S/c1-19(2)13-26(36(59)47-28(40(63)64)15-21-5-7-22(52)8-6-21)45-34(57)24(9-11-31(42)53)44-39(62)30(18-65)49-38(61)29(17-51)48-37(60)27(14-20(3)4)46-35(58)25(10-12-32(54)55)43-33(56)23(41)16-50/h5-8,19-20,23-30,50-52,65H,9-18,41H2,1-4H3,(H2,42,53)(H,43,56)(H,44,62)(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,61)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,29-,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry				J Med Chem 58: 1012-8 (2015) Article DOI: 10.1021/jm5011176 BindingDB Entry DOI: 10.7270/Q2N87CH6
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50070032 (CHEMBL3407790) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O |r| Show InChI InChI=1S/C40H63N9O15S/c1-19(2)13-26(36(59)47-28(40(63)64)15-21-5-7-22(52)8-6-21)45-34(57)24(9-11-31(42)53)44-39(62)30(18-65)49-38(61)29(17-51)48-37(60)27(14-20(3)4)46-35(58)25(10-12-32(54)55)43-33(56)23(41)16-50/h5-8,19-20,23-30,50-52,65H,9-18,41H2,1-4H3,(H2,42,53)(H,43,56)(H,44,62)(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,61)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,29-,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibition of His-tagged human thymidylate synthase L198A mutant after 1 hr by UV-visible spectrophotometry				J Med Chem 58: 1012-8 (2015) Article DOI: 10.1021/jm5011176 BindingDB Entry DOI: 10.7270/Q2N87CH6
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50070032 (CHEMBL3407790) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O |r| Show InChI InChI=1S/C40H63N9O15S/c1-19(2)13-26(36(59)47-28(40(63)64)15-21-5-7-22(52)8-6-21)45-34(57)24(9-11-31(42)53)44-39(62)30(18-65)49-38(61)29(17-51)48-37(60)27(14-20(3)4)46-35(58)25(10-12-32(54)55)43-33(56)23(41)16-50/h5-8,19-20,23-30,50-52,65H,9-18,41H2,1-4H3,(H2,42,53)(H,43,56)(H,44,62)(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,61)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,29-,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibition of His-tagged human thymidylate synthase F59A mutant after 1 hr by UV-visible spectrophotometry				J Med Chem 58: 1012-8 (2015) Article DOI: 10.1021/jm5011176 BindingDB Entry DOI: 10.7270/Q2N87CH6
					More data for this Ligand-Target Pair