3D structures mapped by conservation among orthologs

[ Domain: "Terpenoid synthases" // polyprenyl_synt ]

 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
CHEMBL319144		IC50	=	3.0	nM	322.15	O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O	Homo sapiens	CHEMBL1109110	single protein format
CHEMBL446734		IC50	=	9.03	nM	256.09	O=P(O)(O)C(Cn1ccnc1)P(=O)(O)O	Homo sapiens	CHEMBL1036745	assay format
CHEMBL923		IC50	=	10.0	nM	283.11	O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O	Homo sapiens	CHEMBL677586	single protein format
CHEMBL3087938		IC50	=	11.0	nM	477.32	O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C4CC4(F)F)cc3)cc12)P(=O)(O)O	Homo sapiens	CHEMBL3091236	single protein format
CHEMBL2088336		IC50	=	12.0	nM	400.26	O=P(O)(O)C(Nc1cc(-c2ccc(OC3CC3)cc2)ccn1)P(=O)(O)O	Homo sapiens	CHEMBL2092208	assay format
CHEMBL3087936		IC50	=	14.0	nM	457.34	O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(OC4CC4)cc3)cc12)P(=O)(O)O	Homo sapiens	CHEMBL3091236	single protein format
CHEMBL3087933		IC50	=	15.0	nM	431.3	COc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1	Homo sapiens	CHEMBL3091236	single protein format
CHEMBL2088339		IC50	=	16.0	nM	400.26	O=P(O)(O)C(Nc1cncc(-c2ccc(OC3CC3)cc2)c1)P(=O)(O)O	Homo sapiens	CHEMBL2092208	assay format
CHEMBL457423		IC50	=	16.1	nM	306.15	O=P(O)(O)C(Cn1cnc2ccccc21)P(=O)(O)O	Homo sapiens	CHEMBL1036745	assay format
CHEMBL437758		IC50	=	16.4	nM	285.1	O=P(O)(O)C(F)(Cc1cccnc1)P(=O)(O)O	Homo sapiens	CHEMBL902037	assay format
CHEMBL5285501		IC50	=	17.0	nM	411.46	CC(=O)Nc1ccc(-c2ccc(C(=O)O)c(OCc3cccc4ccccc34)c2)cc1	Homo sapiens	CHEMBL5223800	single protein format
CHEMBL99553		IC50	=	19.6	nM	298.15	C[n+]1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1	Homo sapiens	CHEMBL924794	assay format
CHEMBL997		IC50	=	20.0	nM	319.23	CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	Homo sapiens	CHEMBL677586	single protein format
CHEMBL3087934		IC50	=	21.0	nM	469.27	O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C(F)(F)F)cc3)cc12)P(=O)(O)O	Homo sapiens	CHEMBL3091236	single protein format
CHEMBL5276276		IC50	=	24.0	nM	358.4	CCOc1c(N)cc(-c2cccc3ccccc23)c2nc(C(=O)O)ccc12	Homo sapiens	CHEMBL5223800	single protein format
CHEMBL2048241		IC50	=	28.0	nM	402.28	CC(C)Oc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1	Homo sapiens	CHEMBL2049638	assay format
CHEMBL504429		IC50	=	28.1	nM	288.16	O=P(O)(O)C(CSc1ncc[nH]1)P(=O)(O)O	Homo sapiens	CHEMBL1036745	assay format
CHEMBL2338356		IC50	=	30.0	nM	328.2	CCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1	Homo sapiens	CHEMBL2344604	cell-based format
CHEMBL2048244		IC50	=	32.0	nM	428.32	O=P(O)(O)C(Nc1cc(-c2ccc(OC3CCCC3)cc2)ccn1)P(=O)(O)O	Homo sapiens	CHEMBL2049638	assay format
CHEMBL2338355		IC50	=	34.0	nM	314.17	CCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1	Homo sapiens	CHEMBL2344604	cell-based format