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Compile Data Set for Download or QSAR

Found 630 hits with Last Name = 'massa' and Initial = 's'   
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
Monoamine oxidase


(Bos taurus)
BDBM50110715
PNG
(5-Methoxymethyl-3-[4-(4,4,4-trifluoro-3-hydroxy-bu...)
Show SMILES COC[C@@H]1CN(C(=O)O1)c1ccc(OCC[C@H](O)C(F)(F)F)cc1
Show InChI InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110719
PNG
(5-Methoxymethyl-3-pyrrol-1-yl-oxazolidin-2-one | C...)
Show SMILES COC[C@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C9H12N2O3/c1-13-7-8-6-11(9(12)14-8)10-4-2-3-5-10/h2-5,8H,6-7H2,1H3/t8-/m1/s1
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4.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110714
PNG
(5-Hydroxymethyl-3-pyrrol-1-yl-oxazolidin-2-one | C...)
Show SMILES OC[C@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C8H10N2O3/c11-6-7-5-10(8(12)13-7)9-3-1-2-4-9/h1-4,7,11H,5-6H2/t7-/m1/s1
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90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110717
PNG
(5-Azidomethyl-3-pyrrol-1-yl-oxazolidin-2-one | CHE...)
Show SMILES [N-]=[N+]=NC[C@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C8H9N5O2/c9-11-10-5-7-6-13(8(14)15-7)12-3-1-2-4-12/h1-4,7H,5-6H2/t7-/m0/s1
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200n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110715
PNG
(5-Methoxymethyl-3-[4-(4,4,4-trifluoro-3-hydroxy-bu...)
Show SMILES COC[C@@H]1CN(C(=O)O1)c1ccc(OCC[C@H](O)C(F)(F)F)cc1
Show InChI InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m0/s1
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220n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50370193
PNG
(CHEMBL1794849)
Show SMILES OC[C@H]1CN(C(=O)O1)n1cccc1 |r|
Show InChI InChI=1S/C8H10N2O3/c11-6-7-5-10(8(12)13-7)9-3-1-2-4-9/h1-4,7,11H,5-6H2/t7-/m1/s1
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270n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110725
PNG
(5-(hydroxymethyl)-3-(3-methylphenyl)-oxazolidin-2-...)
Show SMILES Cc1cccc(c1)N1CC(CO)OC1=O
Show InChI InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3
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380n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110723
PNG
(5-Methoxymethyl-3-pyrrol-1-yl-oxazolidin-2-one | C...)
Show SMILES COC[C@@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C9H12N2O3/c1-13-7-8-6-11(9(12)14-8)10-4-2-3-5-10/h2-5,8H,6-7H2,1H3/t8-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110724
PNG
(5-Aminomethyl-3-pyrrol-1-yl-oxazolidin-2-one | CHE...)
Show SMILES NC[C@@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C8H11N3O2/c9-5-7-6-11(8(12)13-7)10-3-1-2-4-10/h1-4,7H,5-6,9H2/t7-/m1/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110716
PNG
(5-Hydroxymethyl-3-pyrrol-1-yl-oxazolidin-2-one | C...)
Show SMILES OC[C@@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C8H10N2O3/c11-6-7-5-10(8(12)13-7)9-3-1-2-4-9/h1-4,7,11H,5-6H2/t7-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110716
PNG
(5-Hydroxymethyl-3-pyrrol-1-yl-oxazolidin-2-one | C...)
Show SMILES OC[C@@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C8H10N2O3/c11-6-7-5-10(8(12)13-7)9-3-1-2-4-9/h1-4,7,11H,5-6H2/t7-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50370193
PNG
(CHEMBL1794849)
Show SMILES OC[C@H]1CN(C(=O)O1)n1cccc1 |r|
Show InChI InChI=1S/C8H10N2O3/c11-6-7-5-10(8(12)13-7)9-3-1-2-4-9/h1-4,7,11H,5-6H2/t7-/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110720
PNG
(5-Azidomethyl-3-pyrrol-1-yl-oxazolidin-2-one | CHE...)
Show SMILES [N-]=[N+]=NC[C@@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C8H9N5O2/c9-11-10-5-7-6-13(8(14)15-7)12-3-1-2-4-12/h1-4,7H,5-6H2/t7-/m1/s1
