3D structures mapped by conservation among orthologs

[ Domain: "TIM barrels" // Aldo_ket_red ]

 PyMOL session

[ Domain: "TIM barrels" // Aldo_ket_red,RNAse_Pc_like ]

 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
CHEMBL2260162		IC50	=	0.13	nM	308.27	O=C(O)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O	Homo sapiens	CHEMBL3056339	single protein format
CHEMBL2260155		IC50	=	0.15	nM	221.24	O=C1NC(=O)/C(=C\c2cccc(O)c2)S1	Homo sapiens	CHEMBL3056339	single protein format
CHEMBL2260152		IC50	=	0.26	nM	369.4	COC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O	Homo sapiens	CHEMBL3056339	single protein format
CHEMBL1645384		IC50	=	0.28	nM	297.34	O=C1NC(=O)/C(=C/c2cccc(Oc3ccccc3)c2)S1	Homo sapiens	CHEMBL3056339	single protein format
CHEMBL2260158		IC50	=	0.49	nM	279.27	O=C(O)CN1C(=O)S/C(=C/c2ccc(O)cc2)C1=O	Homo sapiens	CHEMBL3056339	single protein format
CHEMBL2260153		IC50	=	0.66	nM	339.37	O=C(O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O	Homo sapiens	CHEMBL3056339	single protein format
CHEMBL2260163		IC50	=	0.82	nM	308.27	O=C(O)CN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O	Homo sapiens	CHEMBL3056339	single protein format
CHEMBL240725		IC50	=	0.84	nM	324.75	Cc1c(S(=O)(=O)c2ccc(=O)[nH]n2)oc2ccc(Cl)cc12	Homo sapiens	CHEMBL821471	single protein format
CHEMBL20207		IC50	=	1.0	nM	385.83	O=C(O)Cc1nn(Cc2nc3cccc(Cl)c3s2)c(=O)c2ccccc12	Homo sapiens	CHEMBL641353	assay format
CHEMBL2260159		IC50	=	1.19	nM	305.31	O=C(O)/C=C/CN1C(=O)S/C(=C/c2ccc(O)cc2)C1=O	Homo sapiens	CHEMBL3056339	single protein format
CHEMBL2260161		IC50	=	1.32	nM	292.32	COC(=O)CN1C(=O)S/C(=C/c2cccc(N)c2)C1=O	Homo sapiens	CHEMBL3056339	single protein format
CHEMBL20024		IC50	=	2.0	nM	369.38	O=C(O)Cc1nn(Cc2nc3c(F)cccc3s2)c(=O)c2ccccc12	Homo sapiens	CHEMBL641353	assay format
CHEMBL69956		IC50	=	2.1	nM	420.37	O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ncccc12	Homo sapiens	CHEMBL643096	assay format
CHEMBL198096		IC50	=	3.0	nM	308.29	Cc1c(S(=O)(=O)c2ccc(O)nn2)oc2ccc(F)cc12	Homo sapiens	CHEMBL880577	single protein format
CHEMBL20169		IC50	=	3.1	nM	430.28	O=C(O)Cc1nn(Cc2nc3cc(Br)ccc3s2)c(=O)c2ccccc12	Homo sapiens	CHEMBL641353	assay format
CHEMBL143234		IC50	=	3.2	nM	371.3	O=C(O)Cc1nn(Cc2nc3cc(F)cc(F)c3o2)c(=O)c2ccccc12	Homo sapiens	CHEMBL641358	assay format
CHEMBL71966		IC50	=	3.3	nM	376.32	Cc1c(CC(=O)O)nn(Cc2nc(-c3cccc(F)c3F)no2)c(=O)c1C	Homo sapiens	CHEMBL643096	assay format
CHEMBL20015		IC50	=	3.5	nM	385.83	O=C(O)Cc1nn(Cc2nc3c(Cl)cccc3s2)c(=O)c2ccccc12	Homo sapiens	CHEMBL641353	assay format
CHEMBL304995		IC50	=	4.0	nM	391.4	O=C(O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2c1CCCC2	Homo sapiens	CHEMBL643096	assay format
CHEMBL278991		IC50	=	4.0	nM	420.28	O=C(O)Cc1nn(Cc2nc3cc(Cl)cc(Cl)c3s2)c(=O)c2ccccc12	Homo sapiens	CHEMBL641353	assay format