3D structures mapped by conservation among orthologs

[ Domain: "HAD-like" // HAD_2 ]

 PyMOL session

[ Domain: "alpha/beta-Hydrolases" // Hydrolase_4_2 ]

 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
CHEMBL5190894		IC50	=	0.03	nM	511.45	Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CCCC1)C(=O)Nc1ccc(Cl)cc1	Homo sapiens	CHEMBL5129004	single protein format
CHEMBL5425833		IC50	=	0.05	nM	595.8	CCC(=O)N1CCCN(C(=O)C2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)C2)CC1	Homo sapiens	CHEMBL5381165	single protein format
CHEMBL4745610		IC50	=	0.082	nM	550.08	O=C(Cc1ccccc1)Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1	Homo sapiens	CHEMBL4712087	single protein format
CHEMBL4781218		IC50	=	0.1	nM	585.52	O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1	Homo sapiens	CHEMBL4712087	single protein format
CHEMBL3104615		IC50	=	0.125	nM	497.46	O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1	Homo sapiens	CHEMBL3106763	cell-based format
CHEMBL5428998		IC50	=	0.14	nM	456.61	C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(N)=O)C4)cc1F)(C3)C2	Homo sapiens	CHEMBL5381165	single protein format
CHEMBL5403016		IC50	=	0.14	nM	560.71	C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)NC(CO)(CO)CO)C4)cc1F)(C3)C2	Homo sapiens	CHEMBL5381165	single protein format
CHEMBL2436575		IC50	=	0.2	nM	498.51	O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cccc4ncccc34)CC2)C1	Homo sapiens	CHEMBL2437612	single protein format
CHEMBL2436573		IC50	=	0.2	nM	481.45	O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cc(O)ccc3F)CC2)C1	Homo sapiens	CHEMBL2437612	single protein format
CHEMBL2436579		IC50	=	0.2	nM	478.47	O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cnoc3C3CC3)CC2)C1	Homo sapiens	CHEMBL2437612	single protein format
CHEMBL4759847		IC50	=	0.25	nM	494.39	Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(F)c(Br)c3)cc2s1	Homo sapiens	CHEMBL4712087	single protein format
CHEMBL5429256		IC50	=	0.28	nM	544.71	C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)N(CCO)CCO)C4)cc1F)(C3)C2	Homo sapiens	CHEMBL5381165	single protein format
CHEMBL5430146		IC50	=	0.28	nM	528.67	CC(O)CNC(=O)C1CCCN(C(=O)c2ccc(NC(=O)N[C@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)C1	Homo sapiens	CHEMBL5381165	single protein format
CHEMBL5417008		IC50	=	0.28	nM	530.69	C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)NC(CO)CO)C4)cc1F)(C3)C2	Homo sapiens	CHEMBL5381165	single protein format
CHEMBL5406085		IC50	=	0.28	nM	514.69	CC(O)CNC(=O)C1CCCN(Cc2ccc(NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)C1	Homo sapiens	CHEMBL5381165	single protein format
CHEMBL2436591		IC50	=	0.3	nM	441.49	CCC(CC)C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1	Homo sapiens	CHEMBL2437612	single protein format
CHEMBL5170467		IC50	=	0.3	nM	541.44	Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CCOCC1=O)C(=O)Nc1ccc(Cl)cc1	Homo sapiens	CHEMBL5129004	single protein format
CHEMBL5199526		IC50	=	0.3	nM	535.0	Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1N(CCN1CCCC1=O)C(=O)Nc1ccc(Cl)cc1	Homo sapiens	CHEMBL5129004	single protein format
CHEMBL2436563		IC50	=	0.3	nM	467.44	O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1	Homo sapiens	CHEMBL2437612	single protein format
CHEMBL2436574		IC50	=	0.3	nM	481.9	O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3ccccc3Cl)CC2)C1	Homo sapiens	CHEMBL2437612	single protein format