3D structures mapped by conservation among orthologs

[ Domain: "TIM barrels" // Aldo_ket_red ]

 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
CHEMBL449129		IC50	=	6.0	nM	207.01	O=C(O)c1cc(Cl)cc(Cl)c1O	Homo sapiens	CHEMBL980737	single protein format
CHEMBL2323507		IC50	=	17.73	nM	371.82	COc1ccc2c(c1)c(C)c(CCC(=O)O)n2C(=O)c1ccc(Cl)cc1	Homo sapiens	CHEMBL3888492	single protein format
CHEMBL2323508		IC50	=	30.71	nM	385.85	CCc1c(CCC(=O)O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12	Homo sapiens	CHEMBL3888492	single protein format
CHEMBL388590		IC50	=	48.0	nM	424.09	CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1	Homo sapiens	CHEMBL980737	single protein format
CHEMBL2323522		IC50	=	76.25	nM	383.83	COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCC(C(=O)O)C1	Homo sapiens	CHEMBL3888492	single protein format
CHEMBL1275703		IC50	=	100.0	nM	248.66	O=C(O)c1cc(-c2ccccc2)cc(Cl)c1O	Homo sapiens	CHEMBL1285655	cell-based format
CHEMBL2323511		IC50	=	100.0	nM	448.93	COc1ccc2c(c1)c(C)c(CCC(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1	Homo sapiens	CHEMBL3888492	single protein format
CHEMBL2323472		IC50	=	100.0	nM	371.82	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(CCl)cc1	Homo sapiens	CHEMBL3888492	single protein format
CHEMBL1275725		IC50	=	300.0	nM	232.21	O=C(O)c1cc(-c2ccccc2)cc(F)c1O	Homo sapiens	CHEMBL1285655	cell-based format
CHEMBL4293881		IC50	=	411.0	nM	371.35	CCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2	Homo sapiens	CHEMBL4265758	cell-based format
CHEMBL4291554		IC50	=	433.0	nM	425.45	COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCC4CCCC4)c32)cc([N+](=O)[O-])c1O	Homo sapiens	CHEMBL4265758	cell-based format
CHEMBL4287291		IC50	=	443.0	nM	439.47	COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCC4CCCCC4)c32)cc([N+](=O)[O-])c1O	Homo sapiens	CHEMBL4265758	cell-based format
CHEMBL387536		IC50	=	460.0	nM	293.12	O=C(O)c1cc(-c2ccccc2)cc(Br)c1O	Homo sapiens	CHEMBL968790	assay format
CHEMBL4294478		IC50	=	462.0	nM	385.38	CCCc1nn(C)c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2	Homo sapiens	CHEMBL4265758	cell-based format
CHEMBL5203670		IC50	=	470.0	nM	371.46	CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1	Homo sapiens	CHEMBL5130303	assay format
CHEMBL4294539		IC50	=	487.0	nM	343.3	COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc([N+](=O)[O-])c1O	Homo sapiens	CHEMBL4265758	cell-based format
CHEMBL4290064		IC50	=	531.0	nM	399.41	CCCCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2	Homo sapiens	CHEMBL4265758	cell-based format
CHEMBL4282842		IC50	=	534.0	nM	413.43	CCCCCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2	Homo sapiens	CHEMBL4265758	cell-based format
CHEMBL4287863		IC50	=	661.0	nM	341.33	CCCc1n[nH]c2c1C(c1ccc(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2	Homo sapiens	CHEMBL4265758	cell-based format
CHEMBL717		IC50	=	700.0	nM	386.53	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	Homo sapiens	CHEMBL3888225	assay format