3D structures mapped by conservation among orthologs

[ 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
CHEMBL3347551		IC50	=	30.0	nM	416.43	C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cccs1	Homo sapiens	CHEMBL3391333	cell-based format
CHEMBL3347550		IC50	=	30.0	nM	390.41	C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1CCCCC	Homo sapiens	CHEMBL3391333	cell-based format
CHEMBL3733336		IC50	=	30.0	nM	416.43	C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccsc1	Homo sapiens	CHEMBL3734242	single protein format
CHEMBL397686		IC50	=	100.0	nM	314.55	[Cl-].c1ccc2c(c1)[I+]c1ccccc1-2	Homo sapiens	CHEMBL5367007	cell-based format
CHEMBL4210329		IC50	=	100.0	nM	360.4	c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1	Homo sapiens	CHEMBL5367015	cell-based format
CHEMBL5413611		IC50	=	149.0	nM	290.27	O=C(OCc1cccc(O)c1O)c1ccc(O)c(CO)c1	Homo sapiens	CHEMBL5367036	single protein format
CHEMBL51085		IC50	=	300.0	nM	274.18	O=c1c2ccccc2[se]n1-c1ccccc1	Homo sapiens	CHEMBL5367010	cell-based format
CHEMBL5426199		IC50	=	490.0	nM	466.54	Nc1ccc2c(OCCOCCOc3cc(-c4ccccc4)cc4nc(N)ccc34)cccc2n1	Homo sapiens	CHEMBL5374262	cell-based format
CHEMBL5275943		IC50	=	500.0	nM	450.57	CC(C)n1cc(-c2ccc3c(c2)N(C)CC3)c2c(NS(=O)(=O)c3cnn(C)c3)ccnc21	Homo sapiens	CHEMBL5223305	single protein format
CHEMBL5279528		IC50	=	520.0	nM	389.52	CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)CCO)cc1O	Homo sapiens	CHEMBL5250065	single protein format
CHEMBL301982		IC50	=	590.0	nM	450.62	CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C	Homo sapiens	CHEMBL5367007	cell-based format
CHEMBL5285816		IC50	=	910.0	nM	381.5	CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)c(O)c1	Homo sapiens	CHEMBL5250065	single protein format
CHEMBL5279646		IC50	=	990.0	nM	417.58	COc1cc(N(C)CCCO)ccc1/C=C1\C(=O)N(C2CCCCC2)C(=S)N1C	Homo sapiens	CHEMBL5250065	single protein format
CHEMBL5416189		IC50	=	1000.0	nM	337.34	O=[N+]([O-])c1cccc(C2Nc3ccc([N+](=O)[O-])cc3C3C=CCC32)c1	Homo sapiens	CHEMBL5367034	cell-based format
CHEMBL5413611		Ki	=	54.0	nM	290.27	O=C(OCc1cccc(O)c1O)c1ccc(O)c(CO)c1	Homo sapiens	CHEMBL5367037	single protein format
CHEMBL4650894		Ki	=	570.0	nM	279.34	CCCc1c(-c2ccccc2)nn(-c2ccccn2)c1O	Homo sapiens	CHEMBL5367022	single protein format