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PubMed code 28633899

Compile data set for download or QSAR
Found 8 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 polymerase alpha catalytic subunit


(Homo sapiens (Human))		BDBM50268397
PNG
(CHEMBL4067852)
Show SMILES [H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(=O)(=O)C1(C)CC1)-c1ccc(F)cc21)C(=O)N1C2CCC1CN(C)C2 |r,TLB:37:39:47.45.44:41.42,THB:46:45:39:41.42|
Show InChI InChI=1S/C37H43FN4O4S/c1-36(14-15-36)47(45,46)39-34(43)23-8-12-28-31(16-23)41-21-37(35(44)42-25-10-11-26(42)20-40(2)19-25)18-30(37)29-17-24(38)9-13-27(29)33(41)32(28)22-6-4-3-5-7-22/h8-9,12-13,16-17,22,25-26,30H,3-7,10-11,14-15,18-21H2,1-2H3,(H,39,43)/t25?,26?,30-,37-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Department of Discovery Chemistry and Molecular Technologies, Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492, United States. Electronic address: zhizhenZheng

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase alpha

Bioorg Med Chem Lett 27: 3294-3300 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.024
BindingDB Entry DOI: 10.7270/Q20004KW
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))		BDBM50268397
PNG
(CHEMBL4067852)
Show SMILES [H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(=O)(=O)C1(C)CC1)-c1ccc(F)cc21)C(=O)N1C2CCC1CN(C)C2 |r,TLB:37:39:47.45.44:41.42,THB:46:45:39:41.42|
Show InChI InChI=1S/C37H43FN4O4S/c1-36(14-15-36)47(45,46)39-34(43)23-8-12-28-31(16-23)41-21-37(35(44)42-25-10-11-26(42)20-40(2)19-25)18-30(37)29-17-24(38)9-13-27(29)33(41)32(28)22-6-4-3-5-7-22/h8-9,12-13,16-17,22,25-26,30H,3-7,10-11,14-15,18-21H2,1-2H3,(H,39,43)/t25?,26?,30-,37-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Department of Discovery Chemistry and Molecular Technologies, Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492, United States. Electronic address: zhizhenZheng

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase beta

Bioorg Med Chem Lett 27: 3294-3300 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.024
BindingDB Entry DOI: 10.7270/Q20004KW
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50268401
PNG
(CHEMBL4105584)
Show SMILES [H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(=O)(=O)N(C)C)-c1ccc(OC)cc21)C(=O)N1[C@@]2([H])CC[C@]1([H])CN(C)C2 |r,TLB:37:39:46.47.49:43.42,THB:48:47:39:43.42|
Show InChI InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24-,25+,30-,36-/m0/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Department of Discovery Chemistry and Molecular Technologies, Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492, United States. Electronic address: zhizhenZheng

Curated by ChEMBL


Assay Description
Activation of PXR in human hepatocytes assessed as induction of CYP450 expression

Bioorg Med Chem Lett 27: 3294-3300 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.024
BindingDB Entry DOI: 10.7270/Q20004KW
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50268398
PNG
(CHEMBL4061940)
Show SMILES [H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(=O)(=O)C(C)(C)C)-c1ccc(F)cc21)C(=O)N1C2CCC1CN(C)C2 |r,TLB:37:39:47.45.44:41.42,THB:46:45:39:41.42|
Show InChI InChI=1S/C37H45FN4O4S/c1-36(2,3)47(45,46)39-34(43)23-10-14-28-31(16-23)41-21-37(35(44)42-25-12-13-26(42)20-40(4)19-25)18-30(37)29-17-24(38)11-15-27(29)33(41)32(28)22-8-6-5-7-9-22/h10-11,14-17,22,25-26,30H,5-9,12-13,18-21H2,1-4H3,(H,39,43)/t25?,26?,30-,37-/m0/s1
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n/an/an/an/a 1.67E+4n/an/an/an/a



Department of Discovery Chemistry and Molecular Technologies, Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492, United States. Electronic address: zhizhenZheng

Curated by ChEMBL


Assay Description
Activation of PXR in human hepatocytes assessed as induction of CYP450 expression

