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Compile Data Set for Download or QSAR

Found 17 hits of ic50 data for polymerid = 50000302   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		CHEMBL5284450
PNG
Show SMILES S=C(NCCCc1cnc[nH]1)NCCc1ccccc1
Show InChI InChI=1S/C15H20N4S/c20-15(17-9-4-7-14-11-16-12-19-14)18-10-8-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2,(H,16,19)(H2,17,18,20)
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n/an/a 300n/an/an/an/an/an/a


TBA

Assay Description
Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay

Citation and Details
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		BDBM50100341
PNG
((2E,4E,6E,12E)-(8R,10S,14R)-8,10,12,14-Tetramethyl...)
Show SMILES CC[C@@H](C)\C=C(/C)C[C@@H](C)C[C@@H](C)\C=C\C=C\C=C\C(=O)N[C@H](CO)C[C@]1(O)[C@H]2O[C@H]2C=CC1=O |c:32|
Show InChI InChI=1S/C29H43NO5/c1-6-20(2)15-22(4)17-23(5)16-21(3)11-9-7-8-10-12-27(33)30-24(19-31)18-29(34)26(32)14-13-25-28(29)35-25/h7-15,20-21,23-25,28,31,34H,6,16-19H2,1-5H3,(H,30,33)/b8-7+,11-9+,12-10+,22-15+/t20-,21+,23+,24+,25+,28+,29-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against neutral sphingomyelinase (N-SMase) from bovine brain microsomes

Bioorg Med Chem Lett 13: 229-36 (2002)


BindingDB Entry DOI: 10.7270/Q2K64HFH
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		BDBM50122309
PNG
(((3S,4R)-1,1-Difluoro-3-hexadecanoylamino-4-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(F)(F)P(O)(O)=O)[C@H](O)c1ccccc1
Show InChI InChI=1S/C26H44F2NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(30)29-23(21-26(27,28)35(32,33)34)25(31)22-18-15-14-16-19-22/h14-16,18-19,23,25,31H,2-13,17,20-21H2,1H3,(H,29,30)(H2,32,33,34)/t23-,25+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against neutral sphingomyelinase (N-SMase) from bovine brain microsomes

Bioorg Med Chem Lett 13: 229-36 (2002)


BindingDB Entry DOI: 10.7270/Q2K64HFH
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		CHEMBL5278618
PNG
Show SMILES CCCNC(=S)NCCCc1cnc[nH]1
Show InChI InChI=1S/C10H18N4S/c1-2-5-12-10(15)13-6-3-4-9-7-11-8-14-9/h7-8H,2-6H2,1H3,(H,11,14)(H2,12,13,15)
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n/an/a 1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay

Citation and Details
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		CHEMBL5284579
PNG
Show SMILES S=C(NCCc1cnc[nH]1)NC1CCCCC1
Show InChI InChI=1S/C12H20N4S/c17-12(16-10-4-2-1-3-5-10)14-7-6-11-8-13-9-15-11/h8-10H,1-7H2,(H,13,15)(H2,14,16,17)
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n/an/a 1.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus

Citation and Details
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		CHEMBL5270975
PNG
Show SMILES S=C(NCCc1cnc[nH]1)Nc1ccccc1
Show InChI InChI=1S/C12H14N4S/c17-12(16-10-4-2-1-3-5-10)14-7-6-11-8-13-9-15-11/h1-5,8-9H,6-7H2,(H,13,15)(H2,14,16,17)
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n/an/a 2.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta

Citation and Details
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		BDBM50221658
PNG
(CHEMBL110491)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])cc(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C19H18O6/c1-9(2)4-5-11-16-15(8-13(22)19(11)24-3)25-14-7-10(20)6-12(21)17(14)18(16)23/h4,6-8,20-22H,5H2,1-3H3
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n/an/a 2.59E+4n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibitory activity against NSMase (neutral sphingomyelinase)

Bioorg Med Chem Lett 13: 3151-3 (2003)


BindingDB Entry DOI: 10.7270/Q2R49SZ9
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		BDBM50221662
PNG
(CHEMBL320658)
Show SMILES [#6]-[#8]-c1c(-[#8])cc(-[#8])c(-[#6](=O)-c2c(-[#8])cc(-[#8])cc2-[#8])c1-[#6]\[#6]=[#6](/[#6])-[#6]
Show InChI InChI=1S/C19H20O7/c1-9(2)4-5-11-16(14(23)8-15(24)19(11)26-3)18(25)17-12(21)6-10(20)7-13(17)22/h4,6-8,20-24H,5H2,1-3H3
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n/an/a 2.77E+4n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibitory activity against NSMase (neutral sphingomyelinase)

Bioorg Med Chem Lett 13: 3151-3 (2003)


BindingDB Entry DOI: 10.7270/Q2R49SZ9
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 1.14E+5n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibitory activity against NSMase (neutral sphingomyelinase)

Bioorg Med Chem Lett 13: 3151-3 (2003)


BindingDB Entry DOI: 10.7270/Q2R49SZ9
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		BDBM50221661
PNG
(CHEMBL110445)
Show SMILES [#6]-[#8]-c1c(-[#8])cc(-[#8])c(-[#6](=O)-c2c(-[#8])cc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c2-[#8])c1-[#6]\[#6]=[#6](/[#6])-[#6]
Show InChI InChI=1S/C24H28O7/c1-12(2)6-8-14-16(25)10-18(27)21(22(14)29)23(30)20-15(9-7-13(3)4)24(31-5)19(28)11-17(20)26/h6-7,10-11,25-29H,8-9H2,1-5H3
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n/an/a 1.14E+5n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibitory activity against NSMase (neutral sphingomyelinase)