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2.50E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110721
PNG
(5-Aminomethyl-3-pyrrol-1-yl-oxazolidin-2-one | CHE...)
Show SMILES NC[C@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C8H11N3O2/c9-5-7-6-11(8(12)13-7)10-3-1-2-4-10/h1-4,7H,5-6,9H2/t7-/m0/s1
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4.40E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110714
PNG
(5-Hydroxymethyl-3-pyrrol-1-yl-oxazolidin-2-one | C...)
Show SMILES OC[C@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C8H10N2O3/c11-6-7-5-10(8(12)13-7)9-3-1-2-4-9/h1-4,7,11H,5-6H2/t7-/m1/s1
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9.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110725
PNG
(5-(hydroxymethyl)-3-(3-methylphenyl)-oxazolidin-2-...)
Show SMILES Cc1cccc(c1)N1CC(CO)OC1=O
Show InChI InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3
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1.50E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110723
PNG
(5-Methoxymethyl-3-pyrrol-1-yl-oxazolidin-2-one | C...)
Show SMILES COC[C@@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C9H12N2O3/c1-13-7-8-6-11(9(12)14-8)10-4-2-3-5-10/h2-5,8H,6-7H2,1H3/t8-/m0/s1
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2.30E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110720
PNG
(5-Azidomethyl-3-pyrrol-1-yl-oxazolidin-2-one | CHE...)
Show SMILES [N-]=[N+]=NC[C@@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C8H9N5O2/c9-11-10-5-7-6-13(8(14)15-7)12-3-1-2-4-12/h1-4,7H,5-6H2/t7-/m1/s1
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2.40E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110724
PNG
(5-Aminomethyl-3-pyrrol-1-yl-oxazolidin-2-one | CHE...)
Show SMILES NC[C@@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C8H11N3O2/c9-5-7-6-11(8(12)13-7)10-3-1-2-4-10/h1-4,7H,5-6,9H2/t7-/m1/s1
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3.40E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110718
PNG
(5-Dimethylaminomethyl-3-pyrrol-1-yl-oxazolidin-2-o...)
Show SMILES CN(C)C[C@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C10H15N3O2/c1-11(2)7-9-8-13(10(14)15-9)12-5-3-4-6-12/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
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4.00E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110719
PNG
(5-Methoxymethyl-3-pyrrol-1-yl-oxazolidin-2-one | C...)
Show SMILES COC[C@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C9H12N2O3/c1-13-7-8-6-11(9(12)14-8)10-4-2-3-5-10/h2-5,8H,6-7H2,1H3/t8-/m1/s1
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5.00E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110721
PNG
(5-Aminomethyl-3-pyrrol-1-yl-oxazolidin-2-one | CHE...)
Show SMILES NC[C@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C8H11N3O2/c9-5-7-6-11(8(12)13-7)10-3-1-2-4-10/h1-4,7H,5-6,9H2/t7-/m0/s1
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5.30E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110718
PNG
(5-Dimethylaminomethyl-3-pyrrol-1-yl-oxazolidin-2-o...)
Show SMILES CN(C)C[C@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C10H15N3O2/c1-11(2)7-9-8-13(10(14)15-9)12-5-3-4-6-12/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
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1.40E+5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50110717
PNG
(5-Azidomethyl-3-pyrrol-1-yl-oxazolidin-2-one | CHE...)
Show SMILES [N-]=[N+]=NC[C@H]1CN(C(=O)O1)n1cccc1
Show InChI InChI=1S/C8H9N5O2/c9-11-10-5-7-6-13(8(14)15-7)12-3-1-2-4-12/h1-4,7H,5-6H2/t7-/m0/s1
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2.00E+5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone


