3D structures mapped by conservation among orthologs

[ Domain: "Family A G protein-coupled receptor-like" // 7tm_1_3 ]

 PyMOL session

[ Domain: "Cytochromes" // UNK_F_TYPE ]

 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
CHEMBL3290768		IC50	=	-34000.0	nM	421.83	Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4cc(F)c(F)cc34)CC2)c1Cl	Homo sapiens	CHEMBL3296314	single protein format
CHEMBL4128926		IC50	=	0.61	nM	583.78	CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12	Homo sapiens	CHEMBL4121465	single protein format
CHEMBL284969		IC50	=	1.3	nM	369.81	OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL643299	cell-based format
CHEMBL2113457		IC50	=	1.5	nM	497.52	O=C(N/N=N/c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)Nc1ccccc1	Homo sapiens	CHEMBL643300	cell-based format
CHEMBL107646		IC50	=	3.9	nM	530.62	CCCn1c(=O)c2nc(C3CC4CCC3C4)[nH]c2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O	Homo sapiens	CHEMBL640254	cell-based format
CHEMBL4876739		IC50	=	4.4	nM	296.28	Nc1nc(-c2ccc(F)cc2F)cn2c1nc1ccccc12	Homo sapiens	CHEMBL4814788	cell membrane format
CHEMBL4872721		IC50	=	6.3	nM	250.26	Nc1nc(-c2ccco2)cn2c1nc1ccccc12	Homo sapiens	CHEMBL4814788	cell membrane format
CHEMBL328953		IC50	=	8.0	nM	313.79	CCCn1c(=O)c2nc(NCCCl)[nH]c2n(CCC)c1=O	Homo sapiens	CHEMBL640253	cell-based format
CHEMBL107499		IC50	=	8.7	nM	504.58	CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O	Homo sapiens	CHEMBL640254	cell-based format
CHEMBL329774		IC50	=	9.0	nM	445.36	CCCN1C(=O)C2NC(C3CCCC3)NC2N(CCCOC(=O)CBr)C1=O	Homo sapiens	CHEMBL640253	cell-based format
CHEMBL91604		IC50	=	11.0	nM	441.33	CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC(C)OC(=O)CBr)c1=O	Homo sapiens	CHEMBL640253	cell-based format
CHEMBL327708		IC50	=	11.8	nM	506.56	CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O	Homo sapiens	CHEMBL640255	single protein format
CHEMBL212528		IC50	=	12.0	nM	483.55	CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccc(OC)cn4)cc3)cc2n(C)c1=O	Homo sapiens	CHEMBL864808	cell-based format
CHEMBL183		IC50	=	13.0	nM	304.39	CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O	Homo sapiens	CHEMBL640189	assay format
CHEMBL108552		IC50	=	16.8	nM	518.61	CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O	Homo sapiens	CHEMBL640254	cell-based format
CHEMBL4858421		IC50	=	17.0	nM	317.35	CC(=O)Nc1cccc(-c2cn3c(nc4ccccc43)c(N)n2)c1	Homo sapiens	CHEMBL4814788	cell membrane format
CHEMBL88128		IC50	=	20.0	nM	441.33	CCCn1c(=O)c2nc(C3CCC(OC(=O)CBr)C3)[nH]c2n(CCC)c1=O	Homo sapiens	CHEMBL640253	cell-based format
CHEMBL90627		IC50	=	20.0	nM	506.56	CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2cccc(S(=O)(=O)F)c2)c1=O	Homo sapiens	CHEMBL640253	cell-based format
CHEMBL321218		IC50	=	21.0	nM	505.57	CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O	Homo sapiens	CHEMBL640256	single protein format
CHEMBL81616		IC50	=	24.0	nM	323.4	CC(=O)NCCNc1[nH]c(-c2ccccc2)nc2nc(C)c(C)c1-2	Homo sapiens	CHEMBL642660	cell-based format