Bioorg Med Chem Lett 13: 3151-3 (2003)


BindingDB Entry DOI: 10.7270/Q2R49SZ9
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		BDBM50122309
PNG
(((3S,4R)-1,1-Difluoro-3-hexadecanoylamino-4-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(F)(F)P(O)(O)=O)[C@H](O)c1ccccc1
Show InChI InChI=1S/C26H44F2NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(30)29-23(21-26(27,28)35(32,33)34)25(31)22-18-15-14-16-19-22/h14-16,18-19,23,25,31H,2-13,17,20-21H2,1H3,(H,29,30)(H2,32,33,34)/t23-,25+/m0/s1
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n/an/a 1.81E+5n/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against neutral sphingomyelinase (N-SMase) from bovine brain microsomes

Bioorg Med Chem Lett 13: 229-36 (2002)


BindingDB Entry DOI: 10.7270/Q2K64HFH
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		BDBM50122309
PNG
(((3S,4R)-1,1-Difluoro-3-hexadecanoylamino-4-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(F)(F)P(O)(O)=O)[C@H](O)c1ccccc1
Show InChI InChI=1S/C26H44F2NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(30)29-23(21-26(27,28)35(32,33)34)25(31)22-18-15-14-16-19-22/h14-16,18-19,23,25,31H,2-13,17,20-21H2,1H3,(H,29,30)(H2,32,33,34)/t23-,25+/m0/s1
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n/an/a 1.81E+5n/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against neutral sphingomyelinase (N-SMase) from bovine brain microsomes

Bioorg Med Chem Lett 13: 229-36 (2002)


BindingDB Entry DOI: 10.7270/Q2K64HFH
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		BDBM50221660
PNG
(CHEMBL109045)
Show SMILES [#6]-[#8]-c1cc(-[#6](=O)-c2c(-[#8])cc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c2-[#8])c(-[#8])cc1-[#8]
Show InChI InChI=1S/C19H20O7/c1-9(2)4-5-10-12(20)8-15(23)17(18(10)24)19(25)11-6-16(26-3)14(22)7-13(11)21/h4,6-8,20-24H,5H2,1-3H3
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n/an/a 2.02E+5n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibitory activity against NSMase (neutral sphingomyelinase)

Bioorg Med Chem Lett 13: 3151-3 (2003)


BindingDB Entry DOI: 10.7270/Q2R49SZ9
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		BDBM50221659
PNG
(CHEMBL107844)
Show SMILES [#6]-[#8]-c1cc2c(cc1-[#8])oc1cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c1c2=O
Show InChI InChI=1S/C19H18O6/c1-9(2)4-5-10-12(20)7-16-17(18(10)22)19(23)11-6-15(24-3)13(21)8-14(11)25-16/h4,6-8,20-22H,5H2,1-3H3
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n/an/a>2.92E+5n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibitory activity against NSMase (neutral sphingomyelinase)

Bioorg Med Chem Lett 13: 3151-3 (2003)


BindingDB Entry DOI: 10.7270/Q2R49SZ9
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		BDBM50122310
PNG
(((2R,3R,4R)-1,1-Difluoro-3-hexadecanoylamino-2,4-d...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](O)c1ccccc1)[C@@H](O)C(F)(F)P(O)(O)=O
Show InChI InChI=1S/C26H44F2NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(30)29-23(24(31)21-18-15-14-16-19-21)25(32)26(27,28)36(33,34)35/h14-16,18-19,23-25,31-32H,2-13,17,20H2,1H3,(H,29,30)(H2,33,34,35)/t23-,24-,25-/m1/s1
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n/an/a 3.77E+5n/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against neutral sphingomyelinase (N-SMase) from bovine brain microsomes

Bioorg Med Chem Lett 13: 229-36 (2002)


BindingDB Entry DOI: 10.7270/Q2K64HFH
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		BDBM50122310
PNG
(((2R,3R,4R)-1,1-Difluoro-3-hexadecanoylamino-2,4-d...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](O)c1ccccc1)[C@@H](O)C(F)(F)P(O)(O)=O
Show InChI InChI=1S/C26H44F2NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(30)29-23(24(31)21-18-15-14-16-19-21)25(32)26(27,28)36(33,34)35/h14-16,18-19,23-25,31-32H,2-13,17,20H2,1H3,(H,29,30)(H2,33,34,35)/t23-,24-,25-/m1/s1
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n/an/a 3.77E+5n/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against neutral sphingomyelinase (N-SMase) from bovine brain microsomes

Bioorg Med Chem Lett 13: 229-36 (2002)


BindingDB Entry DOI: 10.7270/Q2K64HFH
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))		BDBM50122311
PNG
(CHEMBL77022 | {2-[((E)-(3S,4R)-1,1-Difluoro-4-hydr...)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(F)(F)P([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
Show InChI InChI=1S/C42H83F2N2O5P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(48)45-39(38-42(43,44)52(49,50)51-37-36-46(3,4)5)40(47)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,47H,6-31,33,35-38H2,1-5H3,(H-,45,48,49,50)/b34-32+/t39-,40+/m0/s1
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n/an/a 4.00E+5n/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against neutral sphingomyelinase (N-SMase) from bovine brain microsomes

Bioorg Med Chem Lett 13: 229-36 (2002)


BindingDB Entry DOI: 10.7270/Q2K64HFH
More data for this
Ligand-Target Pair