J Med Chem 45: 1180-3 (2002)


BindingDB Entry DOI: 10.7270/Q28W3F11
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50002747
PNG
(CHEMBL217546)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-6-4-10(5-7-11)12-9-14(21)18-15(17-12)23-8-2-1-3-13(20)19-22/h4-7,9,22H,1-3,8H2,(H,19,20)(H,17,18,21)
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n/an/a 0.00100n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD1-A (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50002746
PNG
(CHEMBL217545)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-5-3-4-10(8-11)12-9-14(21)18-15(17-12)23-7-2-1-6-13(20)19-22/h3-5,8-9,22H,1-2,6-7H2,(H,19,20)(H,17,18,21)
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n/an/a 0.00200n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD1-A (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase HD1B


(Zea mays)
BDBM50002747
PNG
(CHEMBL217546)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-6-4-10(5-7-11)12-9-14(21)18-15(17-12)23-8-2-1-3-13(20)19-22/h4-7,9,22H,1-3,8H2,(H,19,20)(H,17,18,21)
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n/an/a 0.00400n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD1-B (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase HD1B


(Zea mays)
BDBM50002746
PNG
(CHEMBL217545)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-5-3-4-10(8-11)12-9-14(21)18-15(17-12)23-7-2-1-6-13(20)19-22/h3-5,8-9,22H,1-2,6-7H2,(H,19,20)(H,17,18,21)
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n/an/a 0.00400n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD1-B (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase HD2


(Zea mays)
BDBM50002746
PNG
(CHEMBL217545)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-5-3-4-10(8-11)12-9-14(21)18-15(17-12)23-7-2-1-6-13(20)19-22/h3-5,8-9,22H,1-2,6-7H2,(H,19,20)(H,17,18,21)
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n/an/a 0.00600n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD2 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase HD2


(Zea mays)
BDBM50002747
PNG
(CHEMBL217546)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-6-4-10(5-7-11)12-9-14(21)18-15(17-12)23-8-2-1-3-13(20)19-22/h4-7,9,22H,1-3,8H2,(H,19,20)(H,17,18,21)
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n/an/a 0.00600n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD2 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase HD1B


(Zea mays)
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 0.00700n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD1-B (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase HD2


(Zea mays)
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 0.0130n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD2 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Mus musculus (Mouse))
BDBM50002746
PNG
(CHEMBL217545)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-5-3-4-10(8-11)12-9-14(21)18-15(17-12)23-7-2-1-6-13(20)19-22/h3-5,8-9,22H,1-2,6-7H2,(H,19,20)(H,17,18,21)
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n/an/a 0.0130n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC1 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Mus musculus (Mouse))
BDBM50002747
PNG
(CHEMBL217546)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-6-4-10(5-7-11)12-9-14(21)18-15(17-12)23-8-2-1-3-13(20)19-22/h4-7,9,22H,1-3,8H2,(H,19,20)(H,17,18,21)
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n/an/a 0.0180n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC1 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Mus musculus (Mouse))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 0.0300n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC1 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 0.0470n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD1-A (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50134803
PNG
(5,8-Dimethyl-11-(6-oxiranyl-6-oxo-hexyl)-decahydro...)
Show SMILES C[C@@H]1NC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
Show InChI InChI=1S/C21H32N4O6/c1-12-18(27)23-13(2)21(30)25-10-6-8-15(25)20(29)24-14(19(28)22-12)7-4-3-5-9-16(26)17-11-31-17/h12-15,17H,3-11H2,1-2H3,(H,22,28)(H,23,27)(H,24,29)/t12-,13-,14-,15+,17?/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Universit£ degli Studi di Roma"La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of Histone deacetylase 4 in mammalian cells.


J Med Chem 46: 4826-9 (2003)


Article DOI: 10.1021/jm034167p
BindingDB Entry DOI: 10.7270/Q28C9X0G
More data for this
Ligand-Target Pair
Histone deacetylase HD1B


(Zea mays)
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 0.400n/an/an/an/an/an/a



Università degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize histone deacetylase 1B


Eur J Med Chem 43: 621-32 (2008)


Article DOI: 10.1016/j.ejmech.2007.05.004
BindingDB Entry DOI: 10.7270/Q28K78V4
More data for this
Ligand-Target Pair
Histone deacetylase HD1B


(Zea mays)
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 0.400n/an/an/an/an/an/a



Università degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD1B


J Med Chem 49: 6046-56 (2006)


Article DOI: 10.1021/jm0605536
BindingDB Entry DOI: 10.7270/Q2Z31Z9B
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Mus musculus (Mouse))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 1.80n/an/an/an/an/an/a



Università degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC1


J Med Chem 49: 6046-56 (2006)


Article DOI: 10.1021/jm0605536
BindingDB Entry DOI: 10.7270/Q2Z31Z9B
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Mus musculus (Mouse))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 2n/an/an/an/an/an/a



Università degli Studi di Roma "La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC1


J Med Chem 47: 1351-9 (2004)


Article DOI: 10.1021/jm031036f
BindingDB Entry DOI: 10.7270/Q2X63MCK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Mus musculus (Mouse))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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Università degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
In vitro for anti-HDAC1 (Histone deacetylase 1) activity in mouse A20 cells


J Med Chem 45: 1778-84 (2002)


