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Compile Data Set for Download or QSAR

Found 1166 hits with Last Name = 'green' and Initial = 'e'   
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
Androgen Receptor


(Homo sapiens (Human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9|
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scinti...


J Med Chem 59: 750-5 (2016)


BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9|
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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0.490n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from progesterone receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sc...


J Med Chem 59: 750-5 (2016)


BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9|
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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0.540n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-aldosterone from mineralocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sc...


J Med Chem 59: 750-5 (2016)


BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160878
PNG
(US10093655, Example 48 | US9107923, 48)
Show SMILES Cc1cc(Oc2ncccc2I)ccc1-c1c(C)n[nH]c(=O)c1C |(,3.47,;,1.93,;-1.33,1.15,;-1.33,-.38,;-2.67,-1.15,;-2.67,-2.69,;-1.33,-3.47,;-1.33,-5,;-2.67,-5.78,;-4,-5,;-4,-3.47,;-5.33,-2.69,;,-1.15,;1.33,-.38,;1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,)|
Show InChI InChI=1S/C18H16IN3O2/c1-10-9-13(24-18-15(19)5-4-8-20-18)6-7-14(10)16-11(2)17(23)22-21-12(16)3/h4-9H,1-3H3,(H,22,23)
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US Patent
0.571n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160878
PNG
(US10093655, Example 48 | US9107923, 48)
Show SMILES Cc1cc(Oc2ncccc2I)ccc1-c1c(C)n[nH]c(=O)c1C |(,3.47,;,1.93,;-1.33,1.15,;-1.33,-.38,;-2.67,-1.15,;-2.67,-2.69,;-1.33,-3.47,;-1.33,-5,;-2.67,-5.78,;-4,-5,;-4,-3.47,;-5.33,-2.69,;,-1.15,;1.33,-.38,;1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,)|
Show InChI InChI=1S/C18H16IN3O2/c1-10-9-13(24-18-15(19)5-4-8-20-18)6-7-14(10)16-11(2)17(23)22-21-12(16)3/h4-9H,1-3H3,(H,22,23)
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0.571n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50145862
PNG
(CHEMBL3765171)
Show SMILES Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl |r|
Show InChI InChI=1/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14+/s2
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0.680n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scinti...


J Med Chem 59: 750-5 (2016)


BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50107347
PNG
((+)5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-...)
Show SMILES COc1cccc2OC(CC=C)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:21|
Show InChI InChI=1S/C23H25NO2/c1-6-8-18-22-15(21-17(25-5)9-7-10-19(21)26-18)11-12-16-20(22)14(2)13-23(3,4)24-16/h6-7,9-13,18,24H,1,8H2,2-5H3
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1.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]-Dexamethasone


J Med Chem 44: 4481-91 (2001)


BindingDB Entry DOI: 10.7270/Q2CZ36F4
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM200951
PNG
(6-[4-(isoquinolin-1-yloxy)-2-methylphenyl]-1,5-dim...)
Show SMILES Cc1cc(Oc2nccc3ccccc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(-2.99,8.7,;-2.99,7.16,;-4.32,6.39,;-4.32,4.85,;-5.66,4.08,;-5.66,2.54,;-4.32,1.77,;-4.32,.23,;-5.66,-.54,;-6.99,.23,;-8.32,-.54,;-9.66,.23,;-9.66,1.77,;-8.32,2.54,;-6.99,1.77,;-2.99,4.08,;-1.65,4.85,;-1.65,6.39,;-.32,7.16,;-.32,8.7,;-1.65,9.47,;1.01,9.47,;1.01,11.01,;2.35,8.7,;2.35,7.16,;3.68,6.39,;1.01,6.39,;1.01,4.85,)|
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1.90n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9540352 (2017)


BindingDB Entry DOI: 10.7270/Q2X34VND
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50145863
PNG
(CHEMBL3764185)
Show SMILES Cc1c(N[C@@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl |r|
Show InChI InChI=1/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/s2
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2n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scinti...


