3D structures mapped by conservation among orthologs

[ Domain: "Immunoglobulin/Fibronectin type III/E set domains/PapD-like" // TIG_7 ]

 PyMOL session

[ Domain: "Common fold of diphtheria toxin/transcription factors/cytochrome f" // LAG1-DNAbind ]

 PyMOL session

[ Domain: "beta-Trefoil" // BTD ]

 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
CHEMBL4111071		IC50	=	1.4	nM	568.52	NC(=O)[C@@H](CC1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL4114579		IC50	=	2.2	nM	582.55	Cc1cccc(C2=N[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC3CC(F)(F)C3)C(N)=O)C(=O)Nc3c(F)cccc32)c1	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL3921166		IC50	=	2.4	nM	574.5	C[C@@H](C[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O)C(F)(F)F	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL4111904		IC50	=	2.4	nM	564.56	Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC(F)(F)C1)C(N)=O)N=C2c1ccccc1	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL4114126		IC50	=	2.4	nM	584.97	NC(=O)[C@@H](CC1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL3896414		IC50	=	3.2	nM	590.95	C[C@@H](C[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O)C(F)(F)F	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL4107767		IC50	=	3.2	nM	582.55	Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC(F)(F)C1)C(N)=O)N=C2c1cccc(F)c1	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL4107070		IC50	=	3.8	nM	550.53	NC(=O)[C@@H](CC1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL4112577		IC50	=	4.0	nM	580.55	COc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC(F)(F)C1)C(N)=O)N=C2c1ccccc1	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL4106629		IC50	=	4.3	nM	590.59	NC(=O)[C@@H](CC1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(C3CC3)c2NC1=O	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL4109925		IC50	=	4.4	nM	599.0	Cc1cccc(C2=N[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC3CC(F)(F)C3)C(N)=O)C(=O)Nc3c(Cl)cccc32)c1	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL3935675		IC50	=	5.4	nM	572.96	CC(F)(F)CC[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL4115546		IC50	=	6.0	nM	594.58	COc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)C1CCC(F)(F)CC1)N=C2c1ccccc1	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL4112450		IC50	=	7.3	nM	599.0	NC(=O)[C@@H](C1CCC(F)(F)CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL4108896		IC50	=	9.3	nM	590.95	C[C@H](C[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O)C(F)(F)F	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL4111709		IC50	=	10.8	nM	524.49	CC(F)(F)C[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL3958560		IC50	=	11.0	nM	536.53	COc1ccc2c(c1)NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCCF)C(N)=O)N=C2c1ccccc1	Homo sapiens	CHEMBL3888937	cell-based format
CHEMBL3957276		IC50	=	12.5	nM	488.63	C=CC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CCC)C1=O	Homo sapiens	CHEMBL3888078	cell-based format
CHEMBL3974604		IC50	=	13.5	nM	511.07	CCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccc(Cl)cc2)c2ccccc2N(C)C1=O	Homo sapiens	CHEMBL3888078	cell-based format
CHEMBL3890931		IC50	=	13.8	nM	568.54	COc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(C)(F)F)C(N)=O)N=C2c1ccccc1	Homo sapiens	CHEMBL3888937	cell-based format