3D structures mapped by conservation among orthologs

[ 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
CHEMBL3290767		IC50	=	-28100.0	nM	403.85	Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4ccc(F)cc34)CC2)c1Cl	Homo sapiens	CHEMBL3296312	single protein format
CHEMBL592		IC50	=	0.13	nM	257.38	CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13	Homo sapiens	CHEMBL753178	cell-based format
CHEMBL3319610		IC50	=	0.21	nM	485.58	O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2[nH]1	Homo sapiens	CHEMBL5358730	single protein format
CHEMBL3917891		IC50	=	0.45	nM	467.65	CO[C@@H]1C([C@](C)(O)C(C)(C)C)[C@H]2CC[C@@]13Oc1c(O)ccc4c1[C@@]31CCN(CC3CC3)[C@H](C4)C21	Homo sapiens	CHEMBL3887250	cell membrane format
CHEMBL426523		IC50	=	0.53	nM	335.49	C[C@H]1CN2C[C@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1	Homo sapiens	CHEMBL3705131	single protein format
CHEMBL70		IC50	=	0.57	nM	285.34	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	Homo sapiens	CHEMBL753178	cell-based format
CHEMBL3895359		IC50	=	0.65	nM	384.48	C[C@@H](C1CC1)N1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13	Homo sapiens	CHEMBL3887250	cell membrane format
CHEMBL77001		IC50	=	0.65	nM	443.59	Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCc1ccccc1	Homo sapiens	CHEMBL757823	single protein format
CHEMBL115222		IC50	=	0.9	nM	470.96	CNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cc4c(cc3Cl)OCO4)CC2)C1=O	Homo sapiens	CHEMBL757060	single protein format
CHEMBL309307		IC50	=	0.98	nM	457.57	Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1ccccc1	Homo sapiens	CHEMBL757823	single protein format
CHEMBL80463		IC50	=	1.0	nM	472.59	Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1	Homo sapiens	CHEMBL757823	single protein format
CHEMBL895		IC50	=	1.0	nM	357.45	Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314	Homo sapiens	CHEMBL757060	single protein format
CHEMBL4128926		IC50	=	1.1	nM	583.78	CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12	Homo sapiens	CHEMBL4121496	single protein format
CHEMBL3954177		IC50	=	1.1	nM	368.48	NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1CCC(=O)C3	Homo sapiens	CHEMBL3887250	cell membrane format
CHEMBL77804		IC50	=	1.1	nM	530.71	Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC12CC3CC(CC(C3)C1)C2	Homo sapiens	CHEMBL757823	single protein format
CHEMBL114379		IC50	=	1.2	nM	385.85	Oc1nc2ccccc2n1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1	Homo sapiens	CHEMBL757060	single protein format
CHEMBL328443		IC50	=	1.3	nM	583.69	CCCC[C@H](N)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1	Homo sapiens	CHEMBL744603	single protein format
CHEMBL3948892		IC50	=	1.3	nM	366.51	C=C1CC[C@H]2[C@H]3Cc4ccc(C(N)=O)c(O)c4[C@@]2(CCN3CC2CCC2)C1	Homo sapiens	CHEMBL3887250	cell membrane format
CHEMBL76573		IC50	=	1.3	nM	423.6	Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCC(C)(C)C	Homo sapiens	CHEMBL757823	single protein format
CHEMBL596		IC50	=	1.3	nM	336.48	CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1	Homo sapiens	CHEMBL757060	single protein format