3D structures mapped by conservation among orthologs

[ Domain: "Thymidylate synthase/dCMP hydroxymethylase" // Thymidylat_synt ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    Ki CSV

Only the first 20 rows are shown.

molecule_chembl_id	structure	assay_type	relation	value	unit	mol_wt	smiles	organism	assay_chembl_id	bao_label
CHEMBL4531593		IC50	=	2.4	nM	576.55	C#CN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)O)c(F)c1	Homo sapiens	CHEMBL4365308	single protein format
CHEMBL5273148		IC50	=	3.0	nM	446.49	Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL5289689		IC50	=	3.0	nM	446.53	Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL5289121		IC50	=	3.0	nM	430.53	Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL264198		IC50	=	3.0	nM	504.52	Cc1ccc2nc(N)nc(O)c2c1Sc1ccc(C(=O)N[C@H](C(=O)O)c2cccc(C(=O)O)c2)cc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL320036		IC50	=	3.0	nM	532.58	COC(=O)c1cccc([C@H](NC(=O)c2ccc(Sc3c(C)ccc4nc(N)nc(O)c34)cc2)C(=O)OC)c1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL109881		IC50	=	3.0	nM	476.51	Cc1ccc2nc(N)nc(O)c2c1Sc1ccc(C(=O)N[C@H](C(=O)O)c2cccc(O)c2)cc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL5288172		IC50	=	3.0	nM	474.54	Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL5287291		IC50	=	3.0	nM	488.57	COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL113019		IC50	=	3.0	nM	490.54	COC(=O)[C@@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)nc(O)c23)cc1)c1cccc(O)c1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL5271165		IC50	=	3.0	nM	460.52	COC(=O)c1cccc(NC(=O)c2ccc(Sc3c(C)ccc4nc(N)[nH]c(=O)c34)cc2)c1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL5268759		IC50	=	3.0	nM	504.57	COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL5267424		IC50	=	3.0	nM	474.54	COC(=O)[C@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1)c1ccccc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL5286548		IC50	=	3.0	nM	520.57	COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL321678		IC50	=	3.0	nM	474.54	COC(=O)[C@@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)nc(O)c23)cc1)c1ccccc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL5282201		IC50	=	3.0	nM	503.58	COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL5266971		IC50	=	3.0	nM	527.61	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL111859		IC50	=	3.0	nM	460.52	Cc1ccc2nc(N)nc(O)c2c1Sc1ccc(C(=O)N[C@H](C(=O)O)c2ccccc2)cc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL5283610		IC50	=	3.0	nM	480.57	COC(=O)[C@@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)s1)c1ccccc1	Homo sapiens	CHEMBL5264010	single protein format
CHEMBL1160189		IC50	=	10.0	nM	592.57	C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)cc1	Homo sapiens	CHEMBL812564	single protein format