3D structures mapped by conservation among orthologs

[ Domain: "S-adenosyl-L-methionine-dependent methyltransferases" // DOT1 ]

 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
CHEMBL4435508		IC50	=	0.17	nM	592.97	COc1nc(N)nc(Nc2cc(S(N)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)n1	Homo sapiens	CHEMBL4411171	single protein format
CHEMBL2169919		IC50	=	0.4	nM	539.68	CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL2173352	single protein format
CHEMBL4590355		IC50	=	0.4	nM	476.54	CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4cnc5c(c4)ncn5C)c3c2)n1	Homo sapiens	CHEMBL4480297	single protein format
CHEMBL4557484		IC50	=	0.59	nM	562.99	COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc(Cl)c2F)c2ncccc2F)nc(OC)n1	Homo sapiens	CHEMBL4411171	single protein format
CHEMBL4106621		IC50	=	0.59	nM	561.73	CC(C)N(C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1	Homo sapiens	CHEMBL3888978	single protein format
CHEMBL4114909		IC50	=	0.62	nM	533.68	CN(C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1	Homo sapiens	CHEMBL3888978	single protein format
CHEMBL4079133		IC50	=	0.73	nM	562.72	CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1	Homo sapiens	CHEMBL3888978	single protein format
CHEMBL4107547		IC50	=	0.8	nM	589.62	CC(C)N(C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(OC(F)(F)F)ccc3[nH]2)C1	Homo sapiens	CHEMBL3888978	single protein format
CHEMBL3643720		IC50	<	1.0	nM	539.68	CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3705424	single protein format
CHEMBL4534250		IC50	=	1.4	nM	524.44	CNc1ccnc(Nc2ccc3sc(Cl)c(-c4cc(-c5c(C)ncn(C)c5=O)cnc4Cl)c3c2)n1	Homo sapiens	CHEMBL4480297	single protein format
CHEMBL5196874		IC50	=	2.1	nM	559.76	CC(C)N(C[C@H]1C[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1	Homo sapiens	CHEMBL5161939	single protein format
CHEMBL4108783		IC50	=	2.18	nM	590.61	CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(OC(F)(F)F)ccc3[nH]2)C1	Homo sapiens	CHEMBL3888978	single protein format
CHEMBL4115320		IC50	=	2.51	nM	531.71	CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1	Homo sapiens	CHEMBL3888978	single protein format
CHEMBL4107217		IC50	=	2.92	nM	590.61	CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@H](CCc2nc3cc(OC(F)(F)F)ccc3[nH]2)C1	Homo sapiens	CHEMBL3888978	single protein format
CHEMBL3414626		IC50	=	3.5	nM	562.72	CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1	Homo sapiens	CHEMBL3421462	cell-based format
CHEMBL4448208		IC50	=	3.9	nM	526.98	CS(=O)(=O)c1ccc(N[C@H](c2ccccn2)c2cccc(Cl)c2F)c(Nc2nccc(C(N)=O)n2)c1	Homo sapiens	CHEMBL4411170	single protein format
CHEMBL3643719		IC50	=	6.0	nM	511.63	CN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3705424	single protein format
CHEMBL4075482		IC50	=	6.34	nM	554.7	CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)[C@@H](C)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL4048166	assay format
CHEMBL4549878		IC50	=	10.0	nM	485.98	CNc1ccnc(Nc2ccc3cc(C)n(-c4cc(-c5c(C)ccn(C)c5=O)cnc4Cl)c3c2)n1	Homo sapiens	CHEMBL4480297	single protein format
CHEMBL3643721		IC50	<	10.0	nM	579.71	CC(C)N(CCCNC(=O)Nc1nc2ccc(C(C)(C)C)cc2[nH]1)CC1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3705424	single protein format