3D structures mapped by conservation among orthologs

[ Domain: "Family A G protein-coupled receptor-like" // 7tm_1_1 ]

 PyMOL session

[ Domain: "Lysozyme-like" // Phage_lysozyme_2 ]

 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
CHEMBL237830		IC50	=	0.3	nM	290.37	c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1	Homo sapiens	CHEMBL4132832	cell-based format
CHEMBL1242210		IC50	=	0.34	nM	420.56	CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1	Homo sapiens	CHEMBL1245762	cell-based format
CHEMBL1242211		IC50	=	0.61	nM	479.72	CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1	Homo sapiens	CHEMBL4197987	cell-based format
CHEMBL18442		IC50	=	0.81	nM	502.8	c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1	Homo sapiens	CHEMBL977795	cell-based format
CHEMBL4457992		IC50	=	1.6	nM	551.78	c1ccc(CN(Cc2ccc3c(CN4CCCNCCNCCCNCC4)cccc3c2)Cc2ccccn2)nc1	Homo sapiens	CHEMBL4370844	cell-based format
CHEMBL1096504		IC50	=	3.4	nM	388.56	CN(C)CCCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12	Homo sapiens	CHEMBL1110059	cell-based format
CHEMBL4451705		IC50	=	3.5	nM	578.81	c1ccc(CN(Cc2ccnc(-c3cccc(CN4CCCNCCNCCCNCC4)c3)c2)Cc2ccccn2)nc1	Homo sapiens	CHEMBL4370844	cell-based format
CHEMBL4529751		IC50	=	4.5	nM	578.81	c1ccc(CN(Cc2ccc(-c3ncccc3CN3CCCNCCNCCCNCC3)cc2)Cc2ccccn2)nc1	Homo sapiens	CHEMBL4370844	cell-based format
CHEMBL1092637		IC50	=	4.5	nM	431.63	CC(C)N1CCC[C@H](Cn2c(CN(C)[C@H]3CCCc4cccnc43)nc3ccccc32)C1	Homo sapiens	CHEMBL1117018	single protein format
CHEMBL3986210		IC50	=	5.5	nM	437.59	C#CCn1c2ccccc2c2ccnc(CN(CCCCN)C3CCCc4cccnc43)c21	Homo sapiens	CHEMBL3888299	cell-based format
CHEMBL3919988		IC50	=	5.6	nM	526.69	NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12)C1CCCc2cccnc21	Homo sapiens	CHEMBL3888299	cell-based format
CHEMBL3954720		IC50	=	5.7	nM	511.72	NCCCCN(Cc1nccc2c3ccccc3n(CCN3CCNCC3)c12)C1CCCc2cccnc21	Homo sapiens	CHEMBL3888299	cell-based format
CHEMBL4548792		IC50	=	5.7	nM	577.82	c1ccc(CN(Cc2ccc(-c3ccccc3CN3CCCNCCNCCCNCC3)cc2)Cc2ccccn2)nc1	Homo sapiens	CHEMBL4370844	cell-based format
CHEMBL3981053		IC50	=	5.8	nM	456.59	NCCCCN(Cc1nccc2c3ccccc3n(CC(N)=O)c12)C1CCCc2cccnc21	Homo sapiens	CHEMBL3888299	cell-based format
CHEMBL3911032		IC50	=	7.3	nM	456.64	NCCCCN(Cc1nccc2c3ccccc3n(CCCN)c12)C1CCCc2cccnc21	Homo sapiens	CHEMBL3888299	cell-based format
CHEMBL3975192		IC50	=	7.7	nM	512.7	NCCCCN(Cc1nccc2c3ccccc3n(CCN3CCOCC3)c12)C1CCCc2cccnc21	Homo sapiens	CHEMBL3888299	cell-based format
CHEMBL4568686		IC50	=	7.9	nM	577.82	c1ccc(CN(Cc2ccccn2)Cc2ccccc2-c2cccc(CN3CCCNCCNCCCNCC3)c2)nc1	Homo sapiens	CHEMBL4370844	cell-based format
CHEMBL460491		IC50	=	8.0	nM	406.67	CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1	Homo sapiens	CHEMBL958139	cell-based format
CHEMBL4162225		IC50	=	8.0	nM	344.48	CN(Cc1ccccc1)S(=O)(=O)c1ccc(CN2CCCC2)cc1	Homo sapiens	CHEMBL4132832	cell-based format
CHEMBL3900826		IC50	=	8.1	nM	583.47	NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)I=O)c12)C1CCCc2cccnc21	Homo sapiens	CHEMBL3888299	cell-based format