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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = 'Spermidine synthase' AND taxid = 10116   
Target
(Institution)
LigandTarget
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
Spermidine synthase


(Rattus norvegicus)
BDBM50095449
PNG
(2-[1-(2-Amino-ethyl)-6-(3-amino-propylamino)-hexyl...)
Show SMILES NCCCNCCCCCC(CCN)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C21H38N8O3S/c22-7-4-10-25-9-3-1-2-5-14(6-8-23)33-11-15-17(30)18(31)21(32-15)29-13-28-16-19(24)26-12-27-20(16)29/h12-15,17-18,21,25,30-31H,1-11,22-23H2,(H2,24,26,27)/t14?,15-,17-,18-,21-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Spermidine aminopropyltransferase (SAPT) in rat liver.


J Med Chem 38: 2714-27 (1995)

More data for this
Ligand-Target Pair
Spermidine synthase


(Rattus norvegicus)
BDBM50095450
PNG
(2-[6-Amino-1-(2-amino-ethyl)-hexylsulfanylmethyl]-...)
Show SMILES NCCCCCC(CCN)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H31N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h9-12,14-15,18,26-27H,1-8,19-20H2,(H2,21,22,23)/t11?,12-,14-,15-,18-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Inhibition of spermidine synthase activity was evaluated


Citation and Details
More data for this
Ligand-Target Pair
Spermidine synthase


(Rattus norvegicus)
BDBM50095450
PNG
(2-[6-Amino-1-(2-amino-ethyl)-hexylsulfanylmethyl]-...)
Show SMILES NCCCCCC(CCN)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H31N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h9-12,14-15,18,26-27H,1-8,19-20H2,(H2,21,22,23)/t11?,12-,14-,15-,18-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Putrescine aminopropyl transferase (PAPT) in rat liver


J Med Chem 38: 2714-27 (1995)

More data for this
Ligand-Target Pair
Spermidine synthase


(Rattus norvegicus)
BDBM50095450
PNG
(2-[6-Amino-1-(2-amino-ethyl)-hexylsulfanylmethyl]-...)
Show SMILES NCCCCCC(CCN)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H31N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h9-12,14-15,18,26-27H,1-8,19-20H2,(H2,21,22,23)/t11?,12-,14-,15-,18-/m1/s1
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n/an/a 400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against spermidine synthase


Citation and Details
More data for this
Ligand-Target Pair
Spermidine synthase


(Rattus norvegicus)
BDBM50369035
PNG
(CHEMBL608868)
Show SMILES NCCCCNC(CCN)CC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H32N8O3/c19-6-1-2-8-22-11(5-7-20)3-4-12-14(27)15(28)18(29-12)26-10-25-13-16(21)23-9-24-17(13)26/h9-12,14-15,18,22,27-28H,1-8,19-20H2,(H2,21,23,24)/t11?,12-,14-,15-,18?/m1/s1
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n/an/a 750n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Spermidine aminopropyltransferase (SAPT) in rat liver.


J Med Chem 38: 2714-27 (1995)

More data for this
Ligand-Target Pair
Spermidine synthase


(Rattus norvegicus)
BDBM50095449
PNG
(2-[1-(2-Amino-ethyl)-6-(3-amino-propylamino)-hexyl...)
Show SMILES NCCCNCCCCCC(CCN)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C21H38N8O3S/c22-7-4-10-25-9-3-1-2-5-14(6-8-23)33-11-15-17(30)18(31)21(32-15)29-13-28-16-19(24)26-12-27-20(16)29/h12-15,17-18,21,25,30-31H,1-11,22-23H2,(H2,24,26,27)/t14?,15-,17-,18-,21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Putrescine aminopropyltransferase (PAPT) in rat liver.


