Compile Data Set for Download or QSAR

Found 80 hits with Last Name = 'pawelczak' and Initial = 'k'   

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))	BDBM50405732 (CHEMBL290277) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C39H44N8O15/c1-2-17-47(19-20-3-8-24-23(18-20)34(54)46-39(40)45-24)22-6-4-21(5-7-22)33(53)44-28(38(61)62)11-15-31(50)42-26(36(57)58)9-13-29(48)41-25(35(55)56)10-14-30(49)43-27(37(59)60)12-16-32(51)52/h1,3-8,18,25-28H,9-17,19H2,(H,41,48)(H,42,50)(H,43,49)(H,44,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H3,40,45,46,54)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pedagogical University Curated by ChEMBL					Assay Description Compound was tested for inhibition of human (WI-L2) thymidylate synthase				J Med Chem 32: 160-5 (1989) BindingDB Entry DOI: 10.7270/Q2RR20FM
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50405733 (CHEMBL406575) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C44H51N9O18/c1-2-19-53(21-22-3-8-26-25(20-22)38(61)52-44(45)51-26)24-6-4-23(5-7-24)37(60)50-31(43(70)71)12-17-35(57)48-29(41(66)67)10-15-33(55)46-27(39(62)63)9-14-32(54)47-28(40(64)65)11-16-34(56)49-30(42(68)69)13-18-36(58)59/h1,3-8,20,27-31H,9-19,21H2,(H,46,55)(H,47,54)(H,48,57)(H,49,56)(H,50,60)(H,58,59)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H3,45,51,52,61)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pedagogical University Curated by ChEMBL					Assay Description Compound was tested for inhibition of human (WI-L2) thymidylate synthase				J Med Chem 32: 160-5 (1989) BindingDB Entry DOI: 10.7270/Q2RR20FM
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50405731 (CHEMBL295708) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C34H37N7O12/c1-2-15-41(17-18-3-8-22-21(16-18)30(47)40-34(35)39-22)20-6-4-19(5-7-20)29(46)38-25(33(52)53)10-13-27(43)36-23(31(48)49)9-12-26(42)37-24(32(50)51)11-14-28(44)45/h1,3-8,16,23-25H,9-15,17H2,(H,36,43)(H,37,42)(H,38,46)(H,44,45)(H,48,49)(H,50,51)(H,52,53)(H3,35,39,40,47)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0720	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pedagogical University Curated by ChEMBL					Assay Description Compound was tested for inhibition of human (WI-L2) thymidylate synthase				J Med Chem 32: 160-5 (1989) BindingDB Entry DOI: 10.7270/Q2RR20FM
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50405730 (CHEMBL295681) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C29H30N6O9/c1-2-13-35(15-16-3-8-20-19(14-16)26(40)34-29(30)33-20)18-6-4-17(5-7-18)25(39)32-22(28(43)44)9-11-23(36)31-21(27(41)42)10-12-24(37)38/h1,3-8,14,21-22H,9-13,15H2,(H,31,36)(H,32,39)(H,37,38)(H,41,42)(H,43,44)(H3,30,33,34,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.224	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pedagogical University Curated by ChEMBL					Assay Description Compound was tested for inhibition of human (WI-L2) thymidylate synthase				J Med Chem 32: 160-5 (1989) BindingDB Entry DOI: 10.7270/Q2RR20FM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50406713 (CHEMBL1202139) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C40H45N7O15/c1-3-18-47(20-22-4-9-26-25(19-22)36(54)42-21(2)41-26)24-7-5-23(6-8-24)35(53)46-30(40(61)62)12-16-33(50)44-28(38(57)58)10-14-31(48)43-27(37(55)56)11-15-32(49)45-29(39(59)60)13-17-34(51)52/h1,4-9,19,27-30H,10-18,20H2,2H3,(H,43,48)(H,44,50)(H,45,49)(H,46,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,41,42,54)/t27-,28-,29-,30-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50406717 (CHEMBL1202137) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C35H38N6O12/c1-3-16-41(18-20-4-9-24-23(17-20)32(47)37-19(2)36-24)22-7-5-21(6-8-22)31(46)40-27(35(52)53)11-14-29(43)38-25(33(48)49)10-13-28(42)39-26(34(50)51)12-15-30(44)45/h1,4-9,17,25-27H,10-16,18H2,2H3,(H,38,43)(H,39,42)(H,40,46)(H,44,45)(H,48,49)(H,50,51)(H,52,53)(H,36,37,47)/t25-,26-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50406714 (CHEMBL264807) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C45H52N8O18/c1-3-20-53(22-24-4-9-28-27(21-24)40(61)47-23(2)46-28)26-7-5-25(6-8-26)39(60)52-33(45(70)71)13-18-37(57)50-31(43(66)67)11-16-35(55)48-29(41(62)63)10-15-34(54)49-30(42(64)65)12-17-36(56)51-32(44(68)69)14-19-38(58)59/h1,4-9,21,29-33H,10-20,22H2,2H3,(H,48,55)(H,49,54)(H,50,57)(H,51,56)(H,52,60)(H,58,59)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,46,47,61)/t29-,30-,31-,32-,33-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50406721 (CHEMBL171226) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 Show InChI InChI=1S/C30H30FN5O9/c1-3-12-36(15-17-4-7-22-20(13-17)28(41)33-16(2)32-22)18-5-6-19(21(31)14-18)27(40)35-24(30(44)45)8-10-25(37)34-23(29(42)43)9-11-26(38)39/h1,4-7,13-14,23-24H,8-12,15H2,2H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)(H,44,45)(H,32,33,41)/t23-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.590	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50406716 (CHEMBL1202138) Show SMILES OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O)C(O)=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C39H43N7O15/c1-2-17-46(19-21-3-8-25-24(18-21)35(53)41-20-40-25)23-6-4-22(5-7-23)34(52)45-29(39(60)61)11-15-32(49)43-27(37(56)57)9-13-30(47)42-26(36(54)55)10-14-31(48)44-28(38(58)59)12-16-33(50)51/h1,3-8,18,20,26-29H,9-17,19H2,(H,42,47)(H,43,49)(H,44,48)(H,45,52)(H,50,51)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,40,41,53)/t26-,27-,28-,29-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50406718 (CHEMBL1202140) Show SMILES OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C34H36N6O12/c1-2-15-40(17-19-3-8-23-22(16-19)31(46)36-18-35-23)21-6-4-20(5-7-21)30(45)39-26(34(51)52)10-13-28(42)37-24(32(47)48)9-12-27(41)38-25(33(49)50)11-14-29(43)44/h1,3-8,16,18,24-26H,9-15,17H2,(H,37,42)(H,38,41)(H,39,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H,35,36,46)/t24-,25-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.970	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50406719 (CHEMBL436448) Show SMILES Cc1cc(Cl)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)c(F)c3)ccc2n1 Show InChI InChI=1S/C36H37ClFN5O11/c1-3-14-43(18-20-4-7-26-23(16-20)24(37)15-19(2)39-26)21-5-6-22(25(38)17-21)33(48)42-29(36(53)54)9-12-31(45)40-27(34(49)50)8-11-30(44)41-28(35(51)52)10-13-32(46)47/h1,4-7,15-17,27-29H,8-14,18H2,2H3,(H,40,45)(H,41,44)(H,42,48)(H,46,47)(H,49,50)(H,51,52)(H,53,54)/t27-,28-,29-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50049164 ((S)-2-((S)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C30H31N5O9/c1-3-14-35(16-18-4-9-22-21(15-18)28(40)32-17(2)31-22)20-7-5-19(6-8-20)27(39)34-24(30(43)44)10-12-25(36)33-23(29(41)42)11-13-26(37)38/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,36)(H,34,39)(H,37,38)(H,41,42)(H,43,44)(H,31,32,40)/t23-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50028408 ((R)-2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid UniChem Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for binding affinity against thymidylate synthase(TS)				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50406711 (CHEMBL405513) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O Show InChI InChI=1S/C46H57N9O21S/c1-21-47-24-4-3-22(19-23(24)39(63)48-21)20-55(2)37-17-11-31(77-37)40(64)54-30(46(75)76)9-16-36(60)52-28(44(71)72)7-14-34(58)50-26(42(67)68)5-12-32(56)49-25(41(65)66)6-13-33(57)51-27(43(69)70)8-15-35(59)53-29(45(73)74)10-18-38(61)62/h3-4,11,17,19,25-30H,5-10,12-16,18,20H2,1-2H3,(H,49,56)(H,50,58)(H,51,57)(H,52,60)(H,53,59)(H,54,64)(H,61,62)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,47,48,63)/t25-,26-,27-,28-,29-,30-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50406712 (CHEMBL268593) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O Show InChI InChI=1S/C41H50N8O18S/c1-19-42-22-4-3-20(17-21(22)35(56)43-19)18-49(2)33-15-10-28(68-33)36(57)48-27(41(66)67)8-14-32(53)46-25(39(62)63)6-12-30(51)44-23(37(58)59)5-11-29(50)45-24(38(60)61)7-13-31(52)47-26(40(64)65)9-16-34(54)55/h3-4,10,15,17,23-27H,5-9,11-14,16,18H2,1-2H3,(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H,48,57)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,42,43,56)/t23-,24-,25-,26-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50406720 (CHEMBL172160) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O Show InChI InChI=1S/C36H43N7O15S/c1-17-37-20-4-3-18(15-19(20)31(49)38-17)16-43(2)29-13-9-25(59-29)32(50)42-24(36(57)58)7-12-28(46)40-22(34(53)54)5-10-26(44)39-21(33(51)52)6-11-27(45)41-23(35(55)56)8-14-30(47)48/h3-4,9,13,15,21-24H,5-8,10-12,14,16H2,1-2H3,(H,39,44)(H,40,46)(H,41,45)(H,42,50)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,37,38,49)/t21-,22-,23-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	4.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50027900 (2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...) Show SMILES Nc1nc2ccc(CN(CC#N)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C23H22N6O6/c24-9-10-29(12-13-1-6-17-16(11-13)21(33)28-23(25)27-17)15-4-2-14(3-5-15)20(32)26-18(22(34)35)7-8-19(30)31/h1-6,11,18H,7-8,10,12H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pedagogical University Curated by ChEMBL					Assay Description Compound was tested for inhibition of human (WI-L2) thymidylate synthase				J Med Chem 32: 160-5 (1989) BindingDB Entry DOI: 10.7270/Q2RR20FM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50406715 (CHEMBL355321) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O Show InChI InChI=1S/C31H36N6O12S/c1-15-32-18-4-3-16(13-17(18)27(42)33-15)14-37(2)25-11-8-22(50-25)28(43)36-21(31(48)49)6-10-24(39)34-19(29(44)45)5-9-23(38)35-20(30(46)47)7-12-26(40)41/h3-4,8,11,13,19-21H,5-7,9-10,12,14H2,1-2H3,(H,34,39)(H,35,38)(H,36,43)(H,40,41)(H,44,45)(H,46,47)(H,48,49)(H,32,33,42)/t19-,20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	7.