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Compile Data Set for Download or QSAR

Found 27 hits Enz. Inhib. hit(s) with all data for entry = 50012799   
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
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50560404
PNG
(CHEMBL4750820)
Show SMILES FC(F)(F)c1ccc(c(Oc2nn3ccnc3c3ccsc23)c1)-c1ccc2ncc(Cl)n2c1
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n/an/an/an/a 5.51E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50560414
PNG
(CHEMBL4763333)
Show SMILES COCCNc1oc(nc1C#N)-c1ccc(cc1)N(C)Cc1ccc(Cl)cc1
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n/an/an/an/a 150n/an/an/an/a


TBA

Assay Description
Inverse agonist activity at Rev-Erb alpha LBD (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50560406
PNG
(CHEMBL4757143)
Show SMILES FC(F)(F)c1ccc(c(Oc2ccc3nnc(Cl)n3n2)c1)-c1cccnc1
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n/an/an/an/a<1.00E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50383676
PNG
(CHEMBL2030075)
Show SMILES CC(C)(C)Oc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
Show InChI InChI=1S/C31H31NO3/c1-31(2,3)35-27-17-15-26(16-18-27)34-21-25-19-23-10-4-5-11-24(23)20-32(25)30(33)29-14-8-12-22-9-6-7-13-28(22)29/h4-18,25H,19-21H2,1-3H3
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n/an/an/an/a 140n/an/an/an/a


TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50383670
PNG
(CHEMBL2030069)
Show SMILES O=C(N1Cc2ccccc2CC1CNCc1ccccc1)c1cccc2ccccc12
Show InChI InChI=1S/C28H26N2O/c31-28(27-16-8-14-22-11-6-7-15-26(22)27)30-20-24-13-5-4-12-23(24)17-25(30)19-29-18-21-9-2-1-3-10-21/h1-16,25,29H,17-20H2
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n/an/an/an/a>3.00E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50383661
PNG
(CHEMBL2030064)
Show SMILES O=C(N1Cc2ccccc2CC1COCc1ccccc1)c1cccc2ccccc12
Show InChI InChI=1S/C28H25NO2/c30-28(27-16-8-14-22-11-6-7-15-26(22)27)29-18-24-13-5-4-12-23(24)17-25(29)20-31-19-21-9-2-1-3-10-21/h1-16,25H,17-20H2
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n/an/an/an/a 650n/an/an/an/a


TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50434037
PNG
(CHEMBL2381208)
Show SMILES Clc1ccc(CN(Cc2ccc(s2)C#N)Cc2cccnc2)cc1
Show InChI InChI=1S/C19H16ClN3S/c20-17-5-3-15(4-6-17)12-23(13-16-2-1-9-22-11-16)14-19-8-7-18(10-21)24-19/h1-9,11H,12-14H2
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TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50434030
PNG
(CHEMBL2381202)
Show SMILES [O-][N+](=O)c1ccc(CN(Cc2ccc(F)cc2)Cc2cccnc2)s1
Show InChI InChI=1S/C18H16FN3O2S/c19-16-5-3-14(4-6-16)11-21(12-15-2-1-9-20-10-15)13-17-7-8-18(25-17)22(23)24/h1-10H,11-13H2
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n/an/an/an/a 160n/an/an/an/a


TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50366239
PNG
(CHEMBL1961797)
Show SMILES CCCCCNC(=O)N1CCC(CN(Cc2ccc(s2)[N+]([O-])=O)Cc2ccc(Cl)cc2)C1
Show InChI InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)
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n/an/an/an/a 710n/an/an/an/a


TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50366238
PNG
(CHEMBL1961796)
Show SMILES CCOC(=O)N1CCC(CN(Cc2ccc(s2)[N+]([O-])=O)Cc2ccc(Cl)cc2)C1
Show InChI InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3
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n/an/an/an/a 620n/an/an/an/a


TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50560407
PNG
(CHEMBL4795406)
Show SMILES Cn1nc(Oc2cc(ccc2-c2ccsc2Cl)C(F)(F)F)c2sccc2c1=O
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TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50560408
PNG
(CHEMBL4744123)
Show SMILES FC(F)(F)c1ccc(c(Oc2ccc3nnc(Cl)n3n2)c1)-c1cncnc1
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n/an/an/an/a<5.00E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50383675
PNG
(CHEMBL2030074)
Show SMILES CCCOc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
Show InChI InChI=1S/C30H29NO3/c1-2-18-33-26-14-16-27(17-15-26)34-21-25-19-23-9-3-4-10-24(23)20-31(25)30(32)29-13-7-11-22-8-5-6-12-28(22)29/h3-17,25H,2,18-21H2,1H3
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n/an/an/an/a 77n/an/an/an/a


TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50560409
PNG
(CHEMBL4781178)
Show SMILES CC(C)(C)Oc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2cccc3ccccc23)cc1 |r|
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TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50434039
PNG
(CHEMBL2381193)
Show SMILES Fc1ccc(CN(Cc2ccc(s2)C#N)Cc2cccnc2)cc1F
Show InChI InChI=1S/C19H15F2N3S/c20-18-6-3-14(8-19(18)21)11-24(12-15-2-1-7-23-10-15)13-17-5-4-16(9-22)25-17/h1-8,10H,11-13H2
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TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50560410
PNG
(CHEMBL4761268)
Show SMILES Cc1cc(Cl)cc(CN(Cc2ccc(s2)[N+]([O-])=O)Cc2ccc(Cl)cc2)c1
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TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50383684
PNG
(CHEMBL1961795)
Show SMILES CC(C)(C)OC(=O)CN(Cc1ccc(s1)[N+]([O-])=O)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C18H21ClN2O4S/c1-18(2,3)25-17(22)12-20(10-13-4-6-14(19)7-5-13)11-15-8-9-16(26-15)21(23)24/h4-9H,10-12H2,1-3H3
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n/an/an/an/a 2.30E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50383676
PNG
(CHEMBL2030075)
Show SMILES CC(C)(C)Oc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
Show InChI InChI=1S/C31H31NO3/c1-31(2,3)35-27-17-15-26(16-18-27)34-21-25-19-23-10-4-5-11-24(23)20-32(25)30(33)29-14-8-12-22-9-6-7-13-28(22)29/h4-18,25H,19-21H2,1-3H3
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n/an/an/an/a 140n/an/an/an/a


TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by BMAL1-luciferase reporter assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50383675
PNG
(CHEMBL2030074)
Show SMILES CCCOc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
Show InChI InChI=1S/C30H29NO3/c1-2-18-33-26-14-16-27(17-15-26)34-21-25-19-23-9-3-4-10-24(23)20-31(25)30(32)29-13-7-11-22-8-5-6-12-28(22)29/h3-17,25H,2,18-21H2,1H3
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TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by BMAL1-luciferase reporter assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50383670
PNG
(CHEMBL2030069)
Show SMILES O=C(N1Cc2ccccc2CC1CNCc1ccccc1)c1cccc2ccccc12
Show InChI InChI=1S/C28H26N2O/c31-28(27-16-8-14-22-11-6-7-15-26(22)27)30-20-24-13-5-4-12-23(24)17-25(30)19-29-18-21-9-2-1-3-10-21/h1-16,25,29H,17-20H2
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n/an/an/an/a 3.00E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by BMAL1-luciferase reporter assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50383661
PNG
(CHEMBL2030064)
Show SMILES O=C(N1Cc2ccccc2CC1COCc1ccccc1)c1cccc2ccccc12
Show InChI InChI=1S/C28H25NO2/c30-28(27-16-8-14-22-11-6-7-15-26(22)27)29-18-24-13-5-4-12-23(24)17-25(29)20-31-19-21-9-2-1-3-10-21/h1-16,25H,17-20H2
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TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by BMAL1-luciferase reporter assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50560411
PNG
(CHEMBL4739959)
Show SMILES [O-][N+](=O)c1ccc(CN(CC2CCN(CC2)C(=O)Nc2ccccc2)Cc2ccc(Cl)cc2)s1
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n/an/an/an/a 1.30E+3n/an/an/an/a


TBA

Assay Description
Antagonist activity at Rev-Erb alpha (unknown origin) by BMAL1-luciferase reporter assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50560412
PNG
(CHEMBL4799119)
Show SMILES CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(C)o1
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TBA

Assay Description
Antagonist activity at Rev-Erb alpha (unknown origin) by BMAL1-luciferase reporter assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50560413
PNG
(CHEMBL4754504)
Show SMILES CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(SC)s1
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TBA

Assay Description
Antagonist activity at Rev-Erb alpha (unknown origin) by BMAL1-luciferase reporter assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50560410
PNG
(CHEMBL4761268)
Show SMILES Cc1cc(Cl)cc(CN(Cc2ccc(s2)[N+]([O-])=O)Cc2ccc(Cl)cc2)c1
PDB
MMDB

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n/an/an/an/a 2.05E+3n/an/an/an/a


TBA

Assay Description
Antagonist activity at Rev-Erb alpha (unknown origin) by BMAL1-luciferase reporter assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50095836
PNG
(CHEMBL3590544)
Show SMILES CN1CCN(Cc2cc(CNC3(CCCC3)c3ccccc3F)ccc2O)CC1
Show InChI InChI=1S/C14H20N6O4/c1-3-6(2)19-13(23)10-8(21)9(22)14(24-10)20-5-18-7-11(15)16-4-17-12(7)20/h4-6,8-10,14,21-22H,3H2,1-2H3,(H,19,23)(H2,15,16,17)/t6?,8?,9?,10-,14+/m0/s1
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Article
PubMed
n/an/an/an/a 3.00E+4n/an/an/an/a


TBA

Assay Description
Antagonist activity at Rev-Erb alpha (unknown origin) by RORE-luciferase reporter assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens (Human))
BDBM50560405
PNG
(CHEMBL4747677)
Show SMILES Cc1cc(F)ccc1-c1ccc(cc1Oc1nn(C)c(=O)c2ccsc12)C(F)(F)F
PDB
MMDB

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n/an/an/an/a 1.13E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127395
BindingDB Entry DOI: 10.7270/Q2959N80
More data for this
Ligand-Target Pair