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
CHEMBL2403550		IC50	=	0.006	nM	395.52	Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C	Homo sapiens	CHEMBL2405025	single protein format
CHEMBL2403549		IC50	=	0.0092	nM	395.52	Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C	Homo sapiens	CHEMBL2405025	single protein format
CHEMBL5289089		IC50	=	0.32	nM	328.41	Cc1c(O)c(=O)ccn1-c1ccc(OCCCN2CCCC2)cc1	Homo sapiens	CHEMBL5228402	single protein format
CHEMBL2391151		IC50	=	0.48	nM	418.37	CC1CCCN1C1CCN(c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)C1	Homo sapiens	CHEMBL2394850	single protein format
CHEMBL129542		IC50	=	0.53	nM	316.49	c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1	Homo sapiens	CHEMBL940222	single protein format
CHEMBL2403548		IC50	=	0.66	nM	395.52	Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C	Homo sapiens	CHEMBL2405025	single protein format
CHEMBL2403551		IC50	=	0.71	nM	395.52	Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C	Homo sapiens	CHEMBL2405025	single protein format
CHEMBL129306		IC50	=	0.72	nM	332.49	OC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1	Homo sapiens	CHEMBL940222	single protein format
CHEMBL3677895		IC50	=	0.834	nM	309.41	N#Cc1cccc(C2CC2C(=O)N2CCN(C3CCC3)CC2)c1	Homo sapiens	CHEMBL3705497	assay format
CHEMBL2387311		IC50	=	0.95	nM	433.38	CC1CCCN1C1CCN(c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1	Homo sapiens	CHEMBL2394850	single protein format
CHEMBL259264		IC50	=	0.98	nM	360.54	OCCC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1	Homo sapiens	CHEMBL940222	single protein format
CHEMBL4463918		IC50	=	1.0	nM	451.62	Cc1nn(CCOCCOCCN)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1	Homo sapiens	CHEMBL4312091	cell-based format
CHEMBL259482		IC50	=	1.3	nM	346.52	OCC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1	Homo sapiens	CHEMBL940222	single protein format
CHEMBL3677894		IC50	=	1.37	nM	363.3	O=C(C1CC1c1cccc(Br)c1)N1CCN(C2CCC2)CC1	Homo sapiens	CHEMBL3705497	assay format
CHEMBL476373		IC50	=	1.7	nM	363.46	Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1	Homo sapiens	CHEMBL5228402	single protein format
CHEMBL268229		IC50	=	2.3	nM	125.17	C[C@@H](N)Cc1c[nH]cn1	Homo sapiens	CHEMBL2395100	cell-based format
CHEMBL5277860		IC50	=	3.0	nM	493.74	C[C@]12CC[C@@H]3c4ccc(OCCCN5CCC(C(N)=O)CC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1	Homo sapiens	CHEMBL5263166	cell-based format
CHEMBL3677897		IC50	=	3.69	nM	272.39	CC(C)N1CCN(C(=O)C2CC2c2ccccc2)CC1	Homo sapiens	CHEMBL3705497	assay format
CHEMBL5286329		IC50	=	3.9	nM	452.68	C[C@]12CC[C@@H]3c4ccc(OCCCN5CCC(O)C5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1	Homo sapiens	CHEMBL5263166	cell-based format
CHEMBL5280351		IC50	=	4.2	nM	466.71	C[C@]12CC[C@@H]3c4ccc(OCCCN5CCC(O)CC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1	Homo sapiens	CHEMBL5263166	cell-based format