3D structures mapped by conservation among orthologs

[ 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
CHEMBL1171837		IC50	=	1.3	nM	532.57	Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12	Homo sapiens	CHEMBL4721781	single protein format
CHEMBL288441		IC50	=	2.2	nM	530.46	COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl	Homo sapiens	CHEMBL1244329	single protein format
CHEMBL388978		IC50	=	17.0	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328428	single protein format
CHEMBL4798527		IC50	=	19.0	nM	548.57	Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12	Homo sapiens	CHEMBL4766149	single protein format
CHEMBL1873475		IC50	=	29.2	nM	440.51	C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	Homo sapiens	CHEMBL4720248	single protein format
CHEMBL5088153		IC50	=	32.0	nM	575.07	Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2	Homo sapiens	CHEMBL5045161	single protein format
CHEMBL4106978		IC50	=	34.0	nM	535.53	Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	Homo sapiens	CHEMBL4727423	single protein format
CHEMBL4108687		IC50	=	36.0	nM	565.56	CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21	Homo sapiens	CHEMBL4727423	single protein format
CHEMBL3586447		IC50	=	41.0	nM	318.34	Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12	Homo sapiens	CHEMBL3588281	single protein format
CHEMBL4749037		IC50	=	46.0	nM	537.5	Nc1nccn2c([C@@H]3CC[C@H]4COC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	Homo sapiens	CHEMBL4727423	single protein format
CHEMBL4793380		IC50	=	51.0	nM	423.48	CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1	Homo sapiens	CHEMBL4767035	single protein format
CHEMBL3286830		IC50	=	53.0	nM	406.42	C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21	Homo sapiens	CHEMBL3293410	single protein format
CHEMBL3808884		IC50	=	62.0	nM	562.55	COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1	Homo sapiens	CHEMBL3810817	assay format
CHEMBL4077588		IC50	=	85.0	nM	583.59	Nc1nccn2c([C@@H]3CCCN(C4CCOCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12	Homo sapiens	CHEMBL4057960	single protein format
CHEMBL4103954		IC50	=	111.0	nM	581.57	C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1	Homo sapiens	CHEMBL4717042	single protein format
CHEMBL4060757		IC50	=	132.0	nM	585.56	Nc1nccn2c([C@H]3CN(C4CCOCC4)CCO3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12	Homo sapiens	CHEMBL4057960	single protein format
CHEMBL4076024		IC50	=	151.0	nM	571.54	COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1	Homo sapiens	CHEMBL4057960	single protein format
CHEMBL4114929		IC50	=	154.0	nM	565.56	COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12	Homo sapiens	CHEMBL4727423	single protein format
CHEMBL4799627		IC50	=	187.0	nM	597.57	CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)COC1	Homo sapiens	CHEMBL4717042	single protein format
CHEMBL4062498		IC50	=	214.0	nM	573.51	COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1	Homo sapiens	CHEMBL4057960	single protein format