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PubChem AID 1058

Compile data set for download or QSAR
Found 36 hits of Enzyme Inhibition Constant Data   
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
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM50206442
PNG
(2,6,7-trihydroxy-9-phenyl-3H-xanthen-3-one | CHEMB...)
Show SMILES Oc1cc2oc3cc(=O)c(O)cc3c(-c3ccccc3)c2cc1O
Show InChI InChI=1S/C19H12O5/c20-13-6-11-17(8-15(13)22)24-18-9-16(23)14(21)7-12(18)19(11)10-4-2-1-3-5-10/h1-9,20-22H
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n/an/a<1.25E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41958
PNG
(5-hydroxy-1H-indole-2-carboxylic acid | 5-oxidanyl...)
Show SMILES OC(=O)c1cc2cc(O)ccc2[nH]1
Show InChI InChI=1S/C9H7NO3/c11-6-1-2-7-5(3-6)4-8(10-7)9(12)13/h1-4,10-11H,(H,12,13)
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n/an/a 1.77E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41964
PNG
(6-[(2-methoxyphenyl)-(4-morpholinyl)methyl]-1,3-be...)
Show SMILES COc1ccccc1C(N1CCOCC1)c1cc2OCOc2cc1O
Show InChI InChI=1S/C19H21NO5/c1-22-16-5-3-2-4-13(16)19(20-6-8-23-9-7-20)14-10-17-18(11-15(14)21)25-12-24-17/h2-5,10-11,19,21H,6-9,12H2,1H3
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n/an/a<2.50E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41969
PNG
(6-[(2-hydroxy-3-methoxy-phenyl)-pyrrolidino-methyl...)
Show SMILES COc1cccc(C(N2CCCC2)c2cc3OCOc3cc2O)c1O
Show InChI InChI=1S/C19H21NO5/c1-23-15-6-4-5-12(19(15)22)18(20-7-2-3-8-20)13-9-16-17(10-14(13)21)25-11-24-16/h4-6,9-10,18,21-22H,2-3,7-8,11H2,1H3
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n/an/a<2.50E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41978
PNG
(6-[(4-methoxyphenyl)-(1-piperidinyl)methyl]-1,3-be...)
Show SMILES COc1ccc(cc1)C(N1CCCCC1)c1cc2OCOc2cc1O
Show InChI InChI=1S/C20H23NO4/c1-23-15-7-5-14(6-8-15)20(21-9-3-2-4-10-21)16-11-18-19(12-17(16)22)25-13-24-18/h5-8,11-12,20,22H,2-4,9-10,13H2,1H3
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n/an/a<2.50E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41962
PNG
(2-[(Z)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-keto-cyc...)
Show SMILES Oc1ccc(cc1O)C(=C1CC(=O)C(=O)C=C1)c1ccccc1S(O)(=O)=O |w:8.18,c:16|
Show InChI InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-9,20,22H,10H2,(H,24,25,26)
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n/an/a 3.28E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41968
PNG
(6-[4-morpholinyl-(2,3,4-trimethoxyphenyl)methyl]-1...)
Show SMILES COc1ccc(C(N2CCOCC2)c2cc3OCOc3cc2O)c(OC)c1OC
Show InChI InChI=1S/C21H25NO7/c1-24-16-5-4-13(20(25-2)21(16)26-3)19(22-6-8-27-9-7-22)14-10-17-18(11-15(14)23)29-12-28-17/h4-5,10-11,19,23H,6-9,12H2,1-3H3
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n/an/a 3.97E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM50143424
PNG
(2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)benzoic acid | ...)
