3D structures mapped by conservation among orthologs

[ 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
CHEMBL5396725		IC50	=	2.0	nM	371.37	Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(C(F)(F)F)cc3)cc12	Homo sapiens	CHEMBL5384774	single protein format
CHEMBL4167193		IC50	=	8.0	nM	428.66	CN(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5ccc6ccncc6c5)[C@@]4(C)CC[C@@H]32)C1	Homo sapiens	CHEMBL4150530	assay format
CHEMBL4080906		IC50	=	10.0	nM	472.63	CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]24)C=C3[C@@H](O)[C@@H]1O	Homo sapiens	CHEMBL4220220	single protein format
CHEMBL4578881		IC50	=	10.4	nM	450.61	Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2.Cl	Homo sapiens	CHEMBL4413172	single protein format
CHEMBL223360		IC50	=	24.0	nM	375.41	Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1	Homo sapiens	CHEMBL4220245	single protein format
CHEMBL4792974		IC50	=	29.0	nM	525.87	O=C(Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1ccncc1)Nc1ccc(Cl)c(C(F)(F)F)c1	Homo sapiens	CHEMBL4771303	single protein format
CHEMBL4639890		IC50	=	100.0	nM	472.63	CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]24)C=C3[C@@H](O)[C@@H]1O	Homo sapiens	CHEMBL4613411	single protein format
CHEMBL1336		IC50	=	206.0	nM	464.83	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1	Homo sapiens	CHEMBL4220245	single protein format
CHEMBL4853293		IC50	<	300.0	nM	339.12	Nc1nccc2c(Br)cc3cc(C(=O)[O-])ccc3c12.[Na+]	Homo sapiens	CHEMBL4807035	single protein format