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
CHEMBL422290		IC50	=	0.227	nM	411.61	CSCCSCCC(=O)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C	Homo sapiens	CHEMBL671435	single protein format
CHEMBL495464		IC50	=	0.23	nM	435.63	Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C=C(Br)Br)N3C)cc1.Cl	Homo sapiens	CHEMBL958092	single protein format
CHEMBL91184		IC50	=	0.3	nM	344.24	COC(=O)C1C(c2ccc(Cl)c(Cl)c2)C[C@H]2C[C@@H](O)C1N2C	Homo sapiens	CHEMBL673261	tissue-based format
CHEMBL494626		IC50	=	0.32	nM	456.05	CN1[C@H]2CC[C@@H]1[C@@H](C=C(Br)Br)[C@@H](c1ccc(Cl)cc1)C2.Cl	Homo sapiens	CHEMBL958092	single protein format
CHEMBL28394		IC50	=	0.36	nM	296.24	CN1C2CCC1[C@@H](/C=C/Cl)[C@@H](c1ccc(Cl)cc1)C2	Homo sapiens	CHEMBL674120	single protein format
CHEMBL1643896		IC50	=	0.37	nM	424.33	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)N1CCCC1)[C@@H](c1ccc(I)cc1)C2	Homo sapiens	CHEMBL1646232	single protein format
CHEMBL87567		IC50	=	0.49	nM	309.41	COC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C	Homo sapiens	CHEMBL673259	tissue-based format
CHEMBL318138		IC50	=	0.57	nM	309.41	COC(=O)[C@H]1C(c2ccc3ccccc3c2)CC2CCC1N2C	Homo sapiens	CHEMBL673259	tissue-based format
CHEMBL50858		IC50	=	0.6	nM	307.82	COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)c(C)c1)N2C	Homo sapiens	CHEMBL671432	single protein format
CHEMBL169471		IC50	=	0.66	nM	314.21	COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)N2	Homo sapiens	CHEMBL673254	tissue-based format
CHEMBL3673167		IC50	=	0.7	nM	480.32	FC(F)(F)c1ccc(Oc2ccc3c(c2)CN2CCC3(c3ccc(Cl)c(Cl)c3)CC2)nn1	Homo sapiens	CHEMBL3705745	cell membrane format
CHEMBL1812741		IC50	=	0.75	nM	310.44	CCc1cc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)on1	Homo sapiens	CHEMBL1815453	cell-based format
CHEMBL606929		IC50	=	0.76	nM	344.24	COC(=O)[C@@H]1C(c2ccc(Cl)c(Cl)c2)C[C@H]2C[C@@H](O)C1N2C	Homo sapiens	CHEMBL673261	tissue-based format
CHEMBL494807		IC50	=	0.8	nM	351.92	Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C#Cc2ccccc2)N3C)cc1.Cl	Homo sapiens	CHEMBL958092	single protein format
CHEMBL494814		IC50	=	0.8	nM	372.34	CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccccc1)[C@@H](c1ccc(Cl)cc1)C2.Cl	Homo sapiens	CHEMBL958092	single protein format
CHEMBL457865		IC50	=	0.82	nM	344.28	COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@H]2CC[C@H]1N2C.Cl	Homo sapiens	CHEMBL1013549	single protein format
CHEMBL1812739		IC50	=	0.83	nM	301.43	Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1	Homo sapiens	CHEMBL1815453	cell-based format
CHEMBL522699		IC50	=	0.9	nM	417.34	CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccc([N+](=O)[O-])cc1)[C@@H](c1ccc(Cl)cc1)C2.Cl	Homo sapiens	CHEMBL958092	single protein format
CHEMBL225235		IC50	=	0.9	nM	309.43	Cc1ccc([C@H]2CC3CCC([C@H]2c2ccc(F)cc2)N3C)cc1	Homo sapiens	CHEMBL915898	single protein format
CHEMBL1683875		IC50	=	1.0	nM	300.27	CCN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1	Homo sapiens	CHEMBL1686717	single protein format