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BDBM50276141 CHEMBL4128353

SMILES: CCCCCCCCCCNC(=O)CCCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O

InChI Key: InChIKey=DOYHZVWOLDYJLK-NPQRDTPESA-N

Data: 5 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50276141   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50276141
PNG
(CHEMBL4128353)
Show SMILES CCCCCCCCCCNC(=O)CCCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C58H108N18O17S/c1-5-6-7-8-9-10-11-16-27-65-44(81)22-18-29-94-33-42(54(89)73-41(32-77)53(88)75-47(35(3)78)55(90)68-30-45(82)67-31-46(83)70-40(57(92)93)20-13-15-26-60)74-51(86)38(21-17-28-66-58(63)64)71-49(84)34(2)69-56(91)48(36(4)79)76-52(87)39(23-24-43(62)80)72-50(85)37(61)19-12-14-25-59/h34-42,47-48,77-79H,5-33,59-61H2,1-4H3,(H2,62,80)(H,65,81)(H,67,82)(H,68,90)(H,69,91)(H,70,83)(H,71,84)(H,72,85)(H,73,89)(H,74,86)(H,75,88)(H,76,87)(H,92,93)(H4,63,64,66)/t34-,35+,36+,37-,38-,39-,40-,41-,42-,47-,48-/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

antibodypedia
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PC sid
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Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-SUMO-tagged SIRT2 (38 to 356 residues) expressed in Escherichia coli BL21 using H3K9AcWW as substrate preincubate...


Bioorg Med Chem Lett 28: 2375-2378 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.030
BindingDB Entry DOI: 10.7270/Q2GX4F1M
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 1


(Homo sapiens (Human))
BDBM50276141
PNG
(CHEMBL4128353)
Show SMILES CCCCCCCCCCNC(=O)CCCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C58H108N18O17S/c1-5-6-7-8-9-10-11-16-27-65-44(81)22-18-29-94-33-42(54(89)73-41(32-77)53(88)75-47(35(3)78)55(90)68-30-45(82)67-31-46(83)70-40(57(92)93)20-13-15-26-60)74-51(86)38(21-17-28-66-58(63)64)71-49(84)34(2)69-56(91)48(36(4)79)76-52(87)39(23-24-43(62)80)72-50(85)37(61)19-12-14-25-59/h34-42,47-48,77-79H,5-33,59-61H2,1-4H3,(H2,62,80)(H,65,81)(H,67,82)(H,68,90)(H,69,91)(H,70,83)(H,71,84)(H,72,85)(H,73,89)(H,74,86)(H,75,88)(H,76,87)(H,92,93)(H4,63,64,66)/t34-,35+,36+,37-,38-,39-,40-,41-,42-,47-,48-/m0/s1
PDB

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n/an/a>2.00E+5n/an/an/an/an/an/a



School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human SIRT1 expressed in Escherichia coli BL21 using H3K9AcWW as substrate preincubated for 15 mins followed by substrate addition meas...


Bioorg Med Chem Lett 28: 2375-2378 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.030
BindingDB Entry DOI: 10.7270/Q2GX4F1M
More data for this
Ligand-Target Pair
Sirtuin-6 (SIRT6)


(Homo sapiens (Human))
BDBM50276141
PNG
(CHEMBL4128353)
Show SMILES CCCCCCCCCCNC(=O)CCCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C58H108N18O17S/c1-5-6-7-8-9-10-11-16-27-65-44(81)22-18-29-94-33-42(54(89)73-41(32-77)53(88)75-47(35(3)78)55(90)68-30-45(82)67-31-46(83)70-40(57(92)93)20-13-15-26-60)74-51(86)38(21-17-28-66-58(63)64)71-49(84)34(2)69-56(91)48(36(4)79)76-52(87)39(23-24-43(62)80)72-50(85)37(61)19-12-14-25-59/h34-42,47-48,77-79H,5-33,59-61H2,1-4H3,(H2,62,80)(H,65,81)(H,67,82)(H,68,90)(H,69,91)(H,70,83)(H,71,84)(H,72,85)(H,73,89)(H,74,86)(H,75,88)(H,76,87)(H,92,93)(H4,63,64,66)/t34-,35+,36+,37-,38-,39-,40-,41-,42-,47-,48-/m0/s1
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n/an/a>2.50E+5n/an/an/an/an/an/a



School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human SIRT6 (1 to 294 residues) expressed in Escherichia coli Rosetta (DE3) using H3K9AcWW as substrate preincubated for 15 mins follow...


Bioorg Med Chem Lett 28: 2375-2378 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.030
BindingDB Entry DOI: 10.7270/Q2GX4F1M
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-5 (SIRT5)


(Homo sapiens (Human))
BDBM50276141
PNG
(CHEMBL4128353)
Show SMILES CCCCCCCCCCNC(=O)CCCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C58H108N18O17S/c1-5-6-7-8-9-10-11-16-27-65-44(81)22-18-29-94-33-42(54(89)73-41(32-77)53(88)75-47(35(3)78)55(90)68-30-45(82)67-31-46(83)70-40(57(92)93)20-13-15-26-60)74-51(86)38(21-17-28-66-58(63)64)71-49(84)34(2)69-56(91)48(36(4)79)76-52(87)39(23-24-43(62)80)72-50(85)37(61)19-12-14-25-59/h34-42,47-48,77-79H,5-33,59-61H2,1-4H3,(H2,62,80)(H,65,81)(H,67,82)(H,68,90)(H,69,91)(H,70,83)(H,71,84)(H,72,85)(H,73,89)(H,74,86)(H,75,88)(H,76,87)(H,92,93)(H4,63,64,66)/t34-,35+,36+,37-,38-,39-,40-,41-,42-,47-,48-/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human SIRT5 expressed in Escherichia coli BL21 using H3K9AcWW as substrate preincubated for 15 mins followed by substrate addition meas...


Bioorg Med Chem Lett 28: 2375-2378 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.030
BindingDB Entry DOI: 10.7270/Q2GX4F1M
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 3


(Homo sapiens (Human))
BDBM50276141
PNG
(CHEMBL4128353)
Show SMILES CCCCCCCCCCNC(=O)CCCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C58H108N18O17S/c1-5-6-7-8-9-10-11-16-27-65-44(81)22-18-29-94-33-42(54(89)73-41(32-77)53(88)75-47(35(3)78)55(90)68-30-45(82)67-31-46(83)70-40(57(92)93)20-13-15-26-60)74-51(86)38(21-17-28-66-58(63)64)71-49(84)34(2)69-56(91)48(36(4)79)76-52(87)39(23-24-43(62)80)72-50(85)37(61)19-12-14-25-59/h34-42,47-48,77-79H,5-33,59-61H2,1-4H3,(H2,62,80)(H,65,81)(H,67,82)(H,68,90)(H,69,91)(H,70,83)(H,71,84)(H,72,85)(H,73,89)(H,74,86)(H,75,88)(H,76,87)(H,92,93)(H4,63,64,66)/t34-,35+,36+,37-,38-,39-,40-,41-,42-,47-,48-/m0/s1
PDB

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PubMed
n/an/a>5.00E+5n/an/an/an/an/an/a



School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human SIRT3 expressed in Escherichia coli BL21 using H3K9AcWW as substrate preincubated for 15 mins followed by substrate addition meas...


Bioorg Med Chem Lett 28: 2375-2378 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.030
BindingDB Entry DOI: 10.7270/Q2GX4F1M
More data for this
Ligand-Target Pair