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PubMed code 23061376

Compile data set for download or QSAR
Found 63 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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50334366
PNG
(CHEMBL1643308 | N-(2-aminophenyl)-3-(4-(1-(2-morph...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)C(NCCN1CCOCC1)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C30H32F3N5O3/c31-30(32,33)23-10-12-24(13-11-23)36-29(40)28(35-15-16-38-17-19-41-20-18-38)22-8-5-21(6-9-22)7-14-27(39)37-26-4-2-1-3-25(26)34/h1-14,28,35H,15-20,34H2,(H,36,40)(H,37,39)/b14-7+
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n/an/a 60n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a 220n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a 230n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a 230n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a 250n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50399008
PNG
(CHEMBL2178223)
Show SMILES CC(C)(O)CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C30H33ClN4O3/c1-30(2,38)19-35-17-24(25(18-35)29(37)33-23-14-12-22(31)13-15-23)21-10-7-20(8-11-21)9-16-28(36)34-27-6-4-3-5-26(27)32/h3-16,24-25,38H,17-19,32H2,1-2H3,(H,33,37)(H,34,36)/b16-9+/t24-,25+/m1/s1
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n/an/a 700n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50399007
PNG
(CHEMBL2178221)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)[C@H]1CN(CCO)C[C@@H]1C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C28H29ClN4O3/c29-21-10-12-22(13-11-21)31-28(36)24-18-33(15-16-34)17-23(24)20-8-5-19(6-9-20)7-14-27(35)32-26-4-2-1-3-25(26)30/h1-14,23-24,34H,15-18,30H2,(H,31,36)(H,32,35)/b14-7+/t23-,24+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50399007
PNG
(CHEMBL2178221)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)[C@H]1CN(CCO)C[C@@H]1C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C28H29ClN4O3/c29-21-10-12-22(13-11-21)31-28(36)24-18-33(15-16-34)17-23(24)20-8-5-19(6-9-20)7-14-27(35)32-26-4-2-1-3-25(26)30/h1-14,23-24,34H,15-18,30H2,(H,31,36)(H,32,35)/b14-7+/t23-,24+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50399008
PNG
(CHEMBL2178223)
Show SMILES CC(C)(O)CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C30H33ClN4O3/c1-30(2,38)19-35-17-24(25(18-35)29(37)33-23-14-12-22(31)13-15-23)21-10-7-20(8-11-21)9-16-28(36)34-27-6-4-3-5-26(27)32/h3-16,24-25,38H,17-19,32H2,1-2H3,(H,33,37)(H,34,36)/b16-9+/t24-,25+/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50399007
PNG
(CHEMBL2178221)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)[C@H]1CN(CCO)C[C@@H]1C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C28H29ClN4O3/c29-21-10-12-22(13-11-21)31-28(36)24-18-33(15-16-34)17-23(24)20-8-5-19(6-9-20)7-14-27(35)32-26-4-2-1-3-25(26)30/h1-14,23-24,34H,15-18,30H2,(H,31,36)(H,32,35)/b14-7+/t23-,24+/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50399008
PNG
(CHEMBL2178223)
Show SMILES CC(C)(O)CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C30H33ClN4O3/c1-30(2,38)19-35-17-24(25(18-35)29(37)33-23-14-12-22(31)13-15-23)21-10-7-20(8-11-21)9-16-28(36)34-27-6-4-3-5-26(27)32/h3-16,24-25,38H,17-19,32H2,1-2H3,(H,33,37)(H,34,36)/b16-9+/t24-,25+/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by patch clamp method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a 5.30E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50399008
PNG
(CHEMBL2178223)
Show SMILES CC(C)(O)CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C30H33ClN4O3/c1-30(2,38)19-35-17-24(25(18-35)29(37)33-23-14-12-22(31)13-15-23)21-10-7-20(8-11-21)9-16-28(36)34-27-6-4-3-5-26(27)32/h3-16,24-25,38H,17-19,32H2,1-2H3,(H,33,37)(H,34,36)/b16-9+/t24-,25+/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by patch clamp method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50399008
PNG
(CHEMBL2178223)
Show SMILES CC(C)(O)CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C30H33ClN4O3/c1-30(2,38)19-35-17-24(25(18-35)29(37)33-23-14-12-22(31)13-15-23)21-10-7-20(8-11-21)9-16-28(36)34-27-6-4-3-5-26(27)32/h3-16,24-25,38H,17-19,32H2,1-2H3,(H,33,37)(H,34,36)/b16-9+/t24-,25+/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by patch clamp method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50399007
PNG
(CHEMBL2178221)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)[C@H]1CN(CCO)C[C@@H]1C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C28H29ClN4O3/c29-21-10-12-22(13-11-21)31-28(36)24-18-33(15-16-34)17-23(24)20-8-5-19(6-9-20)7-14-27(35)32-26-4-2-1-3-25(26)30/h1-14,23-24,34H,15-18,30H2,(H,31,36)(H,32,35)/b14-7+/t23-,24+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC9 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC11 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50399007
PNG
(CHEMBL2178221)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)[C@H]1CN(CCO)C[C@@H]1C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C28H29ClN4O3/c29-21-10-12-22(13-11-21)31-28(36)24-18-33(15-16-34)17-23(24)20-8-5-19(6-9-20)7-14-27(35)32-26-4-2-1-3-25(26)30/h1-14,23-24,34H,15-18,30H2,(H,31,36)(H,32,35)/b14-7+/t23-,24+/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by patch clamp method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC9 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC11 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50399007
PNG
(CHEMBL2178221)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)[C@H]1CN(CCO)C[C@@H]1C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C28H29ClN4O3/c29-21-10-12-22(13-11-21)31-28(36)24-18-33(15-16-34)17-23(24)20-8-5-19(6-9-20)7-14-27(35)32-26-4-2-1-3-25(26)30/h1-14,23-24,34H,15-18,30H2,(H,31,36)(H,32,35)/b14-7+/t23-,24+/m1/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a 2.90E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC11 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC7 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC7 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC7 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a 3.20E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a 3.60E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a 4.20E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a 4.30E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC9 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a 4.30E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50399006
PNG
(CHEMBL2177587)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1
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n/an/a 4.30E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50399004
PNG
(CHEMBL2177582)
Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1
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n/an/a 4.60E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50399005
PNG
(CHEMBL2177588)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m0/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS method


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%