Bioorg Med Chem Lett 27: 3294-3300 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.024
BindingDB Entry DOI: 10.7270/Q20004KW
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50268397
PNG
(CHEMBL4067852)
Show SMILES [H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(=O)(=O)C1(C)CC1)-c1ccc(F)cc21)C(=O)N1C2CCC1CN(C)C2 |r,TLB:37:39:47.45.44:41.42,THB:46:45:39:41.42|
Show InChI InChI=1S/C37H43FN4O4S/c1-36(14-15-36)47(45,46)39-34(43)23-8-12-28-31(16-23)41-21-37(35(44)42-25-10-11-26(42)20-40(2)19-25)18-30(37)29-17-24(38)9-13-27(29)33(41)32(28)22-6-4-3-5-7-22/h8-9,12-13,16-17,22,25-26,30H,3-7,10-11,14-15,18-21H2,1-2H3,(H,39,43)/t25?,26?,30-,37-/m0/s1
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n/an/an/an/a 1.67E+4n/an/an/an/a



Department of Discovery Chemistry and Molecular Technologies, Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492, United States. Electronic address: zhizhenZheng

Curated by ChEMBL


Assay Description
Activation of PXR in human hepatocytes assessed as induction of CYP450 expression

Bioorg Med Chem Lett 27: 3294-3300 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.024
BindingDB Entry DOI: 10.7270/Q20004KW
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50142901
PNG
(CHEMBL3758288)
Show SMILES [H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(=O)(=O)C(C)C)-c1ccc(OC)cc21)C(=O)N1C2CCC1CN(C)C2 |r|
Show InChI InChI=1S/C37H46N4O5S/c1-22(2)47(44,45)38-35(42)24-10-14-29-32(16-24)40-21-37(36(43)41-25-11-12-26(41)20-39(3)19-25)18-31(37)30-17-27(46-4)13-15-28(30)34(40)33(29)23-8-6-5-7-9-23/h10,13-17,22-23,25-26,31H,5-9,11-12,18-21H2,1-4H3,(H,38,42)/t25?,26?,31-,37-/m0/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Department of Discovery Chemistry and Molecular Technologies, Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492, United States. Electronic address: zhizhenZheng

Curated by ChEMBL


Assay Description
Activation of PXR in human hepatocytes assessed as induction of CYP450 expression

Bioorg Med Chem Lett 27: 3294-3300 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.024
BindingDB Entry DOI: 10.7270/Q20004KW
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50268400
PNG
(CHEMBL4081189)
Show SMILES [H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(C)(=O)=O)-c1ccc(F)cc21)C(=O)N1C2CCC1CN(C)C2 |r,TLB:34:36:44.42.41:38.39,THB:43:42:36:38.39|
Show InChI InChI=1S/C34H39FN4O4S/c1-37-17-23-10-11-24(18-37)39(23)33(41)34-16-28(34)27-15-22(35)9-13-25(27)31-30(20-6-4-3-5-7-20)26-12-8-21(14-29(26)38(31)19-34)32(40)36-44(2,42)43/h8-9,12-15,20,23-24,28H,3-7,10-11,16-19H2,1-2H3,(H,36,40)/t23?,24?,28-,34-/m0/s1
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n/an/an/an/a 8.33E+3n/an/an/an/a



Department of Discovery Chemistry and Molecular Technologies, Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492, United States. Electronic address: zhizhenZheng

Curated by ChEMBL


Assay Description
Activation of PXR in human hepatocytes assessed as induction of CYP450 expression

Bioorg Med Chem Lett 27: 3294-3300 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.024
BindingDB Entry DOI: 10.7270/Q20004KW
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50268399
PNG
(CHEMBL4094467)
Show SMILES [H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(=O)(=O)CC)-c1ccc(F)cc21)C(=O)N1C2CCC1CN(C)C2 |r,TLB:35:37:45.43.42:39.40,THB:44:43:37:39.40|
Show InChI InChI=1S/C35H41FN4O4S/c1-3-45(43,44)37-33(41)22-9-13-27-30(15-22)39-20-35(34(42)40-24-11-12-25(40)19-38(2)18-24)17-29(35)28-16-23(36)10-14-26(28)32(39)31(27)21-7-5-4-6-8-21/h9-10,13-16,21,24-25,29H,3-8,11-12,17-20H2,1-2H3,(H,37,41)/t24?,25?,29-,35-/m0/s1
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n/an/an/an/a 2.78E+3n/an/an/an/a



Department of Discovery Chemistry and Molecular Technologies, Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492, United States. Electronic address: zhizhenZheng

Curated by ChEMBL


Assay Description
Activation of PXR in human hepatocytes assessed as induction of CYP450 expression

Bioorg Med Chem Lett 27: 3294-3300 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.024
BindingDB Entry DOI: 10.7270/Q20004KW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%