J Med Chem 59: 750-5 (2016)


BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50107350
PNG
(5-Benzyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H...)
Show SMILES COc1cccc2OC(C3CCCC3)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:24|
Show InChI InChI=1S/C25H29NO2/c1-15-14-25(2,3)26-18-13-12-17-22-19(27-4)10-7-11-20(22)28-24(23(17)21(15)18)16-8-5-6-9-16/h7,10-14,16,24,26H,5-6,8-9H2,1-4H3
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2.10n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]-Dexamethasone


J Med Chem 44: 4481-91 (2001)


BindingDB Entry DOI: 10.7270/Q2CZ36F4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19190
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |r,c:27,t:23|
Show InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]-Dexamethasone


J Med Chem 44: 4481-91 (2001)


BindingDB Entry DOI: 10.7270/Q2CZ36F4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50107356
PNG
(10-Methoxy-2,2,4-trimethyl-5-prop-2-ynyl-2,5-dihyd...)
Show SMILES COc1cccc2OC(CC#C)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:21|
Show InChI InChI=1S/C23H23NO2/c1-6-8-18-22-15(21-17(25-5)9-7-10-19(21)26-18)11-12-16-20(22)14(2)13-23(3,4)24-16/h1,7,9-13,18,24H,8H2,2-5H3
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2.70n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]-Dexamethasone


J Med Chem 44: 4481-91 (2001)


BindingDB Entry DOI: 10.7270/Q2CZ36F4
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160912
PNG
(US10093655, Example 2 | US9107923, 1 | US9107923, ...)
Show SMILES Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(5.9,5.18,;4.56,5.95,;3.23,5.18,;1.9,5.95,;.56,5.18,;-.77,5.95,;-.77,7.49,;-2.1,8.26,;-3.44,7.49,;-3.44,5.95,;-2.1,5.18,;-2.1,3.64,;-1.33,2.31,;-2.87,2.31,;1.9,7.49,;3.23,8.26,;4.56,7.49,;5.9,8.26,;5.9,9.8,;4.56,10.57,;7.23,10.57,;7.23,12.11,;8.57,9.8,;8.57,8.26,;9.9,7.49,;7.23,7.49,;7.23,5.95,)|
Show InChI InChI=1S/C21H21N3O3/c1-12-11-15(27-20-17(14-6-7-14)5-4-10-22-20)8-9-16(12)18-13(2)19(25)23-21(26)24(18)3/h4-5,8-11,14H,6-7H2,1-3H3,(H,23,25,26)
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3.11n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160912
PNG
(US10093655, Example 2 | US9107923, 1 | US9107923, ...)
Show SMILES Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(5.9,5.18,;4.56,5.95,;3.23,5.18,;1.9,5.95,;.56,5.18,;-.77,5.95,;-.77,7.49,;-2.1,8.26,;-3.44,7.49,;-3.44,5.95,;-2.1,5.18,;-2.1,3.64,;-1.33,2.31,;-2.87,2.31,;1.9,7.49,;3.23,8.26,;4.56,7.49,;5.9,8.26,;5.9,9.8,;4.56,10.57,;7.23,10.57,;7.23,12.11,;8.57,9.8,;8.57,8.26,;9.9,7.49,;7.23,7.49,;7.23,5.95,)|
Show InChI InChI=1S/C21H21N3O3/c1-12-11-15(27-20-17(14-6-7-14)5-4-10-22-20)8-9-16(12)18-13(2)19(25)23-21(26)24(18)3/h4-5,8-11,14H,6-7H2,1-3H3,(H,23,25,26)
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3.11n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM3033
PNG
(3-{23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0...)
Show SMILES Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c12
Show InChI InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)
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3.40n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160861
PNG
(US10093655, Example 31 | US9107923, 31)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)c(=O)[nH]c(=O)n2C)c1Cl |(-6,-5.78,;-4.67,-5,;-3.33,-5.78,;-2,-5,;-2,-3.47,;-3.33,-2.69,;-3.33,-1.15,;-2,-.38,;-.67,-1.15,;.67,-.38,;.67,1.15,;-.67,1.93,;-.67,3.47,;-2,1.15,;2,1.93,;2,3.47,;.67,4.23,;3.33,4.23,;3.33,5.78,;4.67,3.47,;4.67,1.93,;6,1.15,;3.33,1.15,;3.33,-.38,;-4.67,-3.47,;-6,-2.69,)|
Show InChI InChI=1S/C19H18ClN3O3/c1-10-7-8-21-18(15(10)20)26-13-5-6-14(11(2)9-13)16-12(3)17(24)22-19(25)23(16)4/h5-9H,1-4H3,(H,22,24,25)
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3.61n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160861
PNG
(US10093655, Example 31 | US9107923, 31)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)c(=O)[nH]c(=O)n2C)c1Cl |(-6,-5.78,;-4.67,-5,;-3.33,-5.78,;-2,-5,;-2,-3.47,;-3.33,-2.69,;-3.33,-1.15,;-2,-.38,;-.67,-1.15,;.67,-.38,;.67,1.15,;-.67,1.93,;-.67,3.47,;-2,1.15,;2,1.93,;2,3.47,;.67,4.23,;3.33,4.23,;3.33,5.78,;4.67,3.47,;4.67,1.93,;6,1.15,;3.33,1.15,;3.33,-.38,;-4.67,-3.47,;-6,-2.69,)|
Show InChI InChI=1S/C19H18ClN3O3/c1-10-7-8-21-18(15(10)20)26-13-5-6-14(11(2)9-13)16-12(3)17(24)22-19(25)23(16)4/h5-9H,1-4H3,(H,22,24,25)
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3.61n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50107359
PNG
(5-Butyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-...)
Show SMILES CCCCC1Oc2cccc(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12 |t:23|
Show InChI InChI=1S/C24H29NO2/c1-6-7-9-20-23-16(22-18(26-5)10-8-11-19(22)27-20)12-13-17-21(23)15(2)14-24(3,4)25-17/h8,10-14,20,25H,6-7,9H2,1-5H3
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3.70n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]-Dexamethasone


