3D structures mapped by conservation among orthologs

[ Domain: "C2 domain" // RNAse_Pc_like,C2_1 ]

 PyMOL session

[ Domain: "Protein kinase" // Pkinase_Tyr ]

 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
CHEMBL48636		IC50	=	0.6	nM	521.48	O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	Homo sapiens	CHEMBL772753	single protein format
CHEMBL427118		IC50	=	0.6	nM	521.48	O=C(N[C@@H]1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	Homo sapiens	CHEMBL758469	single protein format
CHEMBL52529		IC50	=	0.6	nM	521.48	O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	Homo sapiens	CHEMBL767397	single protein format
CHEMBL1996510		IC50	=	1.0	nM	424.46	O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1nc(N2CCNCC2)nc2ccccc12	Homo sapiens	CHEMBL2156015	single protein format
CHEMBL71331		IC50	=	1.0	nM	521.48	O=C(NC1CCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	Homo sapiens	CHEMBL767402	single protein format
CHEMBL2151411		IC50	=	1.7	nM	452.52	Cc1cccc2c(C3=C(c4nc(N5CCN(C)CC5)nc5ccccc45)C(=O)NC3=O)c[nH]c12	Homo sapiens	CHEMBL2156015	single protein format
CHEMBL2153750		IC50	=	1.9	nM	456.48	CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(F)ccc3n2)CC1	Homo sapiens	CHEMBL2156015	single protein format
CHEMBL306427		IC50	=	2.0	nM	551.5	O=C(N[C@H]1C[C@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	Homo sapiens	CHEMBL770098	single protein format
CHEMBL75661		IC50	=	2.0	nM	551.5	O=C(N[C@@H]1C[C@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	Homo sapiens	CHEMBL770096	single protein format
CHEMBL494089		IC50	=	2.0	nM	425.49	CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21	Homo sapiens	CHEMBL1028105	single protein format
CHEMBL2147537		IC50	=	2.0	nM	279.35	C[C@H](N)CNc1nc(-c2ccncc2)cc2cnccc12	Homo sapiens	CHEMBL2150524	single protein format
CHEMBL417051		IC50	=	2.0	nM	536.49	N[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1	Homo sapiens	CHEMBL770098	single protein format
CHEMBL432168		IC50	=	3.0	nM	536.49	N[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1	Homo sapiens	CHEMBL770096	single protein format
CHEMBL295806		IC50	=	3.0	nM	492.48	O=C(OC1CCCC1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1	Homo sapiens	CHEMBL772753	single protein format
CHEMBL59677		IC50	=	3.0	nM	521.48	O=C(N[C@@H]1CNC[C@H]1NC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	Homo sapiens	CHEMBL767401	single protein format
CHEMBL306580		IC50	=	3.0	nM	537.48	O=C(N[C@@H]1CC(O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	Homo sapiens	CHEMBL770096	single protein format
CHEMBL308263		IC50	=	3.0	nM	550.52	NC[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1	Homo sapiens	CHEMBL770096	single protein format
CHEMBL421866		IC50	=	3.0	nM	550.52	NC[C@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1	Homo sapiens	CHEMBL770098	single protein format
CHEMBL307708		IC50	=	3.0	nM	550.52	NC[C@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1	Homo sapiens	CHEMBL770096	single protein format
CHEMBL67290		IC50	=	3.0	nM	550.52	NC[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1	Homo sapiens	CHEMBL770098	single protein format