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
CHEMBL3969639		IC50	=	0.0224	nM	442.52	Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1	Homo sapiens	CHEMBL3888103	cell-free format
CHEMBL3897372		IC50	=	0.03	nM	444.54	Cc1cc(C)n(Cc2ccc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)nn3)cc2)n1	Homo sapiens	CHEMBL3888103	cell-free format
CHEMBL3982813		IC50	=	0.04	nM	429.53	Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)cn3)cc2)c1	Homo sapiens	CHEMBL3888103	cell-free format
CHEMBL3901955		IC50	=	0.0912	nM	445.53	COc1cc(Cn2cc(C(=O)NCc3c(C)cc(N)nc3C)cn2)ccc1Cn1cccn1	Homo sapiens	CHEMBL3888103	cell-free format
CHEMBL3953631		IC50	=	0.1	nM	402.5	Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc3c(c2)cc(C)n3C)c1	Homo sapiens	CHEMBL3888103	cell-free format
CHEMBL3912934		IC50	=	0.1	nM	430.52	Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc(Cn3nccc3C)cc2)nn1	Homo sapiens	CHEMBL3888103	cell-free format
CHEMBL3893209		IC50	=	0.134	nM	443.56	Cc1cc(C)n(Cc2ccc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)cn3)cc2)n1	Homo sapiens	CHEMBL3888103	cell-free format
CHEMBL3893365		IC50	=	0.2	nM	462.94	Cc1nc(N)cc(Cl)c1CNC(=O)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1	Homo sapiens	CHEMBL3888103	cell-free format
CHEMBL5089406		IC50	=	0.2	nM	589.01	Cc1ncc(-c2c(C#N)ccc(Cl)c2F)nc1C(=O)Nc1cnn(C(C)c2cnc(N3C[C@H]4C[C@H]4C3=O)c(F)c2C)c1	Homo sapiens	CHEMBL5038514	cell-free format
CHEMBL3958883		IC50	=	0.2	nM	417.52	Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3c(c2)c(C)c(C)n3C)nn1	Homo sapiens	CHEMBL3888103	cell-free format
CHEMBL5079850		IC50	=	0.2	nM	581.99	Cc1cc(Cn2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)cnc1N1C[C@H]2C[C@H]2C1=O	Homo sapiens	CHEMBL5038514	cell-free format
CHEMBL3934425		IC50	=	0.2	nM	415.5	Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc(Cn3cccn3)cc2)cn1	Homo sapiens	CHEMBL3888103	cell-free format
CHEMBL3907471		IC50	=	0.2	nM	415.5	Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(Cn3cccn3)cc2)c1	Homo sapiens	CHEMBL3888103	cell-free format
CHEMBL4853430		IC50	=	0.3	nM	442.53	Cc1c(Cn2cnc(C(=O)N[C@@H]3CCc4c3ncn4C)c2)cnc(N2CC3CC3C2)c1C#N	Homo sapiens	CHEMBL4831476	single protein format
CHEMBL5079924		IC50	=	0.3	nM	599.98	Cc1c([C@H](C)n2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cnc(N2C[C@H]3C[C@H]3C2=O)c1F	Homo sapiens	CHEMBL5038514	cell-free format
CHEMBL5417094		IC50	=	0.3	nM	529.43	Cc1ccc(C(NC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2)B2OC(C)(C)C(C)(C)O2)c(F)c1	Homo sapiens	CHEMBL5338484	single protein format
CHEMBL4875151		IC50	=	0.3	nM	441.54	Cc1c(Cn2cnc(C(=O)N[C@@H]3CCc4c3ncn4C)c2)ccc(N2CC3CC3C2)c1C#N	Homo sapiens	CHEMBL4831476	single protein format
CHEMBL3975557		IC50	=	0.4	nM	521.02	Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)c1	Homo sapiens	CHEMBL3888103	cell-free format
CHEMBL4854358		IC50	=	0.4	nM	463.49	Cn1cnc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)cc2C#N)cn1	Homo sapiens	CHEMBL4831476	single protein format
CHEMBL4873547		IC50	=	0.4	nM	427.51	Cn1cnc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4CC4C3)cc2C#N)cn1	Homo sapiens	CHEMBL4831476	single protein format