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
CHEMBL138173		IC50	=	0.04	nM	435.65	C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2	Homo sapiens	CHEMBL873205	single protein format
CHEMBL2282783		IC50	=	0.04	nM	451.65	C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)OC1C2CC3CC(C2)CC1C3	Homo sapiens	CHEMBL3078155	single protein format
CHEMBL137733		IC50	=	0.07	nM	450.67	C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3	Homo sapiens	CHEMBL873205	single protein format
CHEMBL2282782		IC50	=	0.07	nM	450.67	C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2	Homo sapiens	CHEMBL3078155	single protein format
CHEMBL420020		IC50	=	0.08	nM	357.54	CC(C)CC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	Homo sapiens	CHEMBL873205	single protein format
CHEMBL2282766		IC50	=	0.08	nM	357.54	CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	Homo sapiens	CHEMBL3078155	single protein format
CHEMBL2282776		IC50	=	0.09	nM	482.67	C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1	Homo sapiens	CHEMBL3078155	single protein format
CHEMBL308258		IC50	=	0.09	nM	558.77	C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1	Homo sapiens	CHEMBL873205	single protein format
CHEMBL24088		IC50	=	0.09	nM	482.67	C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1	Homo sapiens	CHEMBL873205	single protein format
CHEMBL2282775		IC50	=	0.09	nM	558.77	C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1	Homo sapiens	CHEMBL3078155	single protein format
CHEMBL25516		IC50	<	0.1	nM	504.76	CC(C)(C)c1cc(NC(=O)[C@H]2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)cc(C(C)(C)C)c1	Homo sapiens	CHEMBL809999	single protein format
CHEMBL283430		IC50	<	0.1	nM	529.55	C[C@]12CCC(=O)C(Cl)=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N(c1ccc(Cl)cc1)C1CCCC1	Homo sapiens	CHEMBL809999	single protein format
CHEMBL322749		IC50	<	0.1	nM	468.64	C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(-c4ccccc4)c3)CCC12	Homo sapiens	CHEMBL805433	single protein format
CHEMBL108625		IC50	=	0.1	nM	426.99	C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(Cl)c3)CCC12	Homo sapiens	CHEMBL805433	single protein format
CHEMBL1200969		IC50	<	0.1	nM	528.54	C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12	Homo sapiens	CHEMBL4371137	single protein format
CHEMBL111142		IC50	<	0.1	nM	468.64	C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3-c3ccccc3)CCC12	Homo sapiens	CHEMBL805433	single protein format
CHEMBL282037		IC50	<	0.1	nM	562.98	C[C@]12CCC(=O)C(Cl)=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F	Homo sapiens	CHEMBL809999	single protein format
CHEMBL108028		IC50	<	0.1	nM	426.99	C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3Cl)CCC12	Homo sapiens	CHEMBL805433	single protein format
CHEMBL107565		IC50	<	0.1	nM	406.57	Cc1ccccc1NC(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C	Homo sapiens	CHEMBL805433	single protein format
CHEMBL323996		IC50	<	0.1	nM	482.67	C[C@]12CCC3C(CNC4=CC(=O)CC[C@@]43C)C1CCC2C(=O)NC(c1ccccc1)c1ccccc1	Homo sapiens	CHEMBL805433	single protein format