3D structures mapped by conservation among orthologs

[ 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    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
CHEMBL4783930		IC50	=	0.88	nM	497.57	COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4C)oc3c2)cc1	Homo sapiens	CHEMBL4771208	cell-based format
CHEMBL4792609		IC50	=	0.88	nM	517.99	COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1	Homo sapiens	CHEMBL4771208	cell-based format
CHEMBL4085670		IC50	=	1.25	nM	407.56	Cc1cc(C)c2c(c1)c(=O)c1ccccc1n2CCCCN1CCN(CCO)CC1	Homo sapiens	CHEMBL4014480	cell-based format
CHEMBL5429850		IC50	=	1.4	nM	577.56	C#CCOc1cccc2oc(-c3ccc(OCCOCCNCc4ccc(C5(C(F)(F)F)N=N5)cc4)cc3)cc(=O)c12	Homo sapiens	CHEMBL5341044	cell-based format
CHEMBL5439145		IC50	=	2.1	nM	511.54	[N-]=[N+]=NCc1cc(CNCCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)cc(N=[N+]=[N-])c1	Homo sapiens	CHEMBL5341044	cell-based format
CHEMBL5408118		IC50	=	2.3	nM	523.51	O=c1cc(-c2ccc(OCCOCCNCc3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)oc2ccccc12	Homo sapiens	CHEMBL5341044	cell-based format
CHEMBL4161103		IC50	=	2.4	nM	596.86	CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	Homo sapiens	CHEMBL4327430	cell-based format
CHEMBL4064097		IC50	=	3.11	nM	382.5	Cc1cc(C)c2c(c1)c(=O)c1ccccc1n2CCCCN(CCO)CCO	Homo sapiens	CHEMBL4014480	cell-based format
CHEMBL3582149		IC50	=	3.7	nM	596.63	COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)C2	Homo sapiens	CHEMBL3584050	cell-based format
CHEMBL5403208		IC50	=	3.8	nM	415.49	O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12	Homo sapiens	CHEMBL5341044	cell-based format
CHEMBL4094336		IC50	=	4.0	nM	364.49	Cc1cc(C)c2c(c1)c(=O)c1ccccc1n2CCCCN1CCOCC1	Homo sapiens	CHEMBL4014480	cell-based format
CHEMBL4077817		IC50	=	4.05	nM	350.51	CCN(CC)CCCCn1c2ccccc2c(=O)c2cc(C)cc(C)c21	Homo sapiens	CHEMBL4014480	cell-based format
CHEMBL4783872		IC50	=	4.5	nM	463.51	COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(N(C(C)=O)C(C)=O)oc3c2)cc1	Homo sapiens	CHEMBL4771208	cell-based format
CHEMBL4066830		IC50	=	5.0	nM	362.52	Cc1cc(C)c2c(c1)c(=O)c1ccccc1n2CCCCN1CCCCC1	Homo sapiens	CHEMBL4014480	cell-based format
CHEMBL4082527		IC50	=	5.03	nM	405.46	Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1	Homo sapiens	CHEMBL4678630	cell-based format
CHEMBL4790157		IC50	=	6.3	nM	501.54	COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4cccc(F)c4)oc3c2)cc1	Homo sapiens	CHEMBL4771208	cell-based format
CHEMBL4086583		IC50	=	8.0	nM	393.53	Cc1cc(C)c2c(c1)c(=O)c1ccccc1n2CCCN1CCN(CCO)CC1	Homo sapiens	CHEMBL4014480	cell-based format
CHEMBL5400850		IC50	=	8.0	nM	566.06	COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3[nH]1)CC2	Homo sapiens	CHEMBL5384377	cell-based format
CHEMBL3582148		IC50	=	8.7	nM	566.6	COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)/C=C/c1ccc(OC)c(OC)c1)C2	Homo sapiens	CHEMBL3584050	cell-based format
CHEMBL3416082		IC50	=	10.0	nM	536.71	CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O[C@@H]4CCCCO4)C[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3OC(=O)c1ccccc1	Homo sapiens	CHEMBL4417727	cell-based format