Show SMILES OC(=O)c1ccccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12 |(-6.39,-28.75,;-5.64,-30.09,;-6.42,-31.42,;-4.1,-30.1,;-4.09,-28.56,;-2.74,-27.79,;-1.41,-28.57,;-1.42,-30.11,;-2.76,-30.87,;-2.77,-32.41,;-1.43,-33.19,;-.1,-32.42,;1.23,-33.2,;1.22,-34.74,;2.54,-35.52,;-.12,-35.5,;-1.44,-34.73,;-2.78,-35.49,;-4.11,-34.72,;-5.43,-35.48,;-6.76,-34.72,;-8.09,-35.49,;-6.76,-33.18,;-5.43,-32.4,;-4.1,-33.18,)|
Show InChI InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)
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n/an/a 4.89E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41967
PNG
(6-[(2,3-dimethoxyphenyl)-(4-morpholinyl)methyl]-1,...)
Show SMILES COc1cccc(C(N2CCOCC2)c2cc3OCOc3cc2O)c1OC
Show InChI InChI=1S/C20H23NO6/c1-23-16-5-3-4-13(20(16)24-2)19(21-6-8-25-9-7-21)14-10-17-18(11-15(14)22)27-12-26-17/h3-5,10-11,19,22H,6-9,12H2,1-2H3
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n/an/a 6.43E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41988
PNG
(6-[(4-methoxyphenyl)-(4-morpholinyl)methyl]-1,3-be...)
Show SMILES COc1ccc(cc1)C(N1CCOCC1)c1cc2OCOc2cc1O
Show InChI InChI=1S/C19H21NO5/c1-22-14-4-2-13(3-5-14)19(20-6-8-23-9-7-20)15-10-17-18(11-16(15)21)25-12-24-17/h2-5,10-11,19,21H,6-9,12H2,1H3
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n/an/a 6.51E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41965
PNG
(6-[(2-hydroxyphenyl)-(4-morpholinyl)methyl]-1,3-be...)
Show SMILES Oc1ccccc1C(N1CCOCC1)c1cc2OCOc2cc1O
Show InChI InChI=1S/C18H19NO5/c20-14-4-2-1-3-12(14)18(19-5-7-22-8-6-19)13-9-16-17(10-15(13)21)24-11-23-16/h1-4,9-10,18,20-21H,5-8,11H2
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n/an/a 6.96E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41982
PNG
(6-[4-morpholinyl-(3,4,5-trimethoxyphenyl)methyl]-1...)
Show SMILES COc1cc(cc(OC)c1OC)C(N1CCOCC1)c1cc2OCOc2cc1O
Show InChI InChI=1S/C21H25NO7/c1-24-18-8-13(9-19(25-2)21(18)26-3)20(22-4-6-27-7-5-22)14-10-16-17(11-15(14)23)29-12-28-16/h8-11,20,23H,4-7,12H2,1-3H3
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n/an/a 9.66E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41981
PNG
(6-[(3-methoxy-4-oxidanyl-phenyl)-morpholin-4-yl-me...)
Show SMILES COc1cc(ccc1O)C(N1CCOCC1)c1cc2OCOc2cc1O
Show InChI InChI=1S/C19H21NO6/c1-23-16-8-12(2-3-14(16)21)19(20-4-6-24-7-5-20)13-9-17-18(10-15(13)22)26-11-25-17/h2-3,8-10,19,21-22H,4-7,11H2,1H3
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n/an/a 1.01E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41977
PNG
(6-[(4-chlorophenyl)-(4-morpholinyl)methyl]-1,3-ben...)
Show SMILES Oc1cc2OCOc2cc1C(N1CCOCC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClNO4/c19-13-3-1-12(2-4-13)18(20-5-7-22-8-6-20)14-9-16-17(10-15(14)21)24-11-23-16/h1-4,9-10,18,21H,5-8,11H2
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n/an/a 1.03E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41986
PNG
(6-[(3,4-dimethoxyphenyl)-(4-morpholinyl)methyl]-1,...)
