3D structures mapped by conservation among orthologs

[ Domain: "DHS-like NAD/FAD-binding domain" // SIR2_1st ]

 PyMOL session

[ Domain: "DHS-like NAD/FAD-binding domain" // SIR2_2nd_1,SIR2_1st ]

 PyMOL session

[ Domain: "Rubredoxin-related" // SIR2_2nd_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
CHEMBL2332039		IC50	=	3.6	nM	486.62	CCNC(=O)c1ccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1	Homo sapiens	CHEMBL2341152	single protein format
CHEMBL2338810		IC50	=	4.3	nM	383.5	CS(=O)(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1	Homo sapiens	CHEMBL2341152	single protein format
CHEMBL2332037		IC50	=	5.3	nM	480.59	CCNC(=O)c1cccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)c1	Homo sapiens	CHEMBL2341152	single protein format
CHEMBL2332043		IC50	=	5.8	nM	415.54	NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4cccs4)CC3)c2s1	Homo sapiens	CHEMBL2341152	single protein format
CHEMBL2332041		IC50	=	6.7	nM	515.66	CC(C)(C)OC(=O)c1ccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1	Homo sapiens	CHEMBL2341152	single protein format
CHEMBL2332042		IC50	=	14.0	nM	459.55	NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4ccc(C(=O)O)s4)CC3)c2s1	Homo sapiens	CHEMBL2341152	single protein format
CHEMBL2332055		IC50	=	15.0	nM	389.53	CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1	Homo sapiens	CHEMBL2341152	single protein format
CHEMBL2332044		IC50	=	17.0	nM	405.52	CC(C)(C)OC(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1	Homo sapiens	CHEMBL2341152	single protein format
CHEMBL2332040		IC50	=	31.0	nM	487.61	CCNC(=O)c1ccc(C(=O)NCCN2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1	Homo sapiens	CHEMBL2341152	single protein format
CHEMBL2338808		IC50	=	42.0	nM	403.55	CC(C)(C)C(=O)NCCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1	Homo sapiens	CHEMBL2341152	single protein format
CHEMBL2338814		IC50	=	53.0	nM	360.49	NC(=O)c1cc2ncnc(N3CCN(CCN4CCCC4)CC3)c2s1	Homo sapiens	CHEMBL2341152	single protein format
CHEMBL2332052		IC50	=	56.0	nM	363.51	CC(=S)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1	Homo sapiens	CHEMBL2341152	single protein format
CHEMBL2338816		IC50	=	59.0	nM	388.54	CC(C)(C)C(=O)NCCC1CCN(c2ccnc3cc(C(N)=O)sc23)CC1	Homo sapiens	CHEMBL2341152	single protein format
CHEMBL198609		IC50	=	63.0	nM	262.74	NC(=O)[C@H]1CCCCc2c1[nH]c1ccc(Cl)cc21	Homo sapiens	CHEMBL859689	assay format
CHEMBL2332038		IC50	=	67.0	nM	481.58	CCNC(=O)c1cccc(C(=O)NCCN2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)c1	Homo sapiens	CHEMBL2341152	single protein format
CHEMBL2312289		IC50	=	98.0	nM	248.71	NC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21	Homo sapiens	CHEMBL2317034	single protein format
CHEMBL1797750		IC50	=	98.0	nM	301.39	Cc1ccc(C2CC(=O)Nc3ccc4cc(C)ccc4c32)cc1	Homo sapiens	CHEMBL1799843	single protein format
CHEMBL420311		IC50	=	98.0	nM	248.71	NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21	Homo sapiens	CHEMBL859689	assay format
CHEMBL4787472		IC50	=	100.0	nM	469.6	CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21	Homo sapiens	CHEMBL4689732	assay format
CHEMBL1450796		IC50	=	110.0	nM	283.29	Cc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1	Homo sapiens	CHEMBL3856343	single protein format