3D structures mapped by conservation among orthologs

[ Domain: "Dihydrofolate reductases" // DHFR_1 ]

 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
CHEMBL132142		IC50	=	0.0021	nM	489.49	Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c4ccccc34)cnc2n1	Homo sapiens	CHEMBL665699	single protein format
CHEMBL251427		IC50	=	0.39	nM	284.29	Nc1nc(N)c2c(OCc3ccccc3F)cccc2n1	Homo sapiens	CHEMBL944098	single protein format
CHEMBL34259		IC50	=	0.82	nM	454.45	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	Homo sapiens	CHEMBL668277	cell-based format
CHEMBL349572		IC50	=	0.84	nM	472.44	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](C[C@@H](F)C(=O)O)C(=O)O)cc1	Homo sapiens	CHEMBL668271	cell-based format
CHEMBL83644		IC50	=	1.3	nM	475.46	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CC(F)(F)CN)C(=O)O)cc1	Homo sapiens	CHEMBL668278	cell-based format
CHEMBL2261432		IC50	=	1.3	nM	318.4	CC(=O)C1=C(C)N=C(SCCC(=O)O)NC1c1ccccc1	Homo sapiens	CHEMBL3056824	single protein format
CHEMBL160699		IC50	=	1.34	nM	490.43	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(C(=O)O)C(F)(F)CC(=O)O)cc1	Homo sapiens	CHEMBL668272	cell-based format
CHEMBL160505		IC50	=	1.35	nM	472.44	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CC(F)C(=O)O)C(=O)O)cc1	Homo sapiens	CHEMBL668271	cell-based format
CHEMBL38053		IC50	=	1.5	nM	325.37	COc1cc(Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1	Homo sapiens	CHEMBL668280	assay format
CHEMBL38434		IC50	=	1.8	nM	375.37	Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O	Homo sapiens	CHEMBL4006962	assay format
CHEMBL74592		IC50	=	2.0	nM	374.9	CSc1c2n(c3cc(Cl)ccc13)CCN(Cc1cnc(N)nc1N)C2	Homo sapiens	CHEMBL665665	single protein format
CHEMBL3747216		IC50	=	2.0	nM	553.65	Cc1nc2ccc(Nc3nc(NCCN4CCOCC4)nc(Nc4ccc(F)cc4)n3)cc2n1Cc1ccccc1	Homo sapiens	CHEMBL3750438	assay format
CHEMBL150317		IC50	=	2.0	nM	364.84	Cc1c(CNc2ccc(Cl)c3ccccc23)cnc2nc(N)nc(N)c12	Homo sapiens	CHEMBL669986	single protein format
CHEMBL36083		IC50	=	2.5	nM	439.48	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCN)C(=O)O)cc1	Homo sapiens	CHEMBL668278	cell-based format
CHEMBL4091106		IC50	=	2.6	nM	498.03	Cl.NC1=NC2(CCCC2)N(OCCCCOc2cccc(C(=O)/C=C/c3ccccc3)c2)C(N)=N1	Homo sapiens	CHEMBL4008609	single protein format
CHEMBL281648		IC50	=	2.7	nM	378.36	COc1ccc(C(F)(F)F)cc1NCc1cnc2nc(N)nc(N)c2c1C	Homo sapiens	CHEMBL669986	single protein format
CHEMBL150470		IC50	=	2.8	nM	328.81	Cc1cc(Cl)ccc1NCc1cnc2nc(N)nc(N)c2c1C	Homo sapiens	CHEMBL669986	single protein format
CHEMBL7492		IC50	=	3.0	nM	325.37	COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1	Homo sapiens	CHEMBL2384165	single protein format
CHEMBL151674		IC50	=	3.2	nM	427.23	Cc1c(CNc2cc(C(F)(F)F)ccc2Br)cnc2nc(N)nc(N)c12	Homo sapiens	CHEMBL669986	single protein format
CHEMBL4071967		IC50	=	3.2	nM	457.96	CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc(/C=C/C(=O)c2ccccc2)c1.Cl	Homo sapiens	CHEMBL4008609	single protein format