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
CHEMBL5284134		IC50	=	62.0	nM	382.46	CC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)cc2C(=O)C(C)C)c1O	Homo sapiens	CHEMBL5243702	cell-based format
CHEMBL4565264		IC50	=	69.0	nM	487.51	CC(=O)OC[C@](C)(OC(C)=O)[C@H]1C[C@@H](O)[C@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]2C1	Homo sapiens	CHEMBL4482751	cell-based format
CHEMBL5282353		IC50	=	70.0	nM	528.61	CC(C)[C@@H]1C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@@H]2C1(C)C	Homo sapiens	CHEMBL5243743	cell-based format
CHEMBL4585060		IC50	=	78.0	nM	529.54	CC(=O)OC[C@](C)(OC(C)=O)[C@@H]1C[C@@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]2(C)[C@H](OC(C)=O)C1	Homo sapiens	CHEMBL4482751	cell-based format
CHEMBL4519710		IC50	=	81.0	nM	445.47	CC(=O)OC[C@](C)(O)[C@H]1C[C@@H](O)[C@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]2C1	Homo sapiens	CHEMBL4482751	cell-based format
CHEMBL4555013		IC50	=	86.0	nM	529.54	CC(=O)OC[C@](C)(OC(C)=O)[C@H]1C[C@@H](OC(C)=O)[C@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1	Homo sapiens	CHEMBL4482751	cell-based format
CHEMBL455036		IC50	=	100.0	nM	563.74	CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@H](C)CC)C(=O)O1	Homo sapiens	CHEMBL5243743	cell-based format
CHEMBL4539524		IC50	=	103.0	nM	530.53	CC(O)(COC(=O)c1ccc(C#N)cc1)[C@@H]1C[C@H](O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1	Homo sapiens	CHEMBL4482751	cell-based format
CHEMBL1908306		IC50	=	110.0	nM	469.74	CCCCCCCCCCCCS[C@H](C(=O)Nc1cc(C)c(O)c(C)c1C)c1ccccc1	Homo sapiens	CHEMBL3882636	single protein format
CHEMBL5284787		IC50	=	136.0	nM	585.57	C[C@]12Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@@H]1C[C@@H](OC(=O)Oc1ccccc1)C[C@H]2OC(=O)Oc1ccccc1	Homo sapiens	CHEMBL5243743	cell-based format
CHEMBL4554131		IC50	=	152.0	nM	529.54	CC(=O)OCC(C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1	Homo sapiens	CHEMBL4482751	cell-based format
CHEMBL15611		IC50	=	170.0	nM	357.58	CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccccc1	Homo sapiens	CHEMBL646560	single protein format
CHEMBL4518651		IC50	=	179.0	nM	583.63	CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O	Homo sapiens	CHEMBL4482751	cell-based format
CHEMBL4569948		IC50	=	245.0	nM	529.54	CC(=O)OC[C@@](C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]2C1	Homo sapiens	CHEMBL4482751	cell-based format
CHEMBL5270860		IC50	=	250.0	nM	593.81	CCCCCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1	Homo sapiens	CHEMBL5243743	cell-based format
CHEMBL3894947		IC50	=	275.0	nM	441.62	CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(Cc1ccccc1)Cc1ccccc1	Homo sapiens	CHEMBL3887316	single protein format
CHEMBL46423		IC50	=	368.0	nM	421.63	CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1	Homo sapiens	CHEMBL5243702	cell-based format
CHEMBL5270091		IC50	=	416.0	nM	529.54	CC(=O)OC[C@@](C)(OC(C)=O)[C@@H]1C[C@@H]2[C@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]2(C)[C@H](OC(C)=O)C1	Homo sapiens	CHEMBL5243739	single protein format
CHEMBL4555697		IC50	=	433.0	nM	529.54	CC(=O)OC[C@](C)(OC(C)=O)[C@@H]1C[C@@H]2[C@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]2(C)[C@H](OC(C)=O)C1	Homo sapiens	CHEMBL4482751	cell-based format
CHEMBL179229		IC50	=	640.0	nM	581.62	CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C3C(=O)C4=C(O)OC(c5cccnc5)C=C4OC3(C)C(OC(C)=O)=CC12	Homo sapiens	CHEMBL830337	cell-based format