Show SMILES COc1ccc(cc1OC)C(N1CCOCC1)c1cc2OCOc2cc1O
Show InChI InChI=1S/C20H23NO6/c1-23-16-4-3-13(9-17(16)24-2)20(21-5-7-25-8-6-21)14-10-18-19(11-15(14)22)27-12-26-18/h3-4,9-11,20,22H,5-8,12H2,1-2H3
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n/an/a 1.22E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41961
PNG
(4,5,6,7-tetrachloro-3',4',5',6'-tetrahydroxy-1-spi...)
Show SMILES Oc1ccc2c(Oc3c(O)c(O)ccc3C22OC(=O)c3c2c(Cl)c(Cl)c(Cl)c3Cl)c1O
Show InChI InChI=1S/C20H8Cl4O7/c21-11-9-10(12(22)14(24)13(11)23)20(31-19(9)29)5-1-3-7(25)15(27)17(5)30-18-6(20)2-4-8(26)16(18)28/h1-4,25-28H
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n/an/a 1.24E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41985
PNG
(6-[1-piperidinyl-(3,4,5-trimethoxyphenyl)methyl]-1...)
Show SMILES COc1cc(cc(OC)c1OC)C(N1CCCCC1)c1cc2OCOc2cc1O
Show InChI InChI=1S/C22H27NO6/c1-25-19-9-14(10-20(26-2)22(19)27-3)21(23-7-5-4-6-8-23)15-11-17-18(12-16(15)24)29-13-28-17/h9-12,21,24H,4-8,13H2,1-3H3
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n/an/a 1.25E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41975
PNG
(6-[1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl-(...)
Show SMILES Oc1cc2OCOc2cc1C(N1CCN(CC1)C(c1ccc2OCOc2c1)c1cc2OCOc2cc1O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H30N2O10/c37-23-13-31-29(43-17-45-31)11-21(23)33(19-1-3-25-27(9-19)41-15-39-25)35-5-7-36(8-6-35)34(20-2-4-26-28(10-20)42-16-40-26)22-12-30-32(14-24(22)38)46-18-44-30/h1-4,9-14,33-34,37-38H,5-8,15-18H2
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n/an/a 1.41E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41971
PNG
(6-[(4-methoxyphenyl)-(1-pyrrolidinyl)methyl]-1,3-b...)
Show SMILES COc1ccc(cc1)C(N1CCCC1)c1cc2OCOc2cc1O
Show InChI InChI=1S/C19H21NO4/c1-22-14-6-4-13(5-7-14)19(20-8-2-3-9-20)15-10-17-18(11-16(15)21)24-12-23-17/h4-7,10-11,19,21H,2-3,8-9,12H2,1H3
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n/an/a 1.46E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41963
PNG
(5-[(3-aminooxycarbonyl-4-hydroxy-phenyl)-(3-aminoo...)
Show SMILES [#7]-[#8]-[#6](=O)-[#6]-1=[#6]\[#6](-[#6]=[#6]-[#6]-1=O)=[#6](\c1ccc(-[#8])c(c1)-[#6](=O)-[#8]-[#7])-c1ccc(-[#8])c(c1)-[#6](=O)-[#8]-[#7] |c:7,t:4|
Show InChI InChI=1S/C22H17N3O9/c23-32-20(29)13-7-10(1-4-16(13)26)19(11-2-5-17(27)14(8-11)21(30)33-24)12-3-6-18(28)15(9-12)22(31)34-25/h1-9,26-27H,23-25H2
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n/an/a 2.25E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41972
PNG
(6-[(4-fluorophenyl)-(1-pyrrolidinyl)methyl]-1,3-be...)
Show SMILES Oc1cc2OCOc2cc1C(N1CCCC1)c1ccc(F)cc1
Show InChI InChI=1S/C18H18FNO3/c19-13-5-3-12(4-6-13)18(20-7-1-2-8-20)14-9-16-17(10-15(14)21)23-11-22-16/h3-6,9-10,18,21H,1-2,7-8,11H2
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n/an/a 2.33E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41964
PNG
(6-[(2-methoxyphenyl)-(4-morpholinyl)methyl]-1,3-be...)
