BDBM50022737 2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyrimidin-5-yl)-[1-(4-hydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-yl)-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylmethyl]-amino}-ethyl)-methyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL2368784::thvmidvlate svnthase inhibitor 3b

SMILES: CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O

InChI Key: InChIKey=PCYXASZNUXLJJV-XVQIHIMPSA-N

Data: 2 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50022737   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM50022737 (2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...) Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,20-,21+,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu				J Med Chem 31: 2126-32 (1988) BindingDB Entry DOI: 10.7270/Q26H4J0S
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50022737 (2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...) Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,20-,21+,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Competitive inhibition of the human thymidylate synthase at 28 uM as Ki(slope) of 5,10-CH2-H4PteGlu				J Med Chem 31: 2126-32 (1988) BindingDB Entry DOI: 10.7270/Q26H4J0S
					More data for this Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM50022737 (2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...) Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,20-,21+,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu				J Med Chem 31: 2126-32 (1988) BindingDB Entry DOI: 10.7270/Q26H4J0S
					More data for this Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM50022737 (2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...) Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,20-,21+,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Competitive inhibition of the human thymidylate synthase at 28 uM of [dUMP]				J Med Chem 31: 2126-32 (1988) BindingDB Entry DOI: 10.7270/Q26H4J0S
					More data for this Ligand-Target Pair