Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with Target = 'Spermidine synthase'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Spermidine synthase (Homo sapiens (Human))	BDBM50369035 (CHEMBL608868) Show SMILES NCCCCNC(CCN)CC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of prokaryotic Escherichia coli Putrescine aminopropyltransferase was determined				J Med Chem 38: 2714-27 (1995) BindingDB Entry DOI: 10.7270/Q23T9HW3
					More data for this Ligand-Target Pair
Spermidine synthase (Homo sapiens (Human))	BDBM50369035 (CHEMBL608868) Show SMILES NCCCCNC(CCN)CC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q23T9HW3
					More data for this Ligand-Target Pair
Spermidine synthase (Rattus norvegicus)	BDBM50095449 (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	PDB MMDB Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of Spermidine aminopropyltransferase (SAPT) in rat liver.				J Med Chem 38: 2714-27 (1995) BindingDB Entry DOI: 10.7270/Q23T9HW3
					More data for this Ligand-Target Pair
Spermidine synthase (Rattus norvegicus)	BDBM50095450 (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	PDB MMDB Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q23T9HW3
					More data for this Ligand-Target Pair
Spermidine synthase (Homo sapiens (Human))	BDBM50095450 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of prokaryotic Escherichia coli Putrescine aminopropyltransferase was determined				J Med Chem 38: 2714-27 (1995) BindingDB Entry DOI: 10.7270/Q23T9HW3
					More data for this Ligand-Target Pair
Spermidine synthase (Rattus norvegicus)	BDBM50095450 (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	PDB MMDB Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against spermidine synthase				J Med Chem 24: 1277-84 (1982) BindingDB Entry DOI: 10.7270/Q2XP763C
					More data for this Ligand-Target Pair
Spermidine synthase (Rattus norvegicus)	BDBM50369035 (CHEMBL608868) Show SMILES NCCCCNC(CCN)CC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of Spermidine aminopropyltransferase (SAPT) in rat liver.				J Med Chem 38: 2714-27 (1995) BindingDB Entry DOI: 10.7270/Q23T9HW3
					More data for this Ligand-Target Pair
Spermidine synthase (Plasmodium falciparum)	BDBM50261173 (4-methylcyclohexylamine | CHEMBL510738 | cis-4-met...) Show SMILES CC1CCC(N)CC1 |(11.35,-43.73,;11.35,-42.19,;10.02,-41.43,;10.02,-39.88,;11.35,-39.11,;11.35,-37.57,;12.68,-39.88,;12.68,-41.43,)| Show InChI InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
iNovacia AB Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum spermidine synthase				J Med Chem 51: 2777-86 (2008) Article DOI: 10.1021/jm7016144 BindingDB Entry DOI: 10.7270/Q2GM873F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Spermidine synthase (Sus scrofa)	BDBM50152094 (CHEMBL3780789) Show SMILES C[C@H]1CC[C@H](N)CC1 |r,wU:1.0,wD:4.4,(-2.4,1.39,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;2.4,-1.39,;,-1.54,;-1.33,-.77,)| Show InChI InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7-	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Advanced Industrial Science and Technology (AIST) Curated by ChEMBL					Assay Description Inhibition of porcine spermidine synthase assessed as production of labeled 5'-methylthioadenosine using putrescine as substrate by enzymatic assay i...				J Med Chem 59: 2261-6 (2016) Article DOI: 10.1021/acs.jmedchem.5b01769 BindingDB Entry DOI: 10.7270/Q2CV4KM8
					More data for this Ligand-Target Pair
Spermidine synthase (Rattus norvegicus)	BDBM50095449 (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	PDB MMDB Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of Putrescine aminopropyltransferase (PAPT) in rat liver.				J Med Chem 38: 2714-27 (1995) BindingDB Entry DOI: 10.7270/Q23T9HW3
					More data for this Ligand-Target Pair
Spermidine synthase (Rattus norvegicus)	BDBM50404650 (CHEMBL557606) Show SMILES C[S+](C[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(CCN)CCCCCN |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against spermidine synthase				J Med Chem 24: 1277-84 (1982) BindingDB Entry DOI: 10.7270/Q2XP763C
					More data for this Ligand-Target Pair
Spermidine synthase (Rattus norvegicus)	BDBM50404650 (CHEMBL557606) Show SMILES C[S+](C[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(CCN)CCCCCN |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against spermine synthase				J Med Chem 24: 1277-84 (1982) BindingDB Entry DOI: 10.7270/Q2XP763C
					More data for this Ligand-Target Pair
Spermidine synthase (Plasmodium falciparum)	BDBM22111 ((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...) Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.59E+5	n/a	n/a	n/a	n/a	n/a	n/a
iNovacia AB Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum spermidine synthase				J Med Chem 51: 2777-86 (2008) Article DOI: 10.1021/jm7016144 BindingDB Entry DOI: 10.7270/Q2GM873F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Spermidine synthase (Sus scrofa)	BDBM50151659 (CHEMBL3775244) Show SMILES COc1ccc(cc1OC)C1CC(=NN1c1nc(cs1)-c1ccc(cc1)N1C(=O)c2ccccc2C1=O)c1cccs1 |c:13| Show InChI InChI=1S/C32H24N4O4S2/c1-39-27-14-11-20(16-28(27)40-2)26-17-24(29-8-5-15-41-29)34-36(26)32-33-25(18-42-32)19-9-12-21(13-10-19)35-30(37)22-6-3-4-7-23(22)31(35)38/h3-16,18,26H,17H2,1-2H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Freiburg Curated by ChEMBL					Assay Description Inhibition of yeast ESA1 using N-terminal histone H3 substrate by radiometric filter binding based virtual screen in presence of [3H]acetyl-CoA				J Med Chem 59: 1249-70 (2016) Article DOI: 10.1021/acs.jmedchem.5b01502 BindingDB Entry DOI: 10.7270/Q2DV1MRN
					More data for this Ligand-Target Pair
Spermidine synthase (Rattus norvegicus)	BDBM50095450 (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	PDB MMDB Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of Spermidine aminopropyltransferase (SAPT) in rat liver.				J Med Chem 38: 2714-27 (1995) BindingDB Entry DOI: 10.7270/Q23T9HW3
					More data for this Ligand-Target Pair
Spermidine synthase (Rattus norvegicus)	BDBM50404649 (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	PDB MMDB Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against spermidine synthase				J Med Chem 24: 1277-84 (1982) BindingDB Entry DOI: 10.7270/Q2XP763C
					More data for this Ligand-Target Pair