3D structures mapped by conservation among orthologs

[ Domain: "MOP-like" // PRK11000 ]

 PyMOL session

[ Domain: "MOP-like" // TOBE_2_1st ]

 PyMOL session

[ Domain: "Type I ABC exporter transmembrane domain fold" // ABC_membrane ]

 PyMOL session

[ Domain: "P-loop containing nucleoside triphosphate hydrolases" // ABC_tran_1 ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 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
CHEMBL1779949		IC50	=	5.0	nM	174.2	Cc1nc2cccc[n+]2c(C)c1[O-]	Homo sapiens	CHEMBL1780321	cell-based format
CHEMBL1831075		IC50	=	8.0	nM	548.35	Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Oc1ccc(C(=O)O)cc1-3	Homo sapiens	CHEMBL1832642	cell-based format
CHEMBL1779953		IC50	=	15.0	nM	288.3	C[C@]1(C(=O)O)N=C2c3ccccc3C=CN2[C@](C)(O)[C@@H]1O	Homo sapiens	CHEMBL1780321	cell-based format
CHEMBL1779954		IC50	=	15.0	nM	288.3	C[C@]1(C(=O)O)N=C2c3ccccc3C=CN2[C@](C)(O)[C@H]1O	Homo sapiens	CHEMBL1780321	cell-based format
CHEMBL1779950		IC50	=	16.0	nM	224.26	Cc1nc2c3ccccc3cc[n+]2c(C)c1[O-]	Homo sapiens	CHEMBL1780321	cell-based format
CHEMBL1831069		IC50	=	25.0	nM	549.34	Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Oc1ccc([N+](=O)[O-])cc1-3	Homo sapiens	CHEMBL1832642	cell-based format
CHEMBL1831070		IC50	=	25.0	nM	484.47	Cc1ccc(C2Oc3ccc([N+](=O)[O-])cc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1	Homo sapiens	CHEMBL1832642	cell-based format
CHEMBL1831073		IC50	=	25.0	nM	576.4	CCOC(=O)c1ccc2c(c1)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1C(c1ccc(Br)o1)O2	Homo sapiens	CHEMBL1832642	cell-based format
CHEMBL1831058		IC50	=	50.0	nM	503.36	Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Nc1ccccc1-3	Homo sapiens	CHEMBL1832642	cell-based format
CHEMBL1087004		IC50	=	90.0	nM	438.49	Cc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1	Homo sapiens	CHEMBL1227953	cell-based format
CHEMBL1831064		IC50	=	90.0	nM	504.34	Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Oc1ccccc1-3	Homo sapiens	CHEMBL1832642	cell-based format
CHEMBL1831059		IC50	=	100.0	nM	550.36	Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(I)o1)Nc1ccccc1-3	Homo sapiens	CHEMBL1832642	cell-based format
CHEMBL461939		IC50	=	380.0	nM	409.41	O=C(O)c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	Homo sapiens	CHEMBL976298	cell-based format
CHEMBL461940		IC50	=	760.0	nM	433.44	O=C1/C(=C/c2ccc(-c3nn[nH]n3)cc2)SC(=S)N1c1cccc(C(F)(F)F)c1	Homo sapiens	CHEMBL976298	cell-based format
CHEMBL3323418		IC50	=	900.0	nM	487.61	COc1ccc([N+](=O)[O-])cc1Nc1nc2c(s1)CCCCc1nc(NC(=O)C(C)(C)C)sc1-2	Homo sapiens	CHEMBL3368026	cell-based format