BDBM20676 (2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-5-yl}methyl)phenyl]formamido}pentanedioic acid::Pyrrolo[3,2-d]pyrimidine analogue, 4

SMILES: Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=MQXAYLIDIPHGSK-ZDUSSCGKSA-N

Data: 6 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 6 hits for monomerid = 20676   

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 (TS) (Escherichia coli)	BDBM20676 ((2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,5H-pyrro...) Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H21N5O6/c1-10-8-14-16(18(29)24-20(21)23-14)25(10)9-11-2-4-12(5-3-11)17(28)22-13(19(30)31)6-7-15(26)27/h2-5,8,13H,6-7,9H2,1H3,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	7.4	30
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate reductase (DHFR) (Toxoplasma gondii)	BDBM20676 ((2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,5H-pyrro...) Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H21N5O6/c1-10-8-14-16(18(29)24-20(21)23-14)25(10)9-11-2-4-12(5-3-11)17(28)22-13(19(30)31)6-7-15(26)27/h2-5,8,13H,6-7,9H2,1H3,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29)/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM20676 ((2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,5H-pyrro...) Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H21N5O6/c1-10-8-14-16(18(29)24-20(21)23-14)25(10)9-11-2-4-12(5-3-11)17(28)22-13(19(30)31)6-7-15(26)27/h2-5,8,13H,6-7,9H2,1H3,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	7.4	30
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Escherichia coli)	BDBM20676 ((2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,5H-pyrro...) Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H21N5O6/c1-10-8-14-16(18(29)24-20(21)23-14)25(10)9-11-2-4-12(5-3-11)17(28)22-13(19(30)31)6-7-15(26)27/h2-5,8,13H,6-7,9H2,1H3,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (DHFR) (Toxoplasma gondii)	BDBM20676 ((2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,5H-pyrro...) Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H21N5O6/c1-10-8-14-16(18(29)24-20(21)23-14)25(10)9-11-2-4-12(5-3-11)17(28)22-13(19(30)31)6-7-15(26)27/h2-5,8,13H,6-7,9H2,1H3,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29)/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM20676 ((2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,5H-pyrro...) Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H21N5O6/c1-10-8-14-16(18(29)24-20(21)23-14)25(10)9-11-2-4-12(5-3-11)17(28)22-13(19(30)31)6-7-15(26)27/h2-5,8,13H,6-7,9H2,1H3,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair