3D structures mapped by conservation among orthologs

[ Domain: "Phosphonoacetate hydrolase insertion domain" // Phosphodiest_C ]

 PyMOL session

[ Domain: "His-Me finger endonucleases" // Endonuclease_NS ]

 PyMOL session

[ Domain: "Somatomedin B domain" // Somatomedin_B ]

 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
CHEMBL5183599		IC50	=	0.41	nM	545.49	CCn1cc(NC(=O)OCc2cc(Cl)cc(Cl)c2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21	Homo sapiens	CHEMBL5132767	single protein format
CHEMBL4640012		IC50	=	0.43	nM	588.56	CCn1cc(NC(=O)OCc2cc(Cl)cc(Cl)c2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21	Homo sapiens	CHEMBL4616526	single protein format
CHEMBL4871014		IC50	=	1.0	nM	543.55	C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2	Homo sapiens	CHEMBL4827647	single protein format
CHEMBL3917975		IC50	=	1.0	nM	502.92	C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1	Homo sapiens	CHEMBL3865062	single protein format
CHEMBL3828650		IC50	=	1.0	nM	531.48	NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)OCc4ccc(OC(F)(F)F)cc4)C[C@@H]3C2)cc1F	Homo sapiens	CHEMBL3829624	cell-based format
CHEMBL4647222		IC50	=	1.01	nM	526.61	CCn1cc(NC(=O)OCc2ccc(F)c(F)c2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21	Homo sapiens	CHEMBL4616526	single protein format
CHEMBL5425421		IC50	=	1.1	nM	461.92	CCCn1cc(-n2c(C)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1	Homo sapiens	CHEMBL5327699	single protein format
CHEMBL4217352		IC50	=	1.3	nM	501.3	O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1	Homo sapiens	CHEMBL4197622	cell-based format
CHEMBL4850429		IC50	=	1.4	nM	489.58	C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2	Homo sapiens	CHEMBL4827647	single protein format
CHEMBL4788435		IC50	=	1.5	nM	486.5	CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)cc2F)CC1	Homo sapiens	CHEMBL4714710	cell-based format
CHEMBL4635769		IC50	=	1.6	nM	520.65	Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C2CCCCC2)c1F	Homo sapiens	CHEMBL4613082	cell-based format
CHEMBL4745566		IC50	=	1.6	nM	496.56	CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)cc2)CC1(C)C	Homo sapiens	CHEMBL4714710	cell-based format
CHEMBL4858390		IC50	=	1.72	nM	515.63	CCc1nc2c(C)cc(-c3ccc(CN4CCC(O)CC4)cc3)cn2c1NC(=O)NCc1ccc(F)cc1	Homo sapiens	CHEMBL4810918	single protein format
CHEMBL4751395		IC50	=	1.8	nM	482.54	FC(F)c1ccc(COc2ccc(NCc3ccc(N4CCN(C5COC5)CC4)cc3)nn2)cn1	Homo sapiens	CHEMBL4714710	cell-based format
CHEMBL4758133		IC50	=	1.8	nM	480.52	CC(=O)N1CC2CC1CN2c1ccc(CNc2ccc(OCc3ccc(C(F)F)nc3)nn2)cc1	Homo sapiens	CHEMBL4714710	cell-based format
CHEMBL4743845		IC50	=	1.9	nM	469.5	CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)nc2)CC1	Homo sapiens	CHEMBL4714710	cell-based format
CHEMBL4784419		IC50	=	1.9	nM	536.51	CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)c(C(F)(F)F)c2)CC1	Homo sapiens	CHEMBL4714710	cell-based format
CHEMBL3917466		IC50	=	2.0	nM	504.51	C[C@H](NC(=O)CSc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1	Homo sapiens	CHEMBL3865062	single protein format
CHEMBL4759980		IC50	=	2.0	nM	443.51	CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4cncc(C#N)c4)nn3)cc2)CC1	Homo sapiens	CHEMBL4731344	single protein format
CHEMBL3946146		IC50	=	2.0	nM	484.93	C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)F)cc1)c1ccc(Cl)cc1	Homo sapiens	CHEMBL3865062	single protein format