3D structures mapped by conservation among orthologs

[ Domain: "Legumain prodomain" // KOG1348 ]

 PyMOL session

[ Domain: "Caspase-like" // Peptidase_C13 ]

 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
CHEMBL5413711		IC50	=	0.1	nM	517.97	Cc1nnc(C#C[C@H](CC(N)=O)NC(=O)[C@@H]2c3ccccc3CN2C(=O)C2(c3ccc(Cl)cc3)CC2)o1	Homo sapiens	CHEMBL5360418	single protein format
CHEMBL5420042		IC50	=	0.1	nM	513.99	NC(=O)C[C@@H](C#Cc1ccncn1)NC(=O)[C@@H]1c2ccccc2CN1C(=O)C1(c2ccc(Cl)cc2)CC1	Homo sapiens	CHEMBL5360418	single protein format
CHEMBL4545652		IC50	=	0.12	nM	467.55	Cn1ncc2cccc(-c3ccc(S(=O)(=O)CC(C)(C)C(=O)N[C@H](C#N)CC(N)=O)cc3)c21	Homo sapiens	CHEMBL4341724	single protein format
CHEMBL5394077		IC50	=	0.2	nM	471.97	NC(=O)C[C@@H](C#Cc1ccncn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(Cl)s2)CC1	Homo sapiens	CHEMBL5360418	single protein format
CHEMBL5402155		IC50	=	0.2	nM	515.49	NC(=O)C[C@@H](C#Cc1ccncn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1	Homo sapiens	CHEMBL5360418	single protein format
CHEMBL5412556		IC50	=	0.2	nM	490.87	NC(=O)CN(NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1)C(=O)CCl	Homo sapiens	CHEMBL5369182	single protein format
CHEMBL5427662		IC50	=	0.2	nM	540.5	CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1	Homo sapiens	CHEMBL5379374	single protein format
CHEMBL5402221		IC50	=	0.2	nM	513.99	NC(=O)C[C@@H](C#Cc1cnccn1)NC(=O)[C@@H]1c2ccccc2CN1C(=O)C1(c2ccc(Cl)cc2)CC1	Homo sapiens	CHEMBL5360418	single protein format
CHEMBL5425743		IC50	=	0.2	nM	475.96	Cc1nnc(C#C[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C2(c3ccc(Cl)s3)CC2)o1	Homo sapiens	CHEMBL5360418	single protein format
CHEMBL4438891		IC50	=	0.26	nM	467.55	Cn1cc2cc(-c3ccc(S(=O)(=O)CC(C)(C)C(=O)N[C@H](C#N)CC(N)=O)cc3)ccc2n1	Homo sapiens	CHEMBL4341724	single protein format
CHEMBL5418321		IC50	=	0.3	nM	508.98	COc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)NN(CC(N)=O)C(=O)CCl)cc2)cc1	Homo sapiens	CHEMBL5369182	single protein format
CHEMBL5415768		IC50	=	0.3	nM	519.48	Cc1nnc(C#C[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)o1	Homo sapiens	CHEMBL5379374	single protein format
CHEMBL5417499		IC50	=	0.4	nM	467.96	C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2cnn(Cc3ccccc3)c2Cl)CC1	Homo sapiens	CHEMBL5379374	single protein format
CHEMBL4556228		IC50	=	0.47	nM	470.58	CC(C)(CS(=O)(=O)c1ccccc1-c1ccc2ncsc2c1)C(=O)N[C@H](C#N)CC(N)=O	Homo sapiens	CHEMBL4341724	single protein format
CHEMBL5399304		IC50	=	0.5	nM	496.51	N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OCc3ccc(F)cc3F)cc2)CC1	Homo sapiens	CHEMBL5379374	single protein format
CHEMBL5419921		IC50	=	0.6	nM	515.49	NC(=O)C[C@@H](C#Cc1ncccn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1	Homo sapiens	CHEMBL5379374	single protein format
CHEMBL5409889		IC50	=	0.8	nM	582.5	NC(=O)C[C@@H](C#Cc1cccc(C(F)(F)F)n1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1	Homo sapiens	CHEMBL5379374	single protein format
CHEMBL5406157		IC50	=	0.8	nM	446.51	N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(Oc3ccccc3)cc2)CC1	Homo sapiens	CHEMBL5379374	single protein format
CHEMBL3264590		IC50	=	0.9	nM	464.52	CCOc1cccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)c1	Homo sapiens	CHEMBL3267446	single protein format
CHEMBL5407269		IC50	=	0.9	nM	477.48	C#C[C@H](CC(N)=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C1(c3ccc(OC(F)(F)F)cc3)CC1)C2(C)C	Homo sapiens	CHEMBL5379374	single protein format