J Med Chem 44: 4481-91 (2001)


BindingDB Entry DOI: 10.7270/Q2CZ36F4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50103249
PNG
(10-Methoxy-2,2,4-trimethyl-5-(3-methylsulfanylmeth...)
Show SMILES COc1cccc2OC(c3cccc(OCSC)c3)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:29|
Show InChI InChI=1S/C28H29NO3S/c1-17-15-28(2,3)29-21-13-12-20-25-22(30-4)10-7-11-23(25)32-27(26(20)24(17)21)18-8-6-9-19(14-18)31-16-33-5/h6-15,27,29H,16H2,1-5H3
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4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]-Dexamethasone


J Med Chem 44: 4481-91 (2001)


BindingDB Entry DOI: 10.7270/Q2CZ36F4
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160894
PNG
(US10093655, Example 64 | US9107923, 64)
Show SMILES COc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1C(F)(F)F |(-5.33,-6.54,;-5.33,-5,;-4,-4.24,;-2.67,-5.01,;-1.33,-4.24,;-1.33,-2.7,;-2.67,-1.93,;-2.67,-.39,;-1.33,.38,;,-.39,;1.33,.38,;1.33,1.92,;,2.69,;,4.23,;-1.33,1.92,;2.67,2.69,;4,1.92,;4,.38,;5.33,2.69,;5.33,4.23,;4,5,;4,6.54,;2.67,4.23,;1.33,5,;-4,-2.7,;-5.33,-1.93,;-6.67,-1.16,;-5.33,-.39,;-6.67,-2.7,)|
Show InChI InChI=1S/C20H18F3N3O3/c1-10-9-13(5-6-14(10)16-11(2)18(27)26-25-12(16)3)29-19-17(20(21,22)23)15(28-4)7-8-24-19/h5-9H,1-4H3,(H,26,27)
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4.17n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160894
PNG
(US10093655, Example 64 | US9107923, 64)
Show SMILES COc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1C(F)(F)F |(-5.33,-6.54,;-5.33,-5,;-4,-4.24,;-2.67,-5.01,;-1.33,-4.24,;-1.33,-2.7,;-2.67,-1.93,;-2.67,-.39,;-1.33,.38,;,-.39,;1.33,.38,;1.33,1.92,;,2.69,;,4.23,;-1.33,1.92,;2.67,2.69,;4,1.92,;4,.38,;5.33,2.69,;5.33,4.23,;4,5,;4,6.54,;2.67,4.23,;1.33,5,;-4,-2.7,;-5.33,-1.93,;-6.67,-1.16,;-5.33,-.39,;-6.67,-2.7,)|
Show InChI InChI=1S/C20H18F3N3O3/c1-10-9-13(5-6-14(10)16-11(2)18(27)26-25-12(16)3)29-19-17(20(21,22)23)15(28-4)7-8-24-19/h5-9H,1-4H3,(H,26,27)
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4.17n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM25117
PNG
(AG-013736 | AXITINIB | N-methyl-2-({3-[(E)-2-(pyri...)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
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4.20n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin)


