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
CHEMBL1762471		IC50	=	0.0	nM	426.3	CNCC[C@@H](Oc1cc(Cl)ccc1Cl)c1ccccc1.O=C(O)/C=C/C(=O)O	Homo sapiens	CHEMBL1763070	single protein format
CHEMBL3819243		IC50	=	0.065	nM	374.24	Cl.O=c1cccnn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1	Homo sapiens	CHEMBL3821817	cell-based format
CHEMBL3819201		IC50	=	0.079	nM	373.26	Cl.O=c1ccccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1	Homo sapiens	CHEMBL3821817	cell-based format
CHEMBL3818117		IC50	=	0.08	nM	378.28	Cl.O=C1NCCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1	Homo sapiens	CHEMBL3821817	cell-based format
CHEMBL3817915		IC50	=	0.1	nM	377.29	Cl.O=C1CCCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1	Homo sapiens	CHEMBL3821817	cell-based format
CHEMBL3818953		IC50	=	0.13	nM	363.26	Cl.O=C1CCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1	Homo sapiens	CHEMBL3821817	cell-based format
CHEMBL3818901		IC50	=	0.21	nM	431.29	COC(=O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O.Cl	Homo sapiens	CHEMBL3821817	cell-based format
CHEMBL3593400		IC50	=	0.33	nM	433.29	CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.O=C(O)/C=C/C(=O)O	Homo sapiens	CHEMBL3595873	cell-based format
CHEMBL4791288		IC50	=	0.33	nM	353.68	CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl	Homo sapiens	CHEMBL4717570	cell-based format
CHEMBL1812750		IC50	=	0.5	nM	277.34	COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2	Homo sapiens	CHEMBL1815454	cell-based format
CHEMBL4750411		IC50	=	0.6	nM	469.64	CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(SC)ncc3C2=O)c1)c1cccs1	Homo sapiens	CHEMBL4714159	cell-based format
CHEMBL3818471		IC50	=	0.64	nM	454.33	Cc1nnc(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)[nH]1.Cl	Homo sapiens	CHEMBL3821817	cell-based format
CHEMBL3593399		IC50	=	0.77	nM	353.68	CN(C)C(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl	Homo sapiens	CHEMBL3595873	cell-based format
CHEMBL50858		IC50	=	0.8	nM	307.82	COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)c(C)c1)N2C	Homo sapiens	CHEMBL755084	single protein format
CHEMBL1812746		IC50	=	0.9	nM	293.79	COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2	Homo sapiens	CHEMBL1815454	cell-based format
CHEMBL781		IC50	=	0.92	nM	284.75	OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21	Homo sapiens	CHEMBL4011345	cell-based format
CHEMBL1085338		IC50	=	1.0	nM	335.4	CNCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O	Homo sapiens	CHEMBL1120739	cell-based format
CHEMBL3818345		IC50	=	1.0	nM	457.29	Cl.O=c1[nH]c(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)no1	Homo sapiens	CHEMBL3821817	cell-based format
CHEMBL1082458		IC50	=	1.0	nM	365.43	CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O	Homo sapiens	CHEMBL1120739	cell-based format
CHEMBL3323091		IC50	<	1.0	nM	263.34	CN1Cc2ccccc2C(c2cc3ccccc3o2)C1	Homo sapiens	CHEMBL3379356	cell-based format