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PubMed code 21080647

Compile data set for download or QSAR
Found 27 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))
BDBM50347385
PNG
(CHEMBL1801250)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc2cc(F)ccc2n1
Show InChI InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+
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n/an/a 3n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50347385
PNG
(CHEMBL1801250)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc2cc(F)ccc2n1
Show InChI InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+
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n/an/a 4n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50347384
PNG
(CHEMBL1801238)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc(Cl)cc1
Show InChI InChI=1S/C17H18ClN5O2/c18-12-3-1-10(2-4-12)5-19-15-13-8-23(9-14(13)15)17-20-6-11(7-21-17)16(24)22-25/h1-4,6-7,13-15,19,25H,5,8-9H2,(H,22,24)/t13-,14+,15+
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n/an/a 6n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50347385
PNG
(CHEMBL1801250)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc2cc(F)ccc2n1
Show InChI InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+
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n/an/a 7n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50347384
PNG
(CHEMBL1801238)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc(Cl)cc1
Show InChI InChI=1S/C17H18ClN5O2/c18-12-3-1-10(2-4-12)5-19-15-13-8-23(9-14(13)15)17-20-6-11(7-21-17)16(24)22-25/h1-4,6-7,13-15,19,25H,5,8-9H2,(H,22,24)/t13-,14+,15+
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n/an/a 10n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50347384
PNG
(CHEMBL1801238)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc(Cl)cc1
Show InChI InChI=1S/C17H18ClN5O2/c18-12-3-1-10(2-4-12)5-19-15-13-8-23(9-14(13)15)17-20-6-11(7-21-17)16(24)22-25/h1-4,6-7,13-15,19,25H,5,8-9H2,(H,22,24)/t13-,14+,15+
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n/an/a 14n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Histone deacetylase


(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 24n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase


(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 30n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Histone deacetylase 1


(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 30n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3/NCoR1


(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 150n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Histone deacetylase 1/3/5/8


(Homo sapiens (Human))
BDBM50347385
PNG
(CHEMBL1801250)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc2cc(F)ccc2n1
Show InChI InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+
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Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC5 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Histone deacetylase 1/3/5/8


(Homo sapiens (Human))
BDBM50347384
PNG
(CHEMBL1801238)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc(Cl)cc1
Show InChI InChI=1S/C17H18ClN5O2/c18-12-3-1-10(2-4-12)5-19-15-13-8-23(9-14(13)15)17-20-6-11(7-21-17)16(24)22-25/h1-4,6-7,13-15,19,25H,5,8-9H2,(H,22,24)/t13-,14+,15+
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n/an/a 500n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC5 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50347385
PNG
(CHEMBL1801250)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc2cc(F)ccc2n1
Show InChI InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+
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n/an/a 2.10E+3n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Histone deacetylase 1/3/5/8


(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 3.00E+3n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC5 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50347384
PNG
(CHEMBL1801238)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc(Cl)cc1
Show InChI InChI=1S/C17H18ClN5O2/c18-12-3-1-10(2-4-12)5-19-15-13-8-23(9-14(13)15)17-20-6-11(7-21-17)16(24)22-25/h1-4,6-7,13-15,19,25H,5,8-9H2,(H,22,24)/t13-,14+,15+
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n/an/a 3.30E+3n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50347387
PNG
(CHEMBL1801172)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H19N5O4S/c26-19(23-27)14-8-21-20(22-9-14)25-10-16-17(11-25)18(16)24-30(28,29)15-6-5-12-3-1-2-4-13(12)7-15/h1-9,16-18,24,27H,10-11H2,(H,23,26)/t16-,17+,18+
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n/an/a 1.00E+4n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50347387
PNG
(CHEMBL1801172)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H19N5O4S/c26-19(23-27)14-8-21-20(22-9-14)25-10-16-17(11-25)18(16)24-30(28,29)15-6-5-12-3-1-2-4-13(12)7-15/h1-9,16-18,24,27H,10-11H2,(H,23,26)/t16-,17+,18+
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n/an/a 1.00E+4n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50347387
PNG
(CHEMBL1801172)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H19N5O4S/c26-19(23-27)14-8-21-20(22-9-14)25-10-16-17(11-25)18(16)24-30(28,29)15-6-5-12-3-1-2-4-13(12)7-15/h1-9,16-18,24,27H,10-11H2,(H,23,26)/t16-,17+,18+
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n/an/a 1.00E+4n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50347385
PNG
(CHEMBL1801250)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc2cc(F)ccc2n1
Show InChI InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+
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n/an/a 1.00E+4n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50347384
PNG
(CHEMBL1801238)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc(Cl)cc1
Show InChI InChI=1S/C17H18ClN5O2/c18-12-3-1-10(2-4-12)5-19-15-13-8-23(9-14(13)15)17-20-6-11(7-21-17)16(24)22-25/h1-4,6-7,13-15,19,25H,5,8-9H2,(H,22,24)/t13-,14+,15+
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n/an/a 1.00E+4n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50347384
PNG
(CHEMBL1801238)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc(Cl)cc1
Show InChI InChI=1S/C17H18ClN5O2/c18-12-3-1-10(2-4-12)5-19-15-13-8-23(9-14(13)15)17-20-6-11(7-21-17)16(24)22-25/h1-4,6-7,13-15,19,25H,5,8-9H2,(H,22,24)/t13-,14+,15+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50347386
PNG
(CHEMBL1801233)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc2ccccc2c1
Show InChI InChI=1S/C21H21N5O2/c27-20(25-28)16-9-23-21(24-10-16)26-11-17-18(12-26)19(17)22-8-13-5-6-14-3-1-2-4-15(14)7-13/h1-7,9-10,17-19,22,28H,8,11-12H2,(H,25,27)/t17-,18+,19+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50347384
PNG
(CHEMBL1801238)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc(Cl)cc1
Show InChI InChI=1S/C17H18ClN5O2/c18-12-3-1-10(2-4-12)5-19-15-13-8-23(9-14(13)15)17-20-6-11(7-21-17)16(24)22-25/h1-4,6-7,13-15,19,25H,5,8-9H2,(H,22,24)/t13-,14+,15+
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n/an/a 5.00E+4n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50347386
PNG
(CHEMBL1801233)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc2ccccc2c1
Show InChI InChI=1S/C21H21N5O2/c27-20(25-28)16-9-23-21(24-10-16)26-11-17-18(12-26)19(17)22-8-13-5-6-14-3-1-2-4-15(14)7-13/h1-7,9-10,17-19,22,28H,8,11-12H2,(H,25,27)/t17-,18+,19+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50347386
PNG
(CHEMBL1801233)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc2ccccc2c1
Show InChI InChI=1S/C21H21N5O2/c27-20(25-28)16-9-23-21(24-10-16)26-11-17-18(12-26)19(17)22-8-13-5-6-14-3-1-2-4-15(14)7-13/h1-7,9-10,17-19,22,28H,8,11-12H2,(H,25,27)/t17-,18+,19+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50347385
PNG
(CHEMBL1801250)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc2cc(F)ccc2n1
Show InChI InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+
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Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50347385
PNG
(CHEMBL1801250)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc2cc(F)ccc2n1
Show InChI InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%