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    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
CHEMBL47394		IC50	=	0.69	nM	266.3	O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1	Homo sapiens	CHEMBL820159	single protein format
CHEMBL296771		IC50	=	2.4	nM	266.3	Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C2=O)cc1	Homo sapiens	CHEMBL820159	single protein format
CHEMBL102115		IC50	=	7.0	nM	166.22	C=CC[C@@H]1C(=O)O[C@H]2CCC[C@@H]21	Homo sapiens	CHEMBL662083	single protein format
CHEMBL100672		IC50	=	37.0	nM	166.22	C=CC[C@H]1C(=O)O[C@H]2CCC[C@@H]21	Homo sapiens	CHEMBL662083	single protein format
CHEMBL457155		IC50	=	70.0	nM	480.65	CC(C)=CC(=O)C[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@@H]5[C@](C)(CC[C@H]6OC(=O)[C@@]56C)[C@H]4CC[C@@]3(C)[C@@H]21	Homo sapiens	CHEMBL662083	single protein format
CHEMBL298276		IC50	=	740.0	nM	142.16	CCN1C(=O)N(CC)C1=O	Homo sapiens	CHEMBL820159	single protein format
CHEMBL163002		IC50	=	950.0	nM	425.49	C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)Cc1ccccc1	Homo sapiens	CHEMBL820162	single protein format
CHEMBL190743		IC50	=	1000.0	nM	419.24	O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccc(I)cc21	Homo sapiens	CHEMBL877333	single protein format
CHEMBL26494		Ki	=	12.6	nM	483.48	Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(N)=O)c1	Homo sapiens	CHEMBL660458	single protein format
CHEMBL11391		Ki	=	55.0	nM	529.52	CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F	Homo sapiens	CHEMBL660460	single protein format
CHEMBL283786		Ki	=	109.0	nM	589.6	COc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1	Homo sapiens	CHEMBL660458	single protein format
CHEMBL26182		Ki	=	147.0	nM	555.54	COC(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O	Homo sapiens	CHEMBL660458	single protein format
CHEMBL79463		Ki	=	149.0	nM	423.43	COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C	Homo sapiens	CHEMBL662084	single protein format
CHEMBL23910		Ki	=	171.0	nM	560.56	Nc1cnc(-c2cccnc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O	Homo sapiens	CHEMBL660458	single protein format
CHEMBL284017		Ki	=	177.0	nM	559.57	Nc1cnc(-c2ccccc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O	Homo sapiens	CHEMBL660458	single protein format
CHEMBL275228		Ki	=	240.0	nM	560.56	Nc1cnc(-c2ccncc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O	Homo sapiens	CHEMBL660458	single protein format
CHEMBL274455		Ki	=	270.0	nM	206.63	O=c1oc(Cl)ccc1-c1ccccc1	Homo sapiens	CHEMBL818521	single protein format
CHEMBL284005		Ki	=	306.0	nM	577.56	Nc1cnc(-c2cccc(F)c2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O	Homo sapiens	CHEMBL660458	single protein format
CHEMBL26496		Ki	=	348.0	nM	497.5	CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O	Homo sapiens	CHEMBL660458	single protein format
CHEMBL24697		Ki	=	451.0	nM	553.61	CCCCCNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O	Homo sapiens	CHEMBL660458	single protein format