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Compile Data Set for Download or QSAR

Found 12 hits of affinity data for UniProtKB/TrEMBL: P11889   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248063
PNG
(SMY-540)
Show SMILES CCCCCC(=O)N[C@@H](COCc1cccc(n1)-c1ccccn1)[C@H](O)c1ccccc1
Show InChI InChI=1S/C26H31N3O3/c1-2-3-5-16-25(30)29-24(26(31)20-11-6-4-7-12-20)19-32-18-21-13-10-15-23(28-21)22-14-8-9-17-27-22/h4,6-15,17,24,26,31H,2-3,5,16,18-19H2,1H3,(H,29,30)/t24-,26+/m0/s1
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1.30E+3 -34.9 800n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


Article DOI: 10.3109/14756366.2013.777717
BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248061
PNG
(SMY-471)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COCc1cccc(n1)-c1ccccn1
Show InChI InChI=1S/C29H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-29(33)26(30)24-34-23-25-18-17-20-28(32-25)27-19-15-16-22-31-27/h14-22,26,29,33H,2-13,23-24,30H2,1H3/b21-14+/t26-,29+/m0/s1
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2.80E+3 -33.0 900n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


Article DOI: 10.3109/14756366.2013.777717
BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248057
PNG
(RY221B-a)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COCc1cccc(n1)-c1ccccn1)NC(=O)CCCCC
Show InChI InChI=1S/C35H55N3O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-25-34(39)33(38-35(40)26-17-6-4-2)29-41-28-30-22-21-24-32(37-30)31-23-19-20-27-36-31/h18-25,27,33-34,39H,3-17,26,28-29H2,1-2H3,(H,38,40)/b25-18+/t33-,34+/m0/s1
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5.20E+3 -31.4 1.20E+3n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


Article DOI: 10.3109/14756366.2013.777717
BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248064
PNG
(SMY-610)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](Oc1cccc(n1)-c1ccccn1)[C@H](COCc1cccc(n1)-c1ccccn1)NC(=O)CCCCC
Show InChI InChI=1S/C45H61N5O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-30-43(53-45-32-24-29-41(50-45)39-27-20-22-34-47-39)42(49-44(51)31-17-6-4-2)36-52-35-37-25-23-28-40(48-37)38-26-19-21-33-46-38/h18-30,32-34,42-43H,3-17,31,35-36H2,1-2H3,(H,49,51)/b30-18+/t42-,43+/m0/s1
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n/an/a 3.30E+3n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


Article DOI: 10.3109/14756366.2013.777717
BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248062
PNG
(SMY-579)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COCc1cccc(n1)-c1ccccn1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H53N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-32(38)31(37-33(39)41-34(2,3)4)27-40-26-28-21-20-23-30(36-28)29-22-18-19-25-35-29/h17-25,31-32,38H,5-16,26-27H2,1-4H3,(H,37,39)/b24-17+/t31-,32+/m0/s1
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n/an/a 1.83E+4n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


Article DOI: 10.3109/14756366.2013.777717
BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248068
PNG
(TOM-2-37)
Show SMILES CCCCCCCCCCCCCCCCOC[C@H](COCc1cccc(n1)-c1ccccn1)OCCCCCCCCCCCCCCCC
Show InChI InChI=1S/C46H80N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-38-49-41-44(42-50-40-43-34-33-36-46(48-43)45-35-29-30-37-47-45)51-39-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-37,44H,3-28,31-32,38-42H2,1-2H3/t44-/m1/s1
PDB

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UniChem
Article
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n/an/a>2.00E+4n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


Article DOI: 10.3109/14756366.2013.777717
BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248059
PNG
(SMY-584)
Show SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@H](COCc1cccc(n1)-c1ccccn1)NC(=O)CCCCC
Show InChI InChI=1S/C35H57N3O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-25-34(39)33(38-35(40)26-17-6-4-2)29-41-28-30-22-21-24-32(37-30)31-23-19-20-27-36-31/h19-24,27,33-34,39H,3-18,25-26,28-29H2,1-2H3,(H,38,40)/t33-,34+/m0/s1
PDB

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UniChem
Article
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n/an/a>2.00E+4n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


Article DOI: 10.3109/14756366.2013.777717
BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248058
PNG
(RY221B-b)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](Oc1cccc(n1)-c1ccccn1)[C@H](CO)NC(=O)CCCCC
Show InChI InChI=1S/C34H53N3O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-24-32(31(28-38)36-33(39)25-17-6-4-2)40-34-26-21-23-30(37-34)29-22-19-20-27-35-29/h18-24,26-27,31-32,38H,3-17,25,28H2,1-2H3,(H,36,39)/b24-18+/t31-,32+/m0/s1
PDB

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PC sid
UniChem
Article
PubMed
n/an/a>2.00E+4n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


Article DOI: 10.3109/14756366.2013.777717
BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248065
PNG
(SMY-469a)
Show SMILES CCCCCC(=O)N[C@@H](COCc1cccc(n1)-c1ccccn1)[C@H](O)\C=C\COc1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C36H39N3O5/c1-2-3-5-18-35(41)39-33(26-43-25-29-14-10-16-32(38-29)31-15-8-9-23-37-31)34(40)17-11-24-44-30-21-19-28(20-22-30)36(42)27-12-6-4-7-13-27/h4,6-17,19-23,33-34,40H,2-3,5,18,24-26H2,1H3,(H,39,41)/b17-11+/t33-,34+/m0/s1
PDB

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UniChem
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n/an/a>2.00E+4n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


Article DOI: 10.3109/14756366.2013.777717
BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248066
PNG
(TOM-2-7)
Show SMILES CCCCCC(=O)OC[C@H](COCc1cccc(n1)-c1ccccn1)OC(=O)CCCCC
Show InChI InChI=1S/C26H36N2O5/c1-3-5-7-15-25(29)32-20-22(33-26(30)16-8-6-4-2)19-31-18-21-12-11-14-24(28-21)23-13-9-10-17-27-23/h9-14,17,22H,3-8,15-16,18-20H2,1-2H3/t22-/m0/s1
PDB

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n/an/a>2.00E+4n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


Article DOI: 10.3109/14756366.2013.777717
BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248067
PNG
(TOM-2-18)
Show SMILES CCCCCCOC[C@H](COCc1cccc(n1)-c1ccccn1)OCCCCCC
Show InChI InChI=1S/C26H40N2O3/c1-3-5-7-11-18-29-21-24(31-19-12-8-6-4-2)22-30-20-23-14-13-16-26(28-23)25-15-9-10-17-27-25/h9-10,13-17,24H,3-8,11-12,18-22H2,1-2H3/t24-/m1/s1
PDB

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n/an/a>2.00E+4n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


Article DOI: 10.3109/14756366.2013.777717
BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248060
PNG
(SMY-632)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COCc1cccc(c1)-c1ccccn1)NC(=O)CCCCC
Show InChI InChI=1S/C36H56N2O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-25-35(39)34(38-36(40)26-17-6-4-2)30-41-29-31-22-21-23-32(28-31)33-24-19-20-27-37-33/h18-25,27-28,34-35,39H,3-17,26,29-30H2,1-2H3,(H,38,40)/b25-18+/t34-,35+/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
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UniChem
Article
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n/an/a>2.00E+4n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


Article DOI: 10.3109/14756366.2013.777717
BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair