3D structures mapped by conservation among orthologs

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

 PyMOL session

[ Domain: "Hairpin loop containing domain-like" // PAN_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
CHEMBL5418525		IC50	=	0.26	nM	548.99	COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O	Homo sapiens	CHEMBL5367466	single protein format
CHEMBL5432831		IC50	=	0.3	nM	550.01	COc1cn([C@@H](CC2CCC(O)CC2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N	Homo sapiens	CHEMBL5367466	single protein format
CHEMBL5397593		IC50	=	0.32	nM	534.41	Nc1ccc(-c2cnc([C@H](CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])[nH]2)c(Cl)n1	Homo sapiens	CHEMBL5340551	single protein format
CHEMBL5426362		IC50	=	0.32	nM	535.9	Nc1ccc(-c2[nH]c(Cn3c4c(c(-c5cc(Cl)ccc5-n5cnnn5)cc3=O)C(=O)CC4)nc2F)c(F)n1	Homo sapiens	CHEMBL5340551	single protein format
CHEMBL5170592		IC50	=	0.33	nM	580.36	Cn1nncc1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1	Homo sapiens	CHEMBL5141364	cell-free format
CHEMBL5399926		IC50	=	0.4	nM	458.56	CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@@H](O)CN2CCc3cccc(C(=O)O)c32)c1	Homo sapiens	CHEMBL5340551	single protein format
CHEMBL4637027		IC50	=	0.4	nM	456.54	CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@H](O)Cn2ccc3cccc(C(=O)O)c32)c1	Homo sapiens	CHEMBL4621379	single protein format
CHEMBL5440284		IC50	=	0.5	nM	535.98	COc1cn([C@@H](C[C@@H]2CCCCO2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N	Homo sapiens	CHEMBL5367466	single protein format
CHEMBL5402871		IC50	=	0.64	nM	545.36	COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1	Homo sapiens	CHEMBL5367466	single protein format
CHEMBL5417896		IC50	=	0.7	nM	565.97	CC[C@@H](C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O	Homo sapiens	CHEMBL5367466	single protein format
CHEMBL5400795		IC50	=	0.7	nM	509.95	COc1cn([C@@H](C[C@H](C)OC)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N	Homo sapiens	CHEMBL5367466	single protein format
CHEMBL5418161		IC50	=	0.74	nM	578.91	COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1	Homo sapiens	CHEMBL5367466	single protein format
CHEMBL5436016		IC50	=	0.78	nM	552.42	CC[C@@H](C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O	Homo sapiens	CHEMBL5367466	single protein format
CHEMBL5396840		IC50	=	0.79	nM	585.97	CC[C@@H](C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O	Homo sapiens	CHEMBL5367466	single protein format
CHEMBL5395642		IC50	=	0.81	nM	541.4	CC[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O	Homo sapiens	CHEMBL5367466	single protein format
CHEMBL5420659		IC50	=	0.82	nM	518.97	CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O	Homo sapiens	CHEMBL5367466	single protein format
CHEMBL5433653		IC50	=	0.86	nM	567.98	CC[C@@H](C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O	Homo sapiens	CHEMBL5367466	single protein format
CHEMBL5394778		IC50	=	0.9	nM	559.39	CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O	Homo sapiens	CHEMBL5340551	single protein format
CHEMBL5396738		IC50	=	0.9	nM	504.89	O=C(O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1	Homo sapiens	CHEMBL5340551	single protein format
CHEMBL5407035		IC50	=	0.96	nM	582.45	COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O	Homo sapiens	CHEMBL5367466	single protein format