3D structures mapped by conservation among orthologs

[ Domain: "Immunoglobulin/Fibronectin type III/E set domains/PapD-like" // I-set ]

 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
CHEMBL5173892		IC50	=	0.11	nM	461.57	COc1cc(CCc2cc(-c3nc4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4[nH]3)n[nH]2)cc(OC)c1	Homo sapiens	CHEMBL5096258	assay format
CHEMBL4870179		IC50	=	0.15	nM	374.35	COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1F	Homo sapiens	CHEMBL4810138	single protein format
CHEMBL5175256		IC50	=	0.2	nM	449.53	[2H]C([2H])([2H])NC(=O)c1cncc(-c2cnn3cc(-c4ccn(C(C)C)n4)c(N[C@H]4CCOC4)nc23)c1	Homo sapiens	CHEMBL5100345	cell-based format
CHEMBL3800526		IC50	=	0.2	nM	513.65	COc1cc(CCc2cc(Nc3ncnc4cc(N5CCN6CCCCC6C5)ccc34)n[nH]2)cc(OC)c1	Homo sapiens	CHEMBL3803146	single protein format
CHEMBL5189383		IC50	=	0.2	nM	446.56	COc1cc(OC)cc(N(CCNC(C)C)c2ccc3nc(-c4cnn(C)c4)cnc3c2)c1	Homo sapiens	CHEMBL5100345	cell-based format
CHEMBL4862576		IC50	=	0.2	nM	462.55	COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)c(=O)n3c2)c1	Homo sapiens	CHEMBL4838031	cell-based format
CHEMBL3798625		IC50	=	0.2	nM	501.64	COc1cc(CCc2cc(Nc3ncnc4cc(N5C[C@@H](C)N(C)[C@@H](C)C5)ccc34)n[nH]2)cc(OC)c1	Homo sapiens	CHEMBL3803146	single protein format
CHEMBL5171314		IC50	=	0.27	nM	451.5	COc1cc(CCc2cc(-c3nc4cc(F)c(N5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1	Homo sapiens	CHEMBL5096258	assay format
CHEMBL5179660		IC50	=	0.29	nM	479.56	COc1cc(CCc2cc(-c3nc4cc(F)c(N5C[C@@H](C)O[C@@H](C)C5)cc4[nH]3)n[nH]2)cc(OC)c1	Homo sapiens	CHEMBL5096258	assay format
CHEMBL3797507		IC50	=	0.3	nM	556.5	CCN1CCN(c2ccc3c(Nc4cc(CCc5c(Cl)c(OC)cc(OC)c5Cl)[nH]n4)ncnc3c2)CC1	Homo sapiens	CHEMBL3803146	single protein format
CHEMBL3701266		IC50	<	0.3	nM	405.46	C=CC(=O)N1CC(N2C=C(C#Cc3cc(OC)cc(OC)c3)C3C(N)=NC=NC32)C1	Homo sapiens	CHEMBL3705582	single protein format
CHEMBL4862823		IC50	=	0.3	nM	390.8	COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1F	Homo sapiens	CHEMBL4810138	single protein format
CHEMBL3701278		IC50	<	0.3	nM	475.51	C=CC(=O)N1C[C@@H](n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C[C@H]1C(=O)OC	Homo sapiens	CHEMBL3705582	single protein format
CHEMBL4091628		IC50	=	0.3	nM	598.07	CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc(N5CCOCC5)c4)c3)cc2C(F)(F)F)CC1	Homo sapiens	CHEMBL4002766	single protein format
CHEMBL3797845		IC50	=	0.3	nM	501.64	COc1cc(CCc2cc(Nc3ncnc4cc(N5CCC(N(C)C)CC5)ccc34)n[nH]2)cc(OC)c1	Homo sapiens	CHEMBL3803146	single protein format
CHEMBL3701258		IC50	=	0.4	nM	417.47	C=CC(=O)N1CC[C@H](n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1	Homo sapiens	CHEMBL3705582	single protein format
CHEMBL3701256		IC50	=	0.4	nM	442.48	C#C[C@@H]1C[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)CN1C(=O)C=C	Homo sapiens	CHEMBL3705582	single protein format
CHEMBL3798342		IC50	=	0.4	nM	460.54	COc1cc(CCc2cc(Nc3ncnc4cc(N5CCOCC5)ccc34)n[nH]2)cc(OC)c1	Homo sapiens	CHEMBL3803146	single protein format
CHEMBL3797594		IC50	=	0.4	nM	487.61	COc1cc(CCc2cc(Nc3ncnc4cc(N5CCC(N(C)C)C5)ccc34)n[nH]2)cc(OC)c1	Homo sapiens	CHEMBL3803146	single protein format
CHEMBL5205436		IC50	=	0.43	nM	515.45	COc1cc(OC)c(Cl)c(CCc2cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]2)c1Cl	Homo sapiens	CHEMBL5096258	assay format