J Med Chem 38: 2714-27 (1995)

More data for this
Ligand-Target Pair
Spermidine synthase


(Rattus norvegicus)
BDBM50095449
PNG
(2-[1-(2-Amino-ethyl)-6-(3-amino-propylamino)-hexyl...)
Show SMILES NCCCNCCCCCC(CCN)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C21H38N8O3S/c22-7-4-10-25-9-3-1-2-5-14(6-8-23)33-11-15-17(30)18(31)21(32-15)29-13-28-16-19(24)26-12-27-20(16)29/h12-15,17-18,21,25,30-31H,1-11,22-23H2,(H2,24,26,27)/t14?,15-,17-,18-,21-/m1/s1
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n/an/a>1.30E+4n/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Inhibition of spermidine synthase activity was evaluated


Citation and Details
More data for this
Ligand-Target Pair
Spermidine synthase


(Rattus norvegicus)
BDBM50404650
PNG
(CHEMBL557606)
Show SMILES C[S+](C[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(CCN)CCCCCN
Show InChI InChI=1S/C19H34N7O3S/c1-30(12(6-8-21)5-3-2-4-7-20)9-13-15(27)16(28)19(29-13)26-11-25-14-17(22)23-10-24-18(14)26/h10-13,15-16,19,27-28H,2-9,20-21H2,1H3,(H2,22,23,24)/q+1/t12?,13-,15-,16-,19+,30?/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against spermidine synthase


Citation and Details
More data for this
Ligand-Target Pair
Spermidine synthase


(Rattus norvegicus)
BDBM50404650
PNG
(CHEMBL557606)
Show SMILES C[S+](C[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(CCN)CCCCCN
Show InChI InChI=1S/C19H34N7O3S/c1-30(12(6-8-21)5-3-2-4-7-20)9-13-15(27)16(28)19(29-13)26-11-25-14-17(22)23-10-24-18(14)26/h10-13,15-16,19,27-28H,2-9,20-21H2,1H3,(H2,22,23,24)/q+1/t12?,13-,15-,16-,19+,30?/m1/s1
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n/an/a 8.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against spermine synthase


Citation and Details
More data for this
Ligand-Target Pair
Spermidine synthase


(Rattus norvegicus)
BDBM50095450
PNG
(2-[6-Amino-1-(2-amino-ethyl)-hexylsulfanylmethyl]-...)
Show SMILES NCCCCCC(CCN)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H31N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h9-12,14-15,18,26-27H,1-8,19-20H2,(H2,21,22,23)/t11?,12-,14-,15-,18-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Spermidine aminopropyltransferase (SAPT) in rat liver.


J Med Chem 38: 2714-27 (1995)

More data for this
Ligand-Target Pair
Spermidine synthase


(Rattus norvegicus)
BDBM50404649
PNG
(CHEMBL178068)
Show SMILES CCCCCC(CC)[S+](C)C[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C19H32N5O3S/c1-4-6-7-8-12(5-2)28(3)9-13-15(25)16(26)19(27-13)24-11-23-14-17(20)21-10-22-18(14)24/h10-13,15-16,19,25-26H,4-9H2,1-3H3,(H2,20,21,22)/q+1/t12?,13-,15-,16-,19+,28?/m1/s1
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n/an/a 2.50E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against spermidine synthase


Citation and Details
More data for this
Ligand-Target Pair
Spermidine synthase


(Rattus norvegicus)
BDBM50405947
PNG
(CHEMBL604816)
Show SMILES CCCNCCCCCC(CC)SC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C21H36N6O3S/c1-3-9-23-10-7-5-6-8-14(4-2)31-11-15-17(28)18(29)21(30-15)27-13-26-16-19(22)24-12-25-20(16)27/h12-15,17-18,21,23,28-29H,3-11H2,1-2H3,(H2,22,24,25)/t14?,15-,17-,18-,21?/m1/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Inhibition of spermidine synthase activity was evaluated


Citation and Details
More data for this
Ligand-Target Pair
Spermidine synthase


(Rattus norvegicus)
BDBM50405946
PNG
(CHEMBL603582)
Show SMILES CCCCCC(CC)SC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H29N5O3S/c1-3-5-6-7-11(4-2)27-8-12-14(24)15(25)18(26-12)23-10-22-13-16(19)20-9-21-17(13)23/h9-12,14-15,18,24-25H,3-8H2,1-2H3,(H2,19,20,21)/t11?,12-,14-,15-,18?/m1/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Inhibition of spermidine synthase activity was evaluated


Citation and Details
More data for this
Ligand-Target Pair