3D structures mapped by conservation among orthologs

[ Domain: "Nuclear receptor ligand-binding domain" // Hormone_recep_1 ]

 PyMOL session

[ Domain: "LIM domain-like" // zf-C4 ]

 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
CHEMBL1608		IC50	=	0.17	nM	415.58	CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(NC)cc3)C[C@@]21C	Homo sapiens	CHEMBL1069507	cell-based format
CHEMBL1276308		IC50	=	0.18	nM	429.6	CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C	Homo sapiens	CHEMBL764070	cell-based format
CHEMBL3421892		IC50	=	0.2	nM	498.86	Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4cc(F)ccc4Cl)CCC3)C(F)(F)F)cc12	Homo sapiens	CHEMBL3424581	single protein format
CHEMBL196003		IC50	=	0.236	nM	326.48	CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C	Homo sapiens	CHEMBL4263482	cell-based format
CHEMBL239957		IC50	=	0.4	nM	322.44	Cn1c(C#N)ccc1-c1ccc2[nH]c(=S)n(C3CCCC3)c2c1	Homo sapiens	CHEMBL898046	cell-based format
CHEMBL452860		IC50	=	0.44	nM	529.72	CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)O)cc3)C[C@@]21C	Homo sapiens	CHEMBL1069507	cell-based format
CHEMBL539163		IC50	=	0.5	nM	297.38	Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2	Homo sapiens	CHEMBL934256	cell-based format
CHEMBL1908373		IC50	=	1.6	nM	449.64	CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H](CC[C@]3(O)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1	Homo sapiens	CHEMBL764070	cell-based format
CHEMBL492021		IC50	=	2.4	nM	363.44	Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1cccs1)OCC(=O)N2	Homo sapiens	CHEMBL983679	cell-based format
CHEMBL164187		IC50	=	2.9	nM	338.48	Cc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)OC(C)N2	Homo sapiens	CHEMBL763447	cell-based format
CHEMBL3687970		IC50	=	3.0	nM	312.45	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21C=CCO1	Homo sapiens	CHEMBL3706044	assay format
CHEMBL282650		IC50	=	3.0	nM	300.41	CC1(C)OC(S)=Nc2ccc(-c3csc(C#N)c3)cc21	Homo sapiens	CHEMBL767015	cell-based format
CHEMBL567438		IC50	=	3.0	nM	304.39	C#CCC1(O)CC(C)(C)c2cc(-c3ccc(C#N)n3C)ccc21	Homo sapiens	CHEMBL1043898	cell-based format
CHEMBL1162		IC50	=	3.2	nM	298.43	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	Homo sapiens	CHEMBL768145	assay format
CHEMBL305298		IC50	=	3.3	nM	305.38	Cn1c(C#N)ccc1-c1ccc2c(c1)C1(CCCCC1)C(=O)N2	Homo sapiens	CHEMBL934256	cell-based format
CHEMBL522432		IC50	=	3.4	nM	363.44	Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccsc1)OCC(=O)N2	Homo sapiens	CHEMBL983679	cell-based format
CHEMBL103		IC50	=	3.5	nM	314.47	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	Homo sapiens	CHEMBL763446	cell-based format
CHEMBL408648		IC50	=	3.6	nM	323.37	Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C1(CCCCC1)C(=O)N2	Homo sapiens	CHEMBL934256	cell-based format
CHEMBL523659		IC50	=	3.8	nM	349.42	CC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21	Homo sapiens	CHEMBL983679	cell-based format
CHEMBL182961		IC50	=	3.8	nM	543.7	CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H]4C[C@@H](O)CC(=O)O4)cc3)C[C@@]21C	Homo sapiens	CHEMBL828479	single protein format