BDBM31776 thieno[2,3-d]pyrimidine deriv., 1

SMILES: Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=XZCPGLYOPFIZBL-NSHDSACASA-N

Data: 6 IC50

PDB links: 2 PDB IDs match this monomer.

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 = 31776   

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 (Homo sapiens (Human))	BDBM31776 (thieno[2,3-d]pyrimidine deriv., 1) Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	40	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 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Escherichia coli)	BDBM31776 (thieno[2,3-d]pyrimidine deriv., 1) Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	40	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 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (DHFR) (Toxoplasma gondii)	BDBM31776 (thieno[2,3-d]pyrimidine deriv., 1) Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	8	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 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM31776 (thieno[2,3-d]pyrimidine deriv., 1) Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	20	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 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate Reductase (DHFR) (Escherichia coli)	BDBM31776 (thieno[2,3-d]pyrimidine deriv., 1) Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	200	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 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (DHFR) (Toxoplasma gondii)	BDBM31776 (thieno[2,3-d]pyrimidine deriv., 1) Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	36	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 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair