3D structures mapped by conservation among orthologs

[ Domain: "FMN-binding split barrel 2" // Trypsin_1 ]

 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
CHEMBL2180765		IC50	=	1.0	nM	524.94	N#CCOc1ccc2c(c1)c(NC(=O)N1[C@@H]3C[C@@H]3C[C@H]1C(=O)NCc1cccc(Cl)c1F)cn2C(N)=O	Homo sapiens	CHEMBL2188699	single protein format
CHEMBL4106993		IC50	=	1.0	nM	563.63	COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](NCC4(C)COC4)c4ccc(C#N)cc4)CC3)nc2c(F)c1OC	Homo sapiens	CHEMBL3889157	cell-based format
CHEMBL4114217		IC50	=	1.0	nM	507.57	CCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(C#N)cc1	Homo sapiens	CHEMBL3889157	cell-based format
CHEMBL2180764		IC50	=	2.0	nM	563.95	C[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccc(OCC(=O)O)cc23)C1	Homo sapiens	CHEMBL2188699	single protein format
CHEMBL3109655		IC50	=	2.0	nM	516.33	NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2cnc(CF)cc12	Homo sapiens	CHEMBL3111918	assay format
CHEMBL4106731		IC50	=	3.0	nM	573.48	CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](C)[C@H]2CC2(Cl)Cl)c2ccc(OCc3cc(C)[nH]n3)cc12	Homo sapiens	CHEMBL3889242	assay format
CHEMBL4113469		IC50	=	3.0	nM	528.56	CCNC(=O)[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1	Homo sapiens	CHEMBL3889157	cell-based format
CHEMBL4107243		IC50	=	3.0	nM	521.6	COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](NC(C)C)c4ccc(C#N)cc4)CC3)nc2c(F)c1OC	Homo sapiens	CHEMBL3889157	cell-based format
CHEMBL4111856		IC50	=	3.0	nM	571.47	CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC[C@@H]2C(C)C2(Cl)Cl)c2ccc(OCc3ncccn3)cc12	Homo sapiens	CHEMBL3889242	assay format
CHEMBL3668673		IC50	=	3.0	nM	469.9	NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21	Homo sapiens	CHEMBL3705899	assay format
CHEMBL3678910		IC50	=	3.0	nM	534.95	CCc1cc2c(C(N)=O)nn(CC(=O)N3C[C@H](F)[C@@H](OC)[C@H]3C(=O)NCc3cccc(Cl)c3F)c2cn1	Homo sapiens	CHEMBL3705899	assay format
CHEMBL3678905		IC50	=	3.0	nM	469.9	NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12	Homo sapiens	CHEMBL3705899	assay format
CHEMBL3678945		IC50	=	3.0	nM	512.37	CCc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c2cn1	Homo sapiens	CHEMBL3705899	assay format
CHEMBL3673804		IC50	=	3.0	nM	543.94	NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCC(=O)O)ccc21	Homo sapiens	CHEMBL3705899	assay format
CHEMBL2180766		IC50	=	3.0	nM	584.05	CC(C)(C)OC(=O)Cc1ccc2c(NC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)cn(C(N)=O)c2c1	Homo sapiens	CHEMBL2188699	single protein format
CHEMBL3109654		IC50	=	3.0	nM	530.33	NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(I)n2)c2ccccc12	Homo sapiens	CHEMBL3111918	assay format
CHEMBL3673750		IC50	=	3.0	nM	577.97	COC(=O)COc1ccc2c(c1)c(NC(=O)N1C[C@](C)(F)C[C@H]1C(=O)NCc1cccc(Cl)c1F)cn2C(N)=O	Homo sapiens	CHEMBL3705899	assay format
CHEMBL3673724		IC50	=	3.0	nM	505.91	COc1ccc2c(c1)c(NC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F)cn2C(N)=O	Homo sapiens	CHEMBL3705899	assay format
CHEMBL3673802		IC50	=	3.0	nM	485.9	NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc21	Homo sapiens	CHEMBL3705899	assay format
CHEMBL4115620		IC50	=	3.0	nM	574.47	CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](C)[C@H]2CC2(Cl)Cl)c2ccc(OCc3ncn(C)n3)cc12	Homo sapiens	CHEMBL3889242	assay format