BindingDB Entry DOI: 10.7270/Q2C53K55
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50134799
PNG
(6-((5S,8S,11S,13aR)-5,8-Dimethyl-4,7,10,13-tetraox...)
Show SMILES C[C@@H]1NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
Show InChI InChI=1S/C19H31N5O6/c1-11-16(26)21-12(2)19(29)24-10-6-8-14(24)18(28)22-13(17(27)20-11)7-4-3-5-9-15(25)23-30/h11-14,30H,3-10H2,1-2H3,(H,20,27)(H,21,26)(H,22,28)(H,23,25)/t11-,12-,13-,14+/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Universit£ degli Studi di Roma"La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of Histone deacetylase 4 in mammalian cells.


J Med Chem 46: 4826-9 (2003)


Article DOI: 10.1021/jm034167p
BindingDB Entry DOI: 10.7270/Q28C9X0G
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2325
PNG
(2-(cyclopentylsulfanyl)-6-[1-(2,6-difluorophenyl)e...)
Show SMILES CC(c1nc(SC2CCCC2)[nH]c(=O)c1C)c1c(F)cccc1F
Show InChI InChI=1S/C18H20F2N2OS/c1-10(15-13(19)8-5-9-14(15)20)16-11(2)17(23)22-18(21-16)24-12-6-3-4-7-12/h5,8-10,12H,3-4,6-7H2,1-2H3,(H,21,22,23)
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n/an/a 5n/an/an/an/an/an/a



Universit£ degli Studi di Roma"La Sapienza"

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the HIV-1 reverse transcriptase activity


J Med Chem 47: 928-34 (2004)


Article DOI: 10.1021/jm0309856
BindingDB Entry DOI: 10.7270/Q27082MQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2325
PNG
(2-(cyclopentylsulfanyl)-6-[1-(2,6-difluorophenyl)e...)
Show SMILES CC(c1nc(SC2CCCC2)[nH]c(=O)c1C)c1c(F)cccc1F
Show InChI InChI=1S/C18H20F2N2OS/c1-10(15-13(19)8-5-9-14(15)20)16-11(2)17(23)22-18(21-16)24-12-6-3-4-7-12/h5,8-10,12H,3-4,6-7H2,1-2H3,(H,21,22,23)
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n/an/a 5n/an/an/an/a7.837



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 2544-54 (2001)


BindingDB Entry DOI: 10.7270/Q2CN724V
More data for this
Ligand-Target Pair
Histone deacetylase HD2


(Zea mays)
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 7n/an/an/an/an/an/a



Università degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
In vitro for anti-HD2 (Histone deacetylase 2) activity in maize


J Med Chem 45: 1778-84 (2002)


BindingDB Entry DOI: 10.7270/Q2C53K55
More data for this
Ligand-Target Pair
Histone deacetylase HD2


(Zea mays)
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 7n/an/an/an/an/an/a



Università degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD2


J Med Chem 49: 6046-56 (2006)


Article DOI: 10.1021/jm0605536
BindingDB Entry DOI: 10.7270/Q2Z31Z9B
More data for this
Ligand-Target Pair
Histone deacetylase HD2


(Zea mays)
BDBM50173884
PNG
((1R,3S,5S,8R)-8-HYDROXY-2-OXABICYCLO[3.3.1]NON-6-E...)
Show SMILES O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O |c:2,TLB:0:1:7.8.9:5|
Show InChI InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Università degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibitory concentration against Histone deacetylase 2 in maize


Bioorg Med Chem Lett 15: 4656-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.081
BindingDB Entry DOI: 10.7270/Q29886JV
More data for this
Ligand-Target Pair
Histone deacetylase HD2


(Zea mays)
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 7n/an/an/an/an/an/a



Universit£ degli Studi di Roma"La Sapienza"

Curated by ChEMBL


Assay Description
Inhibitory concentration against maize histone deacetylase 2


J Med Chem 48: 3344-53 (2005)


Article DOI: 10.1021/jm049002a
BindingDB Entry DOI: 10.7270/Q2222VKN
More data for this
Ligand-Target Pair
Histone deacetylase HD2


(Zea mays)
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 7.10n/an/an/an/an/an/a



Università degli Studi di Roma "La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of maize Histone deacetylase 2


J Med Chem 47: 1351-9 (2004)


Article DOI: 10.1021/jm031036f
BindingDB Entry DOI: 10.7270/Q2X63MCK
More data for this
Ligand-Target Pair
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