3D structures mapped by conservation among orthologs

[ Domain: "alpha/beta-Hydrolases" // COesterase ]

 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
CHEMBL4451843		IC50	=	0.0017	nM	488.64	O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)c1c2ccccc2nc2ccccc12	Homo sapiens	CHEMBL4326149	single protein format
CHEMBL1814730		IC50	=	0.0212	nM	413.92	Cl.O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(F)cc1	Homo sapiens	CHEMBL1816233	single protein format
CHEMBL224336		IC50	=	0.03	nM	497.69	CN(CCCNC(=O)CCc1c[nH]c2ccccc12)CCCNc1c2c(nc3ccccc13)CCCC2	Homo sapiens	CHEMBL914527	single protein format
CHEMBL5080685		IC50	=	0.0352	nM	474.65	COC(=O)c1c(CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cccc1OC	Homo sapiens	CHEMBL5055910	single protein format
CHEMBL1814731		IC50	=	0.0354	nM	427.95	Cl.O=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(F)cc1	Homo sapiens	CHEMBL1816233	single protein format
CHEMBL2019034		IC50	=	0.038	nM	592.18	COc1ccc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(=O)c2c1.Cl	Homo sapiens	CHEMBL2020733	single protein format
CHEMBL5201089		IC50	=	0.039	nM	447.55	CCN(CC)Cc1ccccc1CNC(=O)c1cc(C)cc(NC(=O)c2ccc(F)cc2)c1	Homo sapiens	CHEMBL5142598	single protein format
CHEMBL1814729		IC50	=	0.0449	nM	399.9	Cl.O=C(NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(F)cc1	Homo sapiens	CHEMBL1816233	single protein format
CHEMBL4444855		IC50	=	0.07	nM	413.52	O=C(c1cccc2ccccc12)n1nc(OCCCN2CCCCC2)c2ccccc21	Homo sapiens	CHEMBL4400975	single protein format
CHEMBL2019032		IC50	=	0.08	nM	596.6	Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2ccccc2o1	Homo sapiens	CHEMBL2020733	single protein format
CHEMBL5195228		IC50	=	0.08	nM	433.53	CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1	Homo sapiens	CHEMBL5142598	single protein format
CHEMBL225198		IC50	=	0.1	nM	517.12	O=C(CCc1c[nH]c2ccccc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2	Homo sapiens	CHEMBL914527	single protein format
CHEMBL5200785		IC50	=	0.11	nM	541.43	CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(I)cc2)c1	Homo sapiens	CHEMBL5142598	single protein format
CHEMBL5181960		IC50	=	0.13	nM	494.43	CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1	Homo sapiens	CHEMBL5142598	single protein format
CHEMBL219316		IC50	=	0.139	nM	534.66	COc1cc(CCC(=O)NCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC	Homo sapiens	CHEMBL912242	cell-free format
CHEMBL219264		IC50	=	0.141	nM	548.68	COc1cc(CCC(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC	Homo sapiens	CHEMBL912242	cell-free format
CHEMBL4476861		IC50	=	0.15	nM	399.49	O=C(c1cccc2ccccc12)n1nc(OCCCN2CCCC2)c2ccccc21	Homo sapiens	CHEMBL4400975	single protein format
CHEMBL2019030		IC50	=	0.15	nM	562.15	Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1	Homo sapiens	CHEMBL2020733	single protein format
CHEMBL570764		IC50	=	0.15	nM	399.4	O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1O	Homo sapiens	CHEMBL1040051	microsome format
CHEMBL4464964		IC50	=	0.17	nM	460.58	CC(=O)N[C@@H](Cn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1	Homo sapiens	CHEMBL4424917	single protein format