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PubMed code 29596745

Compile data set for download or QSAR
Found 13 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
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 310n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase A2B2 using relaxed pNO1 as substrate

J Med Chem 61: 3565-3581 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01892
BindingDB Entry DOI: 10.7270/Q2765HX2
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM50452872
PNG
(CHEMBL4210894)
Show SMILES N[C@H]1CCN(C1)c1cc2n(C3CC3)c(=O)c3nccn3c2cc1F |r|
Show InChI InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1
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n/an/a 1.19E+3n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase A2B2 using relaxed pNO1 as substrate

J Med Chem 61: 3565-3581 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01892
BindingDB Entry DOI: 10.7270/Q2765HX2
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM50452870
PNG
(CHEMBL4203118)
Show SMILES Fc1cc2c(cc1-c1ccncc1)n(C1CC1)c(=O)c1nccn21
Show InChI InChI=1S/C18H13FN4O/c19-14-10-15-16(9-13(14)11-3-5-20-6-4-11)23(12-1-2-12)18(24)17-21-7-8-22(15)17/h3-10,12H,1-2H2
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n/an/a 2.50E+3n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase A2B2 using relaxed pNO1 as substrate

J Med Chem 61: 3565-3581 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01892
BindingDB Entry DOI: 10.7270/Q2765HX2
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM50452869
PNG
(CHEMBL4206009)
Show SMILES Cn1cc(-c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)n2ccnc2c1=O
Show InChI InChI=1S/C21H17ClN4O2/c1-25-13-18(26-11-10-23-20(26)21(25)28)15-4-8-17(9-5-15)24-19(27)12-14-2-6-16(22)7-3-14/h2-11,13H,12H2,1H3,(H,24,27)
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n/an/a 6.35E+3n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase A2B2 using relaxed pNO1 as substrate

J Med Chem 61: 3565-3581 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01892
BindingDB Entry DOI: 10.7270/Q2765HX2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50452870
PNG
(CHEMBL4203118)
Show SMILES Fc1cc2c(cc1-c1ccncc1)n(C1CC1)c(=O)c1nccn21
Show InChI InChI=1S/C18H13FN4O/c19-14-10-15-16(9-13(14)11-3-5-20-6-4-11)23(12-1-2-12)18(24)17-21-7-8-22(15)17/h3-10,12H,1-2H2
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n/an/a 1.30E+4n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4-mediated testosterone metabolism in human liver microsomes

J Med Chem 61: 3565-3581 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01892
BindingDB Entry DOI: 10.7270/Q2765HX2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50452870
PNG
(CHEMBL4203118)
Show SMILES Fc1cc2c(cc1-c1ccncc1)n(C1CC1)c(=O)c1nccn21
Show InChI InChI=1S/C18H13FN4O/c19-14-10-15-16(9-13(14)11-3-5-20-6-4-11)23(12-1-2-12)18(24)17-21-7-8-22(15)17/h3-10,12H,1-2H2
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n/an/a 1.50E+4n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4-mediated midazolam metabolism in human liver microsomes

J Med Chem 61: 3565-3581 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01892
BindingDB Entry DOI: 10.7270/Q2765HX2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50452870
PNG
(CHEMBL4203118)
Show SMILES Fc1cc2c(cc1-c1ccncc1)n(C1CC1)c(=O)c1nccn21
Show InChI InChI=1S/C18H13FN4O/c19-14-10-15-16(9-13(14)11-3-5-20-6-4-11)23(12-1-2-12)18(24)17-21-7-8-22(15)17/h3-10,12H,1-2H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


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

J Med Chem 61: 3565-3581 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01892
BindingDB Entry DOI: 10.7270/Q2765HX2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50452871
PNG
(CHEMBL4218256)
Show SMILES N[C@H]1CCN(C1)c1cc2n(C3CC3)c(=O)c3ncnn3c2cc1F |r|
Show InChI InChI=1S/C16H17FN6O/c17-11-5-14-13(6-12(11)21-4-3-9(18)7-21)22(10-1-2-10)16(24)15-19-8-20-23(14)15/h5-6,8-10H,1-4,7,18H2/t9-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4-mediated testosterone metabolism in human liver microsomes

J Med Chem 61: 3565-3581 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01892
BindingDB Entry DOI: 10.7270/Q2765HX2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50452872
PNG
(CHEMBL4210894)
Show SMILES N[C@H]1CCN(C1)c1cc2n(C3CC3)c(=O)c3nccn3c2cc1F |r|
Show InChI InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


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

J Med Chem 61: 3565-3581 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01892
BindingDB Entry DOI: 10.7270/Q2765HX2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50452871
PNG
(CHEMBL4218256)
Show SMILES N[C@H]1CCN(C1)c1cc2n(C3CC3)c(=O)c3ncnn3c2cc1F |r|
Show InChI InChI=1S/C16H17FN6O/c17-11-5-14-13(6-12(11)21-4-3-9(18)7-21)22(10-1-2-10)16(24)15-19-8-20-23(14)15/h5-6,8-10H,1-4,7,18H2/t9-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4-mediated midazolam metabolism in human liver microsomes

J Med Chem 61: 3565-3581 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01892
BindingDB Entry DOI: 10.7270/Q2765HX2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50452871
PNG
(CHEMBL4218256)
Show SMILES N[C@H]1CCN(C1)c1cc2n(C3CC3)c(=O)c3ncnn3c2cc1F |r|
Show InChI InChI=1S/C16H17FN6O/c17-11-5-14-13(6-12(11)21-4-3-9(18)7-21)22(10-1-2-10)16(24)15-19-8-20-23(14)15/h5-6,8-10H,1-4,7,18H2/t9-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


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

J Med Chem 61: 3565-3581 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01892
BindingDB Entry DOI: 10.7270/Q2765HX2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50452872
PNG
(CHEMBL4210894)
Show SMILES N[C@H]1CCN(C1)c1cc2n(C3CC3)c(=O)c3nccn3c2cc1F |r|
Show InChI InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4-mediated testosterone metabolism in human liver microsomes

J Med Chem 61: 3565-3581 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01892
BindingDB Entry DOI: 10.7270/Q2765HX2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50452872
PNG
(CHEMBL4210894)
Show SMILES N[C@H]1CCN(C1)c1cc2n(C3CC3)c(=O)c3nccn3c2cc1F |r|
Show InChI InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4-mediated midazolam metabolism in human liver microsomes

J Med Chem 61: 3565-3581 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01892
BindingDB Entry DOI: 10.7270/Q2765HX2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%