3D structures mapped by conservation among orthologs

[ Domain: "Inhibitor of kappaB kinase beta dimerization domain" // KOG4250_1 ]

 PyMOL session

[ Domain: "Ubiquitin-like" // UBL_TBK1_like ]

 PyMOL session

[ Domain: "Protein kinase" // Pkinase_Tyr ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 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
CHEMBL3604928		IC50	=	0.06	nM	410.44	Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1	Homo sapiens	CHEMBL4373750	single protein format
CHEMBL4566796		IC50	=	0.7	nM	554.58	COCc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1	Homo sapiens	CHEMBL4380517	single protein format
CHEMBL5413962		IC50	=	0.8	nM	463.54	Cc1nc2c(F)cc(-c3n[nH]c4ncc(-c5cccc(S(C)(=O)=O)c5)cc34)cc2n1C(C)C	Homo sapiens	CHEMBL5331495	single protein format
CHEMBL4568087		IC50	<	1.0	nM	421.53	Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1	Homo sapiens	CHEMBL4479785	cell-based format
CHEMBL3650697		IC50	=	1.0	nM	396.45	N#Cc1cc(-c2ccnc(Nc3ccc4c(c3)CC(=O)N4)n2)ccc1N1CCCC1	Homo sapiens	CHEMBL4373769	single protein format
CHEMBL4435393		IC50	=	1.0	nM	552.61	C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1	Homo sapiens	CHEMBL4380517	single protein format
CHEMBL3218297		IC50	<	1.0	nM	422.49	CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1	Homo sapiens	CHEMBL3224498	single protein format
CHEMBL4538751		IC50	=	2.0	nM	524.55	Cc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1	Homo sapiens	CHEMBL4380517	single protein format
CHEMBL4543618		IC50	=	2.0	nM	568.6	CC(C)Oc1cncnc1-c1ccc2nc(Nc3cc([C@@H](C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1	Homo sapiens	CHEMBL4380517	single protein format
CHEMBL4436188		IC50	=	2.0	nM	566.63	C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CCC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1	Homo sapiens	CHEMBL4380517	single protein format
CHEMBL4454902		IC50	=	2.0	nM	580.62	C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(OCC5CC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1	Homo sapiens	CHEMBL4380517	single protein format
CHEMBL4537673		IC50	=	2.0	nM	553.59	C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1	Homo sapiens	CHEMBL4380517	single protein format
CHEMBL2207214		IC50	=	2.0	nM	439.56	O=C(NCCCNc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C1CC1)C1CCC1	Homo sapiens	CHEMBL2213811	single protein format
CHEMBL3682430		IC50	=	2.0	nM	455.56	N#Cc1cc(-c2ccnc(Nc3cc(C4CCNCC4)ccn3)c2)ccc1OC1CCOCC1	Homo sapiens	CHEMBL3706282	single protein format
CHEMBL2207195		IC50	=	2.0	nM	491.64	CN1CCN(C(=O)c2ccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)cc2)CC1	Homo sapiens	CHEMBL2213811	single protein format
CHEMBL3687186		IC50	=	2.0	nM	473.58	N#Cc1cc(-c2ccnc(Nc3cnn(CCC4CCNCC4)c3)n2)ccc1OC1CCOCC1	Homo sapiens	CHEMBL3706282	single protein format
CHEMBL2207212		IC50	=	2.0	nM	409.54	O=C(NCCCNc1nc(Nc2cnn(C3CCC3)c2)ncc1C1CC1)C1CCC1	Homo sapiens	CHEMBL2213811	single protein format
CHEMBL2207181		IC50	=	2.0	nM	422.3	O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)C1CCC1	Homo sapiens	CHEMBL2213811	single protein format
CHEMBL388978		IC50	=	2.18	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328628	single protein format
CHEMBL3682431		IC50	=	3.0	nM	406.45	N#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1OC1CCOCC1	Homo sapiens	CHEMBL3706282	single protein format