3D structures mapped by conservation among orthologs

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 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
CHEMBL4577235		IC50	=	14.0	nM	392.42	CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	Homo sapiens	CHEMBL4730108	single protein format
CHEMBL4464238		IC50	=	16.0	nM	444.46	Nc1ncnc2c1c(Sc1cn[nH]c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4730108	single protein format
CHEMBL4554226		IC50	=	17.0	nM	420.47	CC(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	Homo sapiens	CHEMBL4730108	single protein format
CHEMBL4543856		IC50	=	18.0	nM	468.52	Cc1cccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c1	Homo sapiens	CHEMBL4730108	single protein format
CHEMBL4589701		IC50	=	20.0	nM	486.51	Nc1ncnc2c1c(SCc1cccc(F)c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4455332		IC50	=	20.0	nM	469.51	Nc1ncnc2c1c(SCc1cccnc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4586427		IC50	=	20.0	nM	406.45	CCSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4476094		IC50	=	20.0	nM	468.52	Nc1ncnc2c1c(SCc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4539952		IC50	=	20.0	nM	434.5	CC(C)(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4548069		IC50	=	20.0	nM	469.51	Nc1ncnc2c1c(SCc1ccccn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4453903		IC50	=	20.0	nM	458.48	Cn1cc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cn1	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4473245		IC50	=	20.0	nM	486.51	Nc1ncnc2c1c(SCc1ccc(F)cc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4471670		IC50	=	20.0	nM	488.94	Nc1ncnc2c1c(Sc1ccc(Cl)cc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4462958		IC50	<	20.0	nM	471.5	Cc1ccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)nc1	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4551253		IC50	=	20.0	nM	416.44	C#CCSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4439106		IC50	=	20.0	nM	492.92	Nc1ncnc2c1c(SCc1ccc(Cl)o1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4451885		IC50	=	20.0	nM	434.5	CC(C)CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4476015		IC50	=	20.0	nM	488.94	Nc1ncnc2c1c(Sc1ccccc1Cl)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4577562		IC50	=	20.0	nM	454.49	Nc1ncnc2c1c(Sc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4418462	single protein format
CHEMBL4579107		IC50	=	20.0	nM	460.42	Nc1ncnc2c1c(SCC(F)(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4418462	single protein format