3D structures mapped by conservation among orthologs

[ Domain: "TIM barrels" // Aldo_ket_red ]

 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
CHEMBL4110932		IC50	=	0.5	nM	459.59	Cc1cc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)N(C)CCC(=O)O)ccc5[C@H]4CC[C@]23C)cnn1	Homo sapiens	CHEMBL3889247	assay format
CHEMBL4113242		IC50	=	0.8	nM	462.57	C[C@H](CC(=O)O)NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12	Homo sapiens	CHEMBL3889247	assay format
CHEMBL3914633		IC50	=	1.2	nM	462.57	C[C@@H](CC(=O)O)NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12	Homo sapiens	CHEMBL3889247	assay format
CHEMBL4108488		IC50	=	1.3	nM	462.57	CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12	Homo sapiens	CHEMBL3889247	assay format
CHEMBL4110197		IC50	=	1.4	nM	518.63	C[C@]12CC[C@@H]3c4ccc(C(=O)NCC5(C(=O)O)CCOCC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1	Homo sapiens	CHEMBL3889247	assay format
CHEMBL4110193		IC50	=	1.9	nM	474.58	C[C@]12CC[C@@H]3c4ccc(C(=O)N5CCC[C@H]5C(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1	Homo sapiens	CHEMBL3889247	assay format
CHEMBL2413850		IC50	=	2.1	nM	300.4	CC(C)(O)CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1	Homo sapiens	CHEMBL2415373	cell-based format
CHEMBL4114888		IC50	=	2.2	nM	488.6	C[C@]12CC[C@@H]3c4ccc(C(=O)N[C@@H]5CCC[C@@H]5C(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1	Homo sapiens	CHEMBL3889247	assay format
CHEMBL4106472		IC50	=	2.5	nM	444.58	CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12	Homo sapiens	CHEMBL3889247	assay format
CHEMBL5421222		IC50	=	2.85	nM	340.32	CCC(C(=O)O)c1ccc(-c2ccc(C)c(F)c2)c(C(F)(F)F)c1	Homo sapiens	CHEMBL5350502	assay format
CHEMBL477677		IC50	=	2.9	nM	352.52	CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5ccccc5[C@H]4CC[C@@]32C)OC1=O	Homo sapiens	CHEMBL962458	cell-based format
CHEMBL3103330		IC50	=	3.0	nM	344.24	O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1	Homo sapiens	CHEMBL3108467	cell-based format
CHEMBL5441020		IC50	=	3.04	nM	356.81	Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccccc1Cl	Homo sapiens	CHEMBL5356033	assay format
CHEMBL521703		IC50	=	3.2	nM	395.54	CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@@]32C)OC1=O	Homo sapiens	CHEMBL1004013	cell-based format
CHEMBL5438441		IC50	=	3.78	nM	325.17	O=C(O)C1(c2ccc(-c3cc(Cl)cc(Cl)c3)c(F)c2)CC1	Homo sapiens	CHEMBL5350502	assay format
CHEMBL5412756		IC50	=	3.78	nM	375.22	CCC(C(C)=O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(C(F)(F)F)c1	Homo sapiens	CHEMBL5350502	assay format
CHEMBL4112723		IC50	=	4.2	nM	512.57	CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(C(F)(F)F)c3)=CC[C@@H]12	Homo sapiens	CHEMBL3889247	assay format
CHEMBL4109088		IC50	=	4.4	nM	474.6	COc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)N(C)CCC(=O)O)ccc5[C@H]4CC[C@]23C)c1	Homo sapiens	CHEMBL3889247	assay format
CHEMBL2413860		IC50	=	4.5	nM	272.35	O=C(c1cc2ccccc2[nH]1)N1CCC(CCO)CC1	Homo sapiens	CHEMBL2415373	cell-based format
CHEMBL4107895		IC50	=	5.3	nM	474.58	C[C@]12CC[C@@H]3c4ccc(C(=O)N5CCC[C@@H]5C(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1	Homo sapiens	CHEMBL3889247	assay format