3D structures mapped by conservation among orthologs

[ Domain: "FMN-binding split barrel 2" // Trypsin_1 ]

 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
CHEMBL2367667		IC50	=	0.036	nM	490.58	C=CC[C@H]1C(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12	Homo sapiens	CHEMBL675349	single protein format
CHEMBL3617973		IC50	=	0.065	nM	474.46	CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1	Homo sapiens	CHEMBL4265089	single protein format
CHEMBL293138		IC50	=	0.1	nM	388.49	CC(SC(=O)c1cccs1)C(=O)NCC(=O)N1CSCC1C(=O)O	Homo sapiens	CHEMBL679049	single protein format
CHEMBL3617966		IC50	=	0.21	nM	477.45	CNC(=O)c1cc(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O	Homo sapiens	CHEMBL3620524	single protein format
CHEMBL4744163		IC50	=	0.25	nM	473.48	CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=N)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1	Homo sapiens	CHEMBL4709767	single protein format
CHEMBL5280380		IC50	=	0.27	nM	371.24	COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](B(O)O)C(C)C)C(C)C	Homo sapiens	CHEMBL5234392	single protein format
CHEMBL3655706		IC50	<	0.3	nM	531.54	[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)C3CCCCC3)nn2[C@@H]1c1ccc(C#N)cc1	Homo sapiens	CHEMBL3705097	single protein format
CHEMBL3655708		IC50	<	0.3	nM	540.5	CCOC(=O)Nc1nc2n(n1)C(c1ccc(C#N)cc1)C(C(=O)OCC)=C(C)N2c1cccc(C(F)(F)F)c1	Homo sapiens	CHEMBL3705097	single protein format
CHEMBL3655709		IC50	<	0.3	nM	508.46	[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)NCCO)nn2[C@@H]1c1ccc(C#N)cc1	Homo sapiens	CHEMBL3705097	single protein format
CHEMBL3659901		IC50	<	0.3	nM	449.44	[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NCC)nn2[C@@H]1c1ccc(C#N)cc1	Homo sapiens	CHEMBL3705097	single protein format
CHEMBL4107274		IC50	<	0.3	nM	547.52	[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)NCCO)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O	Homo sapiens	CHEMBL3887455	single protein format
CHEMBL4112686		IC50	<	0.3	nM	591.57	[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)NCCOCCO)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O	Homo sapiens	CHEMBL3887455	single protein format
CHEMBL3906167		IC50	<	0.3	nM	573.55	[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)N2CC[C@H](O)C2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O	Homo sapiens	CHEMBL3887455	single protein format
CHEMBL4115506		IC50	<	0.3	nM	499.47	[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC#N)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O	Homo sapiens	CHEMBL3887455	single protein format
CHEMBL3655705		IC50	<	0.3	nM	499.48	[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(N)nn2[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O	Homo sapiens	CHEMBL3705097	single protein format
CHEMBL4108394		IC50	<	0.3	nM	474.46	[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O	Homo sapiens	CHEMBL3887455	single protein format
CHEMBL4107159		IC50	<	0.3	nM	568.56	CN1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1S(C)(=O)=O)N(S(C)(=O)=O)C(=O)N2c1cccc(C(F)(F)F)c1	Homo sapiens	CHEMBL3887455	single protein format
CHEMBL4109050		IC50	<	0.3	nM	428.44	[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)cc1SC	Homo sapiens	CHEMBL3887455	single protein format
CHEMBL4109727		IC50	<	0.3	nM	559.53	[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)N2CC(O)C2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O	Homo sapiens	CHEMBL3887455	single protein format
CHEMBL4108333		IC50	<	0.3	nM	586.6	[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)N2CCC[C@@H](N)C2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O	Homo sapiens	CHEMBL3887455	single protein format