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
CHEMBL4104286		IC50	=	0.02	nM	511.5	C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCCO2	Homo sapiens	CHEMBL4031184	assay format
CHEMBL4061359		IC50	=	0.029	nM	515.46	C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCCO2	Homo sapiens	CHEMBL4031184	assay format
CHEMBL3895181		IC50	=	0.03	nM	484.64	C=CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2CCc3cc(C(=O)Nc4cccnc4C)ccc3[C@H]21	Homo sapiens	CHEMBL3872103	cell-based format
CHEMBL3911831		IC50	=	0.03	nM	503.52	CSc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)cc1	Homo sapiens	CHEMBL3868161	cell-based format
CHEMBL4086388		IC50	=	0.032	nM	495.5	C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCC2	Homo sapiens	CHEMBL4031184	assay format
CHEMBL3973775		IC50	=	0.04	nM	508.48	C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cnc2ccccc2c1	Homo sapiens	CHEMBL3868161	cell-based format
CHEMBL3902818		IC50	=	0.04	nM	507.49	C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2ccccc2c1	Homo sapiens	CHEMBL3868161	cell-based format
CHEMBL4072756		IC50	=	0.049	nM	487.45	COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1	Homo sapiens	CHEMBL4031184	assay format
CHEMBL3920760		IC50	=	0.05	nM	473.59	CCc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(C)(C)C)cc1	Homo sapiens	CHEMBL3868161	cell-based format
CHEMBL4094154		IC50	=	0.066	nM	511.5	C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCOC2	Homo sapiens	CHEMBL4031184	assay format
CHEMBL3933702		IC50	=	0.07	nM	569.15	CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](OCc3ccc(Cl)cc3)C[C@@]21C	Homo sapiens	CHEMBL3872103	cell-based format
CHEMBL3901719		IC50	=	0.08	nM	475.56	COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(C)(C)C)c1	Homo sapiens	CHEMBL3868161	cell-based format
CHEMBL3940724		IC50	=	0.09	nM	471.49	Cc1nc(C(=O)N[C@@H](C)[C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccccc2)no1	Homo sapiens	CHEMBL3868161	cell-based format
CHEMBL3960682		IC50	=	0.09	nM	471.49	Cc1nnc(C(=O)N[C@@H](C)[C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccccc2)o1	Homo sapiens	CHEMBL3868161	cell-based format
CHEMBL222900		IC50	=	0.1	nM	430.59	CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)c(C)c3)C[C@@]21C	Homo sapiens	CHEMBL909042	single protein format
CHEMBL3915997		IC50	=	0.13	nM	457.43	C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1	Homo sapiens	CHEMBL3868161	cell-based format
CHEMBL4066614		IC50	=	0.156	nM	511.5	C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)COCO2	Homo sapiens	CHEMBL4031184	assay format
CHEMBL397920		IC50	=	0.2	nM	488.61	CO/N=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	Homo sapiens	CHEMBL896156	cell-based format
CHEMBL1644760		IC50	=	0.2	nM	354.88	Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2C	Homo sapiens	CHEMBL1648954	cell-based format
CHEMBL394369		IC50	=	0.2	nM	447.56	COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CO)O2)C(C)=CC(C)(C)N3	Homo sapiens	CHEMBL896156	cell-based format