3D structures mapped by conservation among orthologs

[ Domain: "Neurotransmitter-gated ion-channel transmembrane pore" // Neur_chan_memb ]

 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
CHEMBL4103909		IC50	=	52.0	nM	401.47	C#CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL4060962		IC50	=	77.0	nM	349.43	Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL227934		IC50	=	93.0	nM	334.42	O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL4079657		IC50	=	95.0	nM	403.48	C=CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL4089150		IC50	=	97.0	nM	363.42	O=C1/C(=N/O)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL4102677		IC50	=	100.0	nM	377.44	CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL4068867		IC50	=	110.0	nM	405.5	CCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL4086212		IC50	=	170.0	nM	453.54	O=C1/C(=N/OCc2ccccc2)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL4518537		IC50	=	173.0	nM	405.5	CCC(=O)N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54	Homo sapiens	CHEMBL4342371	cell-based format
CHEMBL4447664		IC50	=	194.0	nM	349.43	N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54	Homo sapiens	CHEMBL4342371	cell-based format
CHEMBL4096505		IC50	=	220.0	nM	435.48	COC(=O)CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL4087535		IC50	=	250.0	nM	433.55	CCCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL4060206		IC50	=	260.0	nM	419.53	CC(C)CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL4096154		IC50	=	370.0	nM	419.53	CCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL4096857		IC50	=	540.0	nM	405.5	CCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL465161		IC50	=	690.0	nM	408.4	C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O	Homo sapiens	CHEMBL915381	cell-based format
CHEMBL4066164		IC50	=	690.0	nM	467.57	O=C1/C(=N/OCCc2ccccc2)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL4061219		IC50	=	720.0	nM	477.56	COC(=O)CCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54	Homo sapiens	CHEMBL3998487	cell-based format
CHEMBL2113267		IC50	=	780.0	nM	424.4	C[C@@H]1C(=O)O[C@@H]2[C@H]1[C@@]13OC4OC(=O)[C@H](O)C45[C@H](C(C)(C)C)[C@@H](O)C(OC1=O)[C@]53[C@H]2O	Homo sapiens	CHEMBL915380	cell-based format
CHEMBL4849489		IC50	=	780.0	nM	532.69	CCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	Homo sapiens	CHEMBL4820881	cell-based format