3D structures mapped by conservation among orthologs

[ Domain: "DEATH domain" // Death ]

 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
CHEMBL5266792		IC50	=	-9.5	nM	480.93	Cc1cc(-c2nc(C(=O)Nc3cn(C4CCS(=O)(=O)CC4)nc3C(N)=O)co2)ccn1.Cl	Homo sapiens	CHEMBL5260512	single protein format
CHEMBL4556091		IC50	=	0.026	nM	535.62	CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(N4CCC4)CC3)cc2C1=O	Homo sapiens	CHEMBL4345131	tissue-based format
CHEMBL5201062		IC50	<	0.03	nM	543.63	CO[C@H]1C[C@H](Oc2cc3nn(C4CCC5(CC4)CN(C(C)=O)C5)cc3cc2C(=O)Nc2cnc3cccnn23)C1	Homo sapiens	CHEMBL5142857	cell-based format
CHEMBL4566431		IC50	=	0.078	nM	537.6	CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(C4COC4)CC3)cc2C1=O	Homo sapiens	CHEMBL4345131	tissue-based format
CHEMBL4545898		IC50	=	0.081	nM	545.57	CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2C1=O	Homo sapiens	CHEMBL4345131	tissue-based format
CHEMBL5190644		IC50	=	0.1	nM	473.54	COc1cc2nn([C@H]3CC[C@@]4(CCC(=O)N4C)CC3)cc2cc1C(=O)Nc1cnc2cccnn12	Homo sapiens	CHEMBL5142857	cell-based format
CHEMBL4445098		IC50	=	0.1	nM	571.6	CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(C4CC(F)(F)C4)CC3)cc2C1=O	Homo sapiens	CHEMBL4345131	tissue-based format
CHEMBL4066705		IC50	=	0.1	nM	361.37	CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F	Homo sapiens	CHEMBL4015944	single protein format
CHEMBL4568894		IC50	=	0.11	nM	571.6	CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(N4CC(F)(F)C4)CC3)cc2C1=O	Homo sapiens	CHEMBL4345131	tissue-based format
CHEMBL4472406		IC50	=	0.16	nM	464.53	CC(C)(O)CCN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O	Homo sapiens	CHEMBL4345131	tissue-based format
CHEMBL4475494		IC50	=	0.19	nM	482.52	CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O	Homo sapiens	CHEMBL4345131	tissue-based format
CHEMBL5196239		IC50	=	0.2	nM	491.55	COc1cc2nn([C@H]3CC[C@H](N(C)C(=O)[C@@H](C)O)CC3)cc2cc1C(=O)Nc1cnc2cccnn12	Homo sapiens	CHEMBL5142857	cell-based format
CHEMBL5176061		IC50	=	0.2	nM	473.54	COc1cc2nn([C@H]3CC[C@@]4(CC3)CC(=O)N(C)C4)cc2cc1C(=O)Nc1cnc2cccnn12	Homo sapiens	CHEMBL5142857	cell-based format
CHEMBL4081711		IC50	=	0.2	nM	361.37	CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12	Homo sapiens	CHEMBL4015944	single protein format
CHEMBL3590479		IC50	=	0.2	nM	404.43	Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)F)n1	Homo sapiens	CHEMBL3592269	single protein format
CHEMBL3634383		IC50	=	0.2	nM	421.48	Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)F)n1	Homo sapiens	CHEMBL3637446	single protein format
CHEMBL3634510		IC50	=	0.2	nM	404.43	Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCCNC4)nc23)c(C(F)F)n1	Homo sapiens	CHEMBL3637446	single protein format
CHEMBL4520946		IC50	=	0.2	nM	360.39	CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1cccc2cc(C(N)=O)c(OC)cc12	Homo sapiens	CHEMBL4331758	single protein format
CHEMBL5202941		IC50	=	0.2	nM	461.53	COc1cc2nn([C@H]3CC[C@H](N(C)C(C)=O)CC3)cc2cc1C(=O)Nc1cnc2cccnn12	Homo sapiens	CHEMBL5142857	cell-based format
CHEMBL3353189		IC50	=	0.24	nM	445.79	Cl.Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(N)=O)n1	Homo sapiens	CHEMBL3380177	single protein format