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
CHEMBL2011218		IC50	=	0.04	nM	416.45	N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1cccc(OCCF)c1	Homo sapiens	CHEMBL2015334	cell-based format
CHEMBL2011226		IC50	=	0.05	nM	481.29	N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(I)nc1	Homo sapiens	CHEMBL2015334	cell-based format
CHEMBL2011227		IC50	=	0.05	nM	434.29	N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(Br)nc1	Homo sapiens	CHEMBL2015334	cell-based format
CHEMBL2011216		IC50	=	0.08	nM	416.45	N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(OCCF)cc1	Homo sapiens	CHEMBL2015334	cell-based format
CHEMBL2011215		IC50	=	0.1	nM	372.4	N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(F)cc1	Homo sapiens	CHEMBL2015334	cell-based format
CHEMBL2011224		IC50	=	0.1	nM	417.44	N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(OCCF)nc1	Homo sapiens	CHEMBL2015334	cell-based format
CHEMBL2011213		IC50	=	0.11	nM	384.44	COc1ccc(NC(=O)NCCNC[C@H](O)COc2ccccc2C#N)cc1	Homo sapiens	CHEMBL2015334	cell-based format
CHEMBL2011235		IC50	=	0.14	nM	371.41	N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Cc1ccc(F)cc1	Homo sapiens	CHEMBL2015334	cell-based format
CHEMBL723		IC50	=	0.178	nM	406.48	COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12	Homo sapiens	CHEMBL1909091	cell membrane format
CHEMBL2011214		IC50	=	0.2	nM	372.4	N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccccc1F	Homo sapiens	CHEMBL2015334	cell-based format
CHEMBL2011217		IC50	=	0.25	nM	430.48	N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(OCCCF)cc1	Homo sapiens	CHEMBL2015334	cell-based format
CHEMBL2011225		IC50	=	0.3	nM	373.39	N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(F)nc1	Homo sapiens	CHEMBL2015334	cell-based format
CHEMBL2011228		IC50	=	0.35	nM	435.28	N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1cnc(Br)cn1	Homo sapiens	CHEMBL2015334	cell-based format
CHEMBL117405		IC50	=	0.752	nM	248.33	CC(C)NC[C@H](O)COc1cccc2[nH]ccc12	Homo sapiens	CHEMBL1909091	cell membrane format
CHEMBL500		IC50	=	0.921	nM	248.33	CC(C)NCC(O)COc1cccc2[nH]ccc12	Homo sapiens	CHEMBL1909091	cell membrane format
CHEMBL2011222		IC50	=	1.0	nM	416.41	N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(C(=O)O)c(F)c1	Homo sapiens	CHEMBL2015334	cell-based format
CHEMBL2011219		IC50	=	1.5	nM	429.5	CC(CF)Nc1ccc(NC(=O)NCCNC[C@H](O)COc2ccccc2C#N)cc1	Homo sapiens	CHEMBL2015334	cell-based format
CHEMBL4285281		IC50	=	1.7	nM	297.35	COc1cc2c3c(c1OC)-c1ccccc1[C@@H](O)[C@@H]3NCC2	Homo sapiens	CHEMBL4258827	single protein format
CHEMBL24		IC50	=	1.77	nM	266.34	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1	Homo sapiens	CHEMBL884281	single protein format
CHEMBL452861		IC50	=	1.908	nM	259.35	CC(C)NC[C@H](O)COc1cccc2ccccc12	Homo sapiens	CHEMBL1909091	cell membrane format