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
CHEMBL124809		IC50	=	1.0	nM	596.61	COS(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F	Homo sapiens	CHEMBL655073	single protein format
CHEMBL340098		IC50	=	2.0	nM	504.49	CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F	Homo sapiens	CHEMBL655073	single protein format
CHEMBL127185		IC50	=	4.0	nM	544.56	CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F	Homo sapiens	CHEMBL655073	single protein format
CHEMBL339703		IC50	=	5.0	nM	530.53	CC(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F	Homo sapiens	CHEMBL655073	single protein format
CHEMBL341148		IC50	=	8.0	nM	592.64	N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F	Homo sapiens	CHEMBL655073	single protein format
CHEMBL3787587		IC50	=	410.0	nM	457.85	O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccc(F)cc1	Homo sapiens	CHEMBL3788440	single protein format
CHEMBL51173		Ki	=	690.0	nM	521.64	N=C(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1	Homo sapiens	CHEMBL655075	single protein format