Show SMILES COc1ccccc1C(N1CCOCC1)c1cc2OCOc2cc1O
Show InChI InChI=1S/C19H21NO5/c1-22-16-5-3-2-4-13(16)19(20-6-8-23-9-7-20)14-10-17-18(11-15(14)21)25-12-24-17/h2-5,10-11,19,21H,6-9,12H2,1H3
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n/an/a 3.53E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41976
PNG
(6-[(4-methoxyphenyl)-[4-[(4-methoxyphenyl)-(6-oxid...)
Show SMILES COc1ccc(cc1)C(N1CCN(CC1)C(c1ccc(OC)cc1)c1cc2OCOc2cc1O)c1cc2OCOc2cc1O
Show InChI InChI=1S/C34H34N2O8/c1-39-23-7-3-21(4-8-23)33(25-15-29-31(17-27(25)37)43-19-41-29)35-11-13-36(14-12-35)34(22-5-9-24(40-2)10-6-22)26-16-30-32(18-28(26)38)44-20-42-30/h3-10,15-18,33-34,37-38H,11-14,19-20H2,1-2H3
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n/an/a 3.61E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41990
PNG
(6-[4-morpholinyl-(2,4,6-trimethoxyphenyl)methyl]-1...)
Show SMILES COc1cc(OC)c(C(N2CCOCC2)c2cc3OCOc3cc2O)c(OC)c1
Show InChI InChI=1S/C21H25NO7/c1-24-13-8-18(25-2)20(19(9-13)26-3)21(22-4-6-27-7-5-22)14-10-16-17(11-15(14)23)29-12-28-16/h8-11,21,23H,4-7,12H2,1-3H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41984
PNG
(6-[1,3-benzodioxol-5-yl(1-piperidinyl)methyl]-1,3-...)
Show SMILES Oc1cc2OCOc2cc1C(N1CCCCC1)c1ccc2OCOc2c1
Show InChI InChI=1S/C20H21NO5/c22-15-10-19-18(25-12-26-19)9-14(15)20(21-6-2-1-3-7-21)13-4-5-16-17(8-13)24-11-23-16/h4-5,8-10,20,22H,1-3,6-7,11-12H2
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n/an/a>4.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41980
PNG
(6-[(3,4-dimethoxyphenyl)-(1-piperidinyl)methyl]-1,...)
Show SMILES COc1ccc(cc1OC)C(N1CCCCC1)c1cc2OCOc2cc1O
Show InChI InChI=1S/C21H25NO5/c1-24-17-7-6-14(10-18(17)25-2)21(22-8-4-3-5-9-22)15-11-19-20(12-16(15)23)27-13-26-19/h6-7,10-12,21,23H,3-5,8-9,13H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41974
PNG
(6-[(3-methoxy-2-oxidanyl-phenyl)-[4-[(3-methoxy-2-...)
Show SMILES COc1cccc(C(N2CCN(CC2)C(c2cccc(OC)c2O)c2cc3OCOc3cc2O)c2cc3OCOc3cc2O)c1O
Show InChI InChI=1S/C34H34N2O10/c1-41-25-7-3-5-19(33(25)39)31(21-13-27-29(15-23(21)37)45-17-43-27)35-9-11-36(12-10-35)32(20-6-4-8-26(42-2)34(20)40)22-14-28-30(16-24(22)38)46-18-44-28/h3-8,13-16,31-32,37-40H,9-12,17-18H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41979
PNG
(6-[[4-(dimethylamino)phenyl]-(4-morpholinyl)methyl...)
Show SMILES CN(C)c1ccc(cc1)C(N1CCOCC1)c1cc2OCOc2cc1O
Show InChI InChI=1S/C20H24N2O4/c1-21(2)15-5-3-14(4-6-15)20(22-7-9-24-10-8-22)16-11-18-19(12-17(16)23)26-13-25-18/h3-6,11-12,20,23H,7-10,13H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41970
PNG
(6-[1-pyrrolidinyl-(3,4,5-trimethoxyphenyl)methyl]-...)
