3D structures mapped by conservation among orthologs

[ Domain: "Metallo-dependent phosphatases" // Metallophos_2_1 ]

 PyMOL session

[ Domain: "5'-nucleotidase (syn. UDP-sugar hydrolase), C-terminal domain" // 5_nucleotid_C ]

 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
CHEMBL4749428		IC50	=	0.027	nM	527.8	O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4776758		IC50	=	0.028	nM	580.83	C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4740465		IC50	=	0.031	nM	581.82	C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1cccc(F)c1	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4746184		IC50	=	0.031	nM	580.83	C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4797225		IC50	=	0.032	nM	580.83	C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1cccc(F)c1	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4471306		IC50	=	0.041	nM	580.83	C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4743437		IC50	=	0.045	nM	563.83	C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL5431118		IC50	=	0.05	nM	537.9	O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL5361389	single protein format
CHEMBL4790144		IC50	=	0.052	nM	549.8	O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4745002		IC50	=	0.058	nM	563.83	C[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4784155		IC50	=	0.07	nM	581.82	C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4777161		IC50	=	0.095	nM	581.82	C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4761506		IC50	=	0.115	nM	580.83	C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4753354		IC50	=	0.12	nM	541.82	CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)C1CCCC1	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4758486		IC50	=	0.15	nM	543.81	CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F)C1CCCC1	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4763896		IC50	=	0.15	nM	529.79	O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4744502		IC50	=	0.2	nM	527.8	O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4764985		IC50	=	0.25	nM	537.89	COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O	Homo sapiens	CHEMBL4729978	cell-based format
CHEMBL4780231		IC50	=	0.3	nM	563.83	C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1	Homo sapiens	CHEMBL4668685	cell-based format
CHEMBL4788910		IC50	=	0.3	nM	549.8	O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL4668685	cell-based format