Compile Data Set for Download or QSAR
(2D       Computed 3D by Vconf -m prep )

Data curated solely by BindingDB

Found 17 hits Ki hit(s) for enzyme = Thymidylate Synthase (TS) with UniProtKB: A1AF39

Target (Institution)	Ligand	Target Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	pH	Temp °C
Thymidylate Synthase (TS) Escherichia coli	CB3717 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	B.MOAD CSLS MMDB PC cid PC sid PDB	B.MOAD MMDB PDB PubMed	60.00	-9.695	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	1,2-naphthalein derivative, 2 (5,5-bis(4-hydroxyphenyl)-4-oxatricyclo[7.4.0.0^{2,...)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	CSLS PC cid PC sid	PubMed	300.0	-8.757	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	1,8-naphthalein derivative, 13 (4-(3-bromo-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-3-...)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	CSLS PC cid PC sid	PubMed	400.0	-8.589	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	A156 (1,8-naphthalein derivative, 10 | 4,4-bis(3-chloro-...)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	B.MOAD CHEBI CSLS MMDB PC cid PC sid PDB	PubMed	600.0	-8.353	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	1,8-naphthalein derivative, 14 (4,4-bis(3-bromo-4-hydroxyphenyl)-3-oxatricyclo[7.3...)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	CSLS PC cid PC sid	PubMed	900.0	-8.116	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	1,2-naphthalein derivative, 4 (3,3-bis(3-bromo-4-hydroxyphenyl)-4-oxatricyclo[7.4...)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	CSLS PC cid PC sid	PubMed	900.0	-8.116	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	1,8-naphthalein derivative, 18 (8-chloro-4,4-bis(3-fluoro-4-hydroxyphenyl)-3-oxatr...)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	CSLS PC cid PC sid	PubMed	1100	-7.999	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	1,8-naphthalein derivative, 17 (4,4-bis(3-fluoro-4-hydroxyphenyl)-3-oxatricyclo[7....)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	CHEBI CSLS PC cid PC sid	PubMed	1100	-7.999	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	1,2-naphthalein derivative, 7 (5,5-bis(3-chloro-4-hydroxyphenyl)-4-oxatricyclo[7....)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	CSLS PC cid PC sid	PubMed	1200	-7.949	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	1,2-naphthalein derivative, 8 (5,5-bis(3-fluoro-4-hydroxyphenyl)-4-oxatricyclo[7....)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	CSLS PC cid PC sid	PubMed	1400	-7.859	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	1,2-naphthalein derivative, 3 (3,3-bis(4-hydroxy-3-iodophenyl)-4-oxatricyclo[7.4....)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	CSLS PC cid PC sid	PubMed	1500	-7.819	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	GA9 (4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatr...)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	B.MOAD CSLS DrugBank MMDB PC cid PC sid PDB	B.MOAD DrugBank PDB PubMed	4100	-7.232	n/a	n/a	n/a	7.4	20
University of California at San Francisco					Acta Crystallogr D Biol Crystallogr. 61: 1320-34 (2005)
Thymidylate Synthase (TS) Escherichia coli	1,2-naphthalein derivative, 1 (3,3-bis(4-hydroxyphenyl)-4-oxatricyclo[7.4.0.0^{2,...)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	CSLS PC cid PC sid	PubMed	4400	-7.191	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	1,8-naphthalein derivative, 12 (4,4-bis(3,5-dichloro-4-hydroxyphenyl)-3-oxatricycl...)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	CSLS PC cid PC sid	PubMed	5300	-7.083	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	1,2-naphthalein derivative, 5 (3,3-bis(3,5-dibromo-4-hydroxyphenyl)-4-oxatricyclo...)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	CSLS PC cid PC sid	PubMed	8500	-6.807	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	1,8-naphthalein derivative, 11 (8-chloro-4,4-bis(3-chloro-4-hydroxyphenyl)-3-oxatr...)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	CSLS PC cid PC sid	PubMed	13000	-6.559	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)
Thymidylate Synthase (TS) Escherichia coli	1,8-naphthalein derivative, 15 (4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo...)	B.MOAD DrugBank GoogleScholar KEGG MMDB PDB UniProtKB/SwissProt UniProtKB/TrEMBL	CSLS PC cid PC sid	PubMed	>11000000	>-2.629	n/a	n/a	n/a	7.4	20
UNIMORE					J Med Chem. 49: 5958-68 (2006)

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• Change energy unit to:  kJ/mole