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50033900 ((R)-2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for binding affinity against thymidylate synthase(TS)				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006689 ((S)-2-(2-fluoro-4-(((2-methyl-4-oxo-3,4-dihydroqui...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50406722 (CHEMBL353302) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O Show InChI InChI=1S/C26H29N5O9S/c1-13-27-16-4-3-14(11-15(16)23(35)28-13)12-31(2)21-9-7-19(41-21)24(36)30-18(26(39)40)5-8-20(32)29-17(25(37)38)6-10-22(33)34/h3-4,7,9,11,17-18H,5-6,8,10,12H2,1-2H3,(H,29,32)(H,30,36)(H,33,34)(H,37,38)(H,39,40)(H,27,28,35)/t17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006687 ((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037311 ((R)-2-({5-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6...) Show SMILES CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C20H21N5O6S/c1-25(9-10-2-3-12-11(8-10)17(28)24-20(21)23-12)15-6-5-14(32-15)18(29)22-13(19(30)31)4-7-16(26)27/h2-3,5-6,8,13H,4,7,9H2,1H3,(H,22,29)(H,26,27)(H,30,31)(H3,21,23,24,28)/t13-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for binding affinity against thymidylate synthase(TS)				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50014480 ((S)-2-(4-(((4-oxo-3,4-dihydroquinazolin-6-yl)methy...) Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O Show InChI InChI=1S/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50004372 (2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-prop...) Show SMILES Cc1cc(Cl)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)ccc2n1 Show InChI InChI=1S/C26H23ClFN3O5/c1-3-10-31(14-16-4-7-22-19(12-16)20(27)11-15(2)29-22)17-5-6-18(21(28)13-17)25(34)30-23(26(35)36)8-9-24(32)33/h1,4-7,11-13,23H,8-10,14H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM18795 ((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	418	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Compound was evaluated for inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells that overproduce thymidylate syntha...				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Mus musculus)	BDBM50037303 ((R)-2-((R)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C30H31N5O9/c1-3-14-35(16-18-4-9-22-21(15-18)28(40)32-17(2)31-22)20-7-5-19(6-8-20)27(39)34-24(30(43)44)10-12-25(36)33-23(29(41)42)11-13-26(37)38/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,36)(H,34,39)(H,37,38)(H,41,42)(H,43,44)(H,31,32,40)/t23-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037316 ((R)-2-((R)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](CCCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C31H33N5O9/c1-3-15-36(17-19-7-12-23-22(16-19)29(41)33-18(2)32-23)21-10-8-20(9-11-21)28(40)35-25(31(44)45)13-14-26(37)34-24(30(42)43)5-4-6-27(38)39/h1,7-12,16,24-25H,4-6,13-15,17H2,2H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)(H,44,45)(H,32,33,41)/t24-,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037313 ((R)-4-((R)-1-Carboxy-ethylcarbamoyl)-2-{2-fluoro-4...) Show SMILES C[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O Show InChI InChI=1S/C28H28FN5O7/c1-4-11-34(14-17-5-8-22-20(12-17)26(37)32-16(3)31-22)18-6-7-19(21(29)13-18)25(36)33-23(28(40)41)9-10-24(35)30-15(2)27(38)39/h1,5-8,12-13,15,23H,9-11,14H2,2-3H3,(H,30,35)(H,33,36)(H,38,39)(H,40,41)(H,31,32,37)/t15-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037314 ((R)-2-((R)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](CC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C29H29N5O9/c1-3-12-34(15-17-4-9-21-20(13-17)27(39)31-16(2)30-21)19-7-5-18(6-8-19)26(38)33-22(28(40)41)10-11-24(35)32-23(29(42)43)14-25(36)37/h1,4-9,13,22-23H,10-12,14-15H2,2H3,(H,32,35)(H,33,38)(H,36,37)(H,40,41)(H,42,43)(H,30,31,39)/t22-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037319 ((R)-4-(Carboxymethyl-carbamoyl)-2-{4-[(2-methyl-4-...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)NCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C27H27N5O7/c1-3-12-32(15-17-4-9-21-20(13-17)26(37)30-16(2)29-21)19-7-5-18(6-8-19)25(36)31-22(27(38)39)10-11-23(33)28-14-24(34)35/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,28,33)(H,31,36)(H,34,35)(H,38,39)(H,29,30,37)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037306 ((R)-4-[((R)-Carboxy-phenyl-methyl)-carbamoyl]-2-{4...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@@H](C(O)=O)c3ccccc3)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C33H31N5O7/c1-3-17-38(19-21-9-14-26-25(18-21)31(41)35-20(2)34-26)24-12-10-23(11-13-24)30(40)36-27(32(42)43)15-16-28(39)37-29(33(44)45)22-7-5-4-6-8-22/h1,4-14,18,27,29H,15-17,19H2,2H3,(H,36,40)(H,37,39)(H,42,43)(H,44,45)(H,34,35,41)/t27-,29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037305 ((R)-4-(3-Carboxy-propylcarbamoyl)-2-{4-[(2-methyl-...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)NCCCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C29H31N5O7/c1-3-15-34(17-19-6-11-23-22(16-19)28(39)32-18(2)31-23)21-9-7-20(8-10-21)27(38)33-24(29(40)41)12-13-25(35)30-14-4-5-26(36)37/h1,6-11,16,24H,4-5,12-15,17H2,2H3,(H,30,35)(H,33,38)(H,36,37)(H,40,41)(H,31,32,39)/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037308 ((R)-4-(2-Carboxy-ethylcarbamoyl)-2-{4-[(2-methyl-4...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)NCCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C28H29N5O7/c1-3-14-33(16-18-4-9-22-21(15-18)27(38)31-17(2)30-22)20-7-5-19(6-8-20)26(37)32-23(28(39)40)10-11-24(34)29-13-12-25(35)36/h1,4-9,15,23H,10-14,16H2,2H3,(H,29,34)(H,32,37)(H,35,36)(H,39,40)(H,30,31,38)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037302 ((R)-2-((R)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...) Show SMILES CCC[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O Show InChI InChI=1S/C30H33N5O7/c1-4-6-24(29(39)40)33-26(36)14-13-25(30(41)42)34-27(37)20-8-10-21(11-9-20)35(15-5-2)17-19-7-12-23-22(16-19)28(38)32-18(3)31-23/h2,7-12,16,24-25H,4,6,13-15,17H2,1,3H3,(H,33,36)(H,34,37)(H,39,40)(H,41,42)(H,31,32,38)/t24-,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037309 ((R)-4-((R)-3-Carbamoyl-1-carboxy-propylcarbamoyl)-...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](CCC(N)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C30H32N6O8/c1-3-14-36(16-18-4-9-22-21(15-18)28(40)33-17(2)32-22)20-7-5-19(6-8-20)27(39)35-24(30(43)44)11-13-26(38)34-23(29(41)42)10-12-25(31)37/h1,4-9,15,23-24H,10-14,16H2,2H3,(H2,31,37)(H,34,38)(H,35,39)(H,41,42)(H,43,44)(H,32,33,40)/t23-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037315 ((R)-4-((R)-1-Carboxy-propylcarbamoyl)-2-{4-[(2-met...) Show SMILES CC[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O