Show SMILES COc1cc(cc(OC)c1OC)C(N1CCCC1)c1cc2OCOc2cc1O
Show InChI InChI=1S/C21H25NO6/c1-24-18-8-13(9-19(25-2)21(18)26-3)20(22-6-4-5-7-22)14-10-16-17(11-15(14)23)28-12-27-16/h8-11,20,23H,4-7,12H2,1-3H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41987
PNG
(6-[1,3-benzodioxol-5-yl(4-morpholinyl)methyl]-1,3-...)
Show SMILES Oc1cc2OCOc2cc1C(N1CCOCC1)c1ccc2OCOc2c1
Show InChI InChI=1S/C19H19NO6/c21-14-9-18-17(25-11-26-18)8-13(14)19(20-3-5-22-6-4-20)12-1-2-15-16(7-12)24-10-23-15/h1-2,7-9,19,21H,3-6,10-11H2
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n/an/a>4.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41989
PNG
(6-[(2,4-dimethoxyphenyl)-(4-morpholinyl)methyl]-1,...)
Show SMILES COc1ccc(C(N2CCOCC2)c2cc3OCOc3cc2O)c(OC)c1
Show InChI InChI=1S/C20H23NO6/c1-23-13-3-4-14(17(9-13)24-2)20(21-5-7-25-8-6-21)15-10-18-19(11-16(15)22)27-12-26-18/h3-4,9-11,20,22H,5-8,12H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41983
PNG
(6-[(2-hydroxy-3-methoxy-phenyl)-morpholino-methyl]...)
Show SMILES COc1cccc(C(N2CCOCC2)c2cc3OCOc3cc2O)c1O
Show InChI InChI=1S/C19H21NO6/c1-23-15-4-2-3-12(19(15)22)18(20-5-7-24-8-6-20)13-9-16-17(10-14(13)21)26-11-25-16/h2-4,9-10,18,21-22H,5-8,11H2,1H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41973
PNG
(6-[(2,4-dimethoxyphenyl)-(1-piperidinyl)methyl]-1,...)
Show SMILES COc1ccc(C(N2CCCCC2)c2cc3OCOc3cc2O)c(OC)c1
Show InChI InChI=1S/C21H25NO5/c1-24-14-6-7-15(18(10-14)25-2)21(22-8-4-3-5-9-22)16-11-19-20(12-17(16)23)27-13-26-19/h6-7,10-12,21,23H,3-5,8-9,13H2,1-2H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41959
PNG
(1-methyl-6,7-bis(oxidanyl)-1,2,3,4-tetrahydroisoqu...)
Show SMILES CC1NC(Cc2cc(O)c(O)cc12)C(O)=O
Show InChI InChI=1S/C11H13NO4/c1-5-7-4-10(14)9(13)3-6(7)2-8(12-5)11(15)16/h3-5,8,12-14H,2H2,1H3,(H,15,16)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41957
PNG
(3-(3,4-dihydroxyphenyl)propanoic acid | 3-(3,4-dih...)
Show SMILES OC(=O)CCc1ccc(O)c(O)c1
Show InChI InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
Mothers against decapentaplegic homolog 3


(Homo sapiens (Human))		BDBM41960
PNG
(2-(3,4,5-trihydroxy-6-keto-8a,9-dihydroxanthen-9-y...)
Show SMILES COC(=O)c1ccccc1C1C2C=CC(=O)C(=O)C2Oc2c(O)c(O)ccc12 |c:13|
Show InChI InChI=1S/C21H16O7/c1-27-21(26)11-5-3-2-4-10(11)16-12-6-8-14(22)17(24)19(12)28-20-13(16)7-9-15(23)18(20)25/h2-9,12,16,19,23,25H,1H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%