3D structures mapped by conservation among orthologs

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

 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
CHEMBL273453		IC50	=	0.305	nM	360.45	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	Homo sapiens	CHEMBL4263480	cell-based format
CHEMBL4087205		IC50	=	1.2	nM	541.04	Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C[C@H](C)O)n1-c1ccc(Cl)cc1-c1ccc(F)cc1	Homo sapiens	CHEMBL4008019	cell-based format
CHEMBL4102708		IC50	=	1.3	nM	339.39	CC(=O)Oc1ccc(CCc2cc(C)c3c(c2)NC(=O)CO3)c(C)c1	Homo sapiens	CHEMBL4008036	cell-based format
CHEMBL1393		IC50	=	1.6	nM	416.58	CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12	Homo sapiens	CHEMBL1111215	cell-based format
CHEMBL3263752		IC50	=	1.8	nM	404.47	COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O	Homo sapiens	CHEMBL3265995	single protein format
CHEMBL3775752		IC50	=	2.0	nM	373.38	O=C1COc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2N1	Homo sapiens	CHEMBL3776776	assay format
CHEMBL4078451		IC50	<	2.0	nM	325.36	CC(=O)Oc1ccc(CCc2ccc3c(c2)NC(=O)CO3)c(C)c1	Homo sapiens	CHEMBL4008036	cell-based format
CHEMBL3263768		IC50	=	2.2	nM	471.53	COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)Nc1nnn[nH]1	Homo sapiens	CHEMBL3265996	single protein format
CHEMBL3263760		IC50	=	2.7	nM	403.49	COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(N)=O	Homo sapiens	CHEMBL3265996	single protein format
CHEMBL3263766		IC50	=	2.8	nM	481.58	COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)NS(C)(=O)=O	Homo sapiens	CHEMBL3265996	single protein format
CHEMBL4065788		IC50	=	3.1	nM	514.95	Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C[C@H](C)O)n1-c1ccc(Cl)cc1C(F)(F)F	Homo sapiens	CHEMBL4008019	cell-based format
CHEMBL3926496		IC50	=	3.3	nM	366.5	C[C@@]12CCC(=O)C=C1[C@H]1C[C@H]1[C@@H]1[C@H]3[C@H]4C[C@H]4[C@]4(CCC(=O)O4)[C@]3(C)CC[C@H]12	Homo sapiens	CHEMBL3706043	assay format
CHEMBL3263764		IC50	=	3.3	nM	418.5	CNC(=O)c1ccc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)nc1OC	Homo sapiens	CHEMBL3265996	single protein format
CHEMBL4064750		IC50	=	3.7	nM	500.93	Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCO)n1-c1ccc(Cl)cc1C(F)(F)F	Homo sapiens	CHEMBL4008019	cell-based format
CHEMBL3263762		IC50	=	3.7	nM	431.54	COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)N(C)C	Homo sapiens	CHEMBL3265996	single protein format
CHEMBL4078631		IC50	=	3.8	nM	512.53	Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn([C@H](C)[C@H](C)O)c1-c1ccc(F)cc1C(F)(F)F	Homo sapiens	CHEMBL4008019	cell-based format
CHEMBL3263767		IC50	=	4.1	nM	482.57	COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)NS(C)(=O)=O	Homo sapiens	CHEMBL3265996	single protein format
CHEMBL3263763		IC50	=	4.3	nM	404.47	COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(N)=O	Homo sapiens	CHEMBL3265996	single protein format
CHEMBL3263757		IC50	=	4.4	nM	418.5	CCOc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O	Homo sapiens	CHEMBL3265996	single protein format
CHEMBL3643690		IC50	=	4.7	nM	273.31	Cc1cc(F)ccc1CCc1ccnc(NC(N)=O)c1	Homo sapiens	CHEMBL3705363	assay format