Show InChI InChI=1S/C29H31N5O7/c1-4-14-34(16-18-6-11-23-21(15-18)27(37)31-17(3)30-23)20-9-7-19(8-10-20)26(36)33-24(29(40)41)12-13-25(35)32-22(5-2)28(38)39/h1,6-11,15,22,24H,5,12-14,16H2,2-3H3,(H,32,35)(H,33,36)(H,38,39)(H,40,41)(H,30,31,37)/t22-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037307 ((R)-4-((R)-1-Carboxy-ethylcarbamoyl)-2-{4-[(2-meth...) Show SMILES C[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O Show InChI InChI=1S/C28H29N5O7/c1-4-13-33(15-18-5-10-22-21(14-18)26(36)31-17(3)30-22)20-8-6-19(7-9-20)25(35)32-23(28(39)40)11-12-24(34)29-16(2)27(37)38/h1,5-10,14,16,23H,11-13,15H2,2-3H3,(H,29,34)(H,32,35)(H,37,38)(H,39,40)(H,30,31,36)/t16-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037321 ((R)-4-((R)-1-Carboxy-2-phenyl-ethylcarbamoyl)-2-{4...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](Cc3ccccc3)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C34H33N5O7/c1-3-17-39(20-23-9-14-27-26(18-23)32(42)36-21(2)35-27)25-12-10-24(11-13-25)31(41)38-28(33(43)44)15-16-30(40)37-29(34(45)46)19-22-7-5-4-6-8-22/h1,4-14,18,28-29H,15-17,19-20H2,2H3,(H,37,40)(H,38,41)(H,43,44)(H,45,46)(H,35,36,42)/t28-,29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037310 ((R)-2-((R)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...) Show SMILES CC(C)[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O Show InChI InChI=1S/C30H33N5O7/c1-5-14-35(16-19-6-11-23-22(15-19)28(38)32-18(4)31-23)21-9-7-20(8-10-21)27(37)33-24(29(39)40)12-13-25(36)34-26(17(2)3)30(41)42/h1,6-11,15,17,24,26H,12-14,16H2,2-4H3,(H,33,37)(H,34,36)(H,39,40)(H,41,42)(H,31,32,38)/t24-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037320 ((R)-4-((R)-1-Carboxy-2-hydroxy-ethylcarbamoyl)-2-{...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](CO)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C28H29N5O8/c1-3-12-33(14-17-4-9-21-20(13-17)26(37)30-16(2)29-21)19-7-5-18(6-8-19)25(36)32-22(27(38)39)10-11-24(35)31-23(15-34)28(40)41/h1,4-9,13,22-23,34H,10-12,14-15H2,2H3,(H,31,35)(H,32,36)(H,38,39)(H,40,41)(H,29,30,37)/t22-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50368894 (CHEMBL1790836) Show SMILES CC[C@@H](C)[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O Show InChI InChI=1S/C31H35N5O7/c1-5-15-36(17-20-7-12-24-23(16-20)29(39)33-19(4)32-24)22-10-8-21(9-11-22)28(38)34-25(30(40)41)13-14-26(37)35-27(31(42)43)18(3)6-2/h1,7-12,16,18,25,27H,6,13-15,17H2,2-4H3,(H,34,38)(H,35,37)(H,40,41)(H,42,43)(H,32,33,39)/t18-,25-,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037322 ((R)-4-((R)-1-Carboxy-ethylcarbamoyl)-2-{4-[ethyl-(...) Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@H](CCC(=O)N[C@H](C)C(O)=O)C(O)=O Show InChI InChI=1S/C27H31N5O7/c1-4-32(14-17-5-10-21-20(13-17)25(35)30-16(3)29-21)19-8-6-18(7-9-19)24(34)31-22(27(38)39)11-12-23(33)28-15(2)26(36)37/h5-10,13,15,22H,4,11-12,14H2,1-3H3,(H,28,33)(H,31,34)(H,36,37)(H,38,39)(H,29,30,35)/t15-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037317 ((R)-4-Methylcarbamoyl-2-{4-[(2-methyl-4-oxo-3,4-di...) Show SMILES CNC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O Show InChI InChI=1S/C26H27N5O5/c1-4-13-31(15-17-5-10-21-20(14-17)25(34)29-16(2)28-21)19-8-6-18(7-9-19)24(33)30-22(26(35)36)11-12-23(32)27-3/h1,5-10,14,22H,11-13,15H2,2-3H3,(H,27,32)(H,30,33)(H,35,36)(H,28,29,34)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037312 ((R)-4-Ethylcarbamoyl-2-{4-[(2-methyl-4-oxo-3,4-dih...) Show SMILES CCNC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O Show InChI InChI=1S/C27H29N5O5/c1-4-14-32(16-18-6-11-22-21(15-18)26(35)30-17(3)29-22)20-9-7-19(8-10-20)25(34)31-23(27(36)37)12-13-24(33)28-5-2/h1,6-11,15,23H,5,12-14,16H2,2-3H3,(H,28,33)(H,31,34)(H,36,37)(H,29,30,35)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037304 ((R)-4-Butylcarbamoyl-2-{4-[(2-methyl-4-oxo-3,4-dih...) Show SMILES CCCCNC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O Show InChI InChI=1S/C29H33N5O5/c1-4-6-15-30-26(35)14-13-25(29(38)39)33-27(36)21-8-10-22(11-9-21)34(16-5-2)18-20-7-12-24-23(17-20)28(37)32-19(3)31-24/h2,7-12,17,25H,4,6,13-16,18H2,1,3H3,(H,30,35)(H,33,36)(H,38,39)(H,31,32,37)/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	118	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037301 ((R)-4-((R)-1-Carboxy-ethylcarbamoyl)-2-{4-[methyl-...) Show SMILES C[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O Show InChI InChI=1S/C26H29N5O7/c1-14(25(35)36)27-22(32)11-10-21(26(37)38)30-23(33)17-5-7-18(8-6-17)31(3)13-16-4-9-20-19(12-16)24(34)29-15(2)28-20/h4-9,12,14,21H,10-11,13H2,1-3H3,(H,27,32)(H,30,33)(H,35,36)(H,37,38)(H,28,29,34)/t14-,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	152	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50037318 ((R)-4-Benzylcarbamoyl-2-{4-[(2-methyl-4-oxo-3,4-di...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)NCc3ccccc3)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C32H31N5O5/c1-3-17-37(20-23-9-14-27-26(18-23)31(40)35-21(2)34-27)25-12-10-24(11-13-25)30(39)36-28(32(41)42)15-16-29(38)33-19-22-7-5-4-6-8-22/h1,4-14,18,28H,15-17,19-20H2,2H3,(H,33,38)(H,36,39)(H,41,42)(H,34,35,40)/t28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
DNA repair protein complementing XP-A cells (Homo sapiens)	BDBM50241713 (CHEMBL4065804) Show SMILES CC1=NN(C(=O)\C1=C/c1ccc(o1)-c1ccc(Cl)c(c1)C(=O)OCc1ccccc1)c1ccc(Cl)c(c1)C(O)=O |t:1| Show InChI InChI=1S/C30H20Cl2N2O6/c1-17-22(28(35)34(33-17)20-8-11-25(31)23(14-20)29(36)37)15-21-9-12-27(40-21)19-7-10-26(32)24(13-19)30(38)39-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,36,37)/b22-15-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	820	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of Fibrinogen binding to Fibrinogen receptor				J Med Chem 60: 8055-8070 (2017) Article DOI: 10.1021/acs.jmedchem.7b00780 BindingDB Entry DOI: 10.7270/Q2FF3VJS
					More data for this Ligand-Target Pair
DNA repair protein complementing XP-A cells (Homo sapiens)	BDBM50241670 (CHEMBL4085647) Show SMILES CC1=NN(C(=O)\C1=C/c1ccc(o1)-c1ccc(Cl)c(c1)C(=O)OCc1ccccc1Cl)c1ccc(Cl)c(c1)C(O)=O |t:1| Show InChI InChI=1S/C30H19Cl3N2O6/c1-16-21(28(36)35(34-16)19-7-10-25(32)22(13-19)29(37)38)14-20-8-11-27(41-20)17-6-9-26(33)23(12-17)30(39)40-15-18-4-2-3-5-24(18)31/h2-14H,15H2,1H3,(H,37,38)/b21-14-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description The compound was tested for the inhibition of fibrinogen receptor				J Med Chem 60: 8055-8070 (2017) Article DOI: 10.1021/acs.jmedchem.7b00780 BindingDB Entry DOI: 10.7270/Q2FF3VJS
					More data for this Ligand-Target Pair

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