3D structures mapped by conservation among orthologs

[ Domain: "Terpenoid synthases" // SQS_PSY ]

 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
CHEMBL1684849		IC50	=	0.45	nM	561.09	CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2F)CC1	Homo sapiens	CHEMBL1687386	single protein format
CHEMBL61985		IC50	=	0.52	nM	546.42	C[C@H](NC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1	Homo sapiens	CHEMBL809147	cell-based format
CHEMBL2115091		IC50	=	0.73	nM	546.42	C[C@H](NC(=O)C[C@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1	Homo sapiens	CHEMBL808215	single protein format
CHEMBL1684826		IC50	=	0.85	nM	577.55	CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1	Homo sapiens	CHEMBL1687386	single protein format
CHEMBL460895		IC50	=	1.0	nM	522.64	O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)P(=O)([O-])[O-].[K+].[K+].[K+].[K+]	Homo sapiens	CHEMBL941165	cell-based format
CHEMBL1684996		IC50	=	1.1	nM	573.13	CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2OC)CC1	Homo sapiens	CHEMBL1687386	single protein format
CHEMBL61935		IC50	=	1.2	nM	528.43	C[C@H](NC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1	Homo sapiens	CHEMBL808215	single protein format
CHEMBL1684829		IC50	=	1.3	nM	562.54	CNC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1	Homo sapiens	CHEMBL1687386	single protein format
CHEMBL1685025		IC50	=	1.3	nM	545.08	COc1ccccc1C(O)c1cc(Cl)ccc1N(CC(C)(C)C)C(=O)CCC(=O)N1CCCC(C(=O)O)C1	Homo sapiens	CHEMBL1687386	single protein format
CHEMBL258717		IC50	=	1.5	nM	433.55	CO[C@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@H]1O	Homo sapiens	CHEMBL952868	single protein format
CHEMBL1685014		IC50	=	1.7	nM	545.08	COc1ccccc1C(O)c1cc(Cl)ccc1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC(C(=O)O)CC1	Homo sapiens	CHEMBL1687386	single protein format
CHEMBL1685028		IC50	=	2.0	nM	575.1	COc1cccc(C(O)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)CCC(=O)N2CCCC(C(=O)O)C2)c1OC	Homo sapiens	CHEMBL1687386	single protein format
CHEMBL1684994		IC50	=	2.0	nM	595.54	CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccc(F)cc2Cl)CC1	Homo sapiens	CHEMBL1687386	single protein format
CHEMBL490300		IC50	=	2.0	nM	540.65	O=P([O-])([O-])C(CCCc1cccc(Oc2ccc3occc3c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]	Homo sapiens	CHEMBL941165	cell-based format
CHEMBL1684837		IC50	=	2.3	nM	578.54	CCOC(=O)N1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1	Homo sapiens	CHEMBL1687386	single protein format
CHEMBL1684831		IC50	=	2.4	nM	576.57	CCNC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1	Homo sapiens	CHEMBL1687386	single protein format
CHEMBL143820		IC50	=	2.5	nM	498.45	C[C@@H](CC(=O)O)CC(=O)N[C@@H](C)[C@H](/C=C/c1ccc2ccccc2c1)Cc1ccc(Cl)c(Cl)c1	Homo sapiens	CHEMBL809147	cell-based format
CHEMBL1685005		IC50	=	2.6	nM	573.13	CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2OC)C1	Homo sapiens	CHEMBL1687386	single protein format
CHEMBL1685017		IC50	=	2.8	nM	575.1	COc1cccc(C(O)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)CCC(=O)N2CCC(C(=O)O)CC2)c1OC	Homo sapiens	CHEMBL1687386	single protein format
CHEMBL460896		IC50	=	3.0	nM	590.63	O=P([O-])([O-])C(CCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)P(=O)([O-])[O-].[K+].[K+].[K+].[K+]	Homo sapiens	CHEMBL941165	cell-based format