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM25117
PNG
(AG-013736 | AXITINIB | N-methyl-2-({3-[(E)-2-(pyri...)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
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4.20n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Dopamine D1 receptor


(Homo sapiens (Human))
BDBM337378
PNG
(5-{4-[(3-Hydroxy-2,3-dihydrofuro[3,2-c]pyridin-4-y...)
Show SMILES Cc1cc(Oc2nccc3OCC(O)c23)ccc1-c1c(C)n[nH]c(=O)c1C |(4.61,-4.87,;4.61,-6.41,;3.28,-7.18,;3.28,-8.72,;1.94,-9.49,;1.94,-11.03,;3.28,-11.8,;3.28,-13.34,;1.94,-14.11,;.61,-13.34,;-.86,-13.82,;-1.76,-12.57,;-.86,-11.33,;-1.63,-9.99,;.61,-11.8,;4.61,-9.49,;5.94,-8.72,;5.94,-7.18,;7.28,-6.41,;8.61,-7.18,;8.61,-8.72,;9.94,-6.41,;9.94,-4.87,;8.61,-4.1,;8.61,-2.56,;7.28,-4.87,;5.94,-4.1,)|
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4.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9745317 (2017)

More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50107346
PNG
(10-Methoxy-2,2,4-trimethyl-5-propyl-2,5-dihydro-1H...)
Show SMILES CCCC1Oc2cccc(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12 |t:22|
Show InChI InChI=1S/C23H27NO2/c1-6-8-18-22-15(21-17(25-5)9-7-10-19(21)26-18)11-12-16-20(22)14(2)13-23(3,4)24-16/h7,9-13,18,24H,6,8H2,1-5H3
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5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]-Dexamethasone


J Med Chem 44: 4481-91 (2001)


BindingDB Entry DOI: 10.7270/Q2CZ36F4
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50145860
PNG
(CHEMBL3764446)
Show SMILES Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl |r|
Show InChI InChI=1/C13H15ClN2O2/c1-8-10(4-3-9(5-15)12(8)14)16-11-6-18-7-13(11,2)17/h3-4,11,16-17H,6-7H2,1-2H3/t11-,13-/s2
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5.20n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scinti...


J Med Chem 59: 750-5 (2016)


BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160871
PNG
(US10093655, Example 41 | US9107923, 41)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1Cl |(-5.33,-5.77,;-4,-5,;-2.67,-5.78,;-1.33,-5,;-1.33,-3.47,;-2.67,-2.69,;-2.67,-1.15,;-1.33,-.38,;,-1.15,;1.33,-.38,;1.33,1.15,;,1.93,;,3.47,;-1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,;-4,-3.47,;-5.33,-2.69,)|
Show InChI InChI=1S/C19H18ClN3O2/c1-10-7-8-21-19(17(10)20)25-14-5-6-15(11(2)9-14)16-12(3)18(24)23-22-13(16)4/h5-9H,1-4H3,(H,23,24)
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5.41n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160871
PNG
(US10093655, Example 41 | US9107923, 41)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1Cl |(-5.33,-5.77,;-4,-5,;-2.67,-5.78,;-1.33,-5,;-1.33,-3.47,;-2.67,-2.69,;-2.67,-1.15,;-1.33,-.38,;,-1.15,;1.33,-.38,;1.33,1.15,;,1.93,;,3.47,;-1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,;-4,-3.47,;-5.33,-2.69,)|
Show InChI InChI=1S/C19H18ClN3O2/c1-10-7-8-21-19(17(10)20)25-14-5-6-15(11(2)9-14)16-12(3)18(24)23-22-13(16)4/h5-9H,1-4H3,(H,23,24)
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5.41n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM289103
PNG
((−)-6-(4-{[3-(Difluoromethoxy)pyridin-2-yl]o...)
Show SMILES Cc1c(-c2ccc(Oc3ncccc3OC(F)F)cc2)n(C)c(=O)nc1=O
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6.91n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160924
PNG
(US9107923, 13)
Show SMILES Cc1cc(Oc2ncccc2OC(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(-5.33,-9.24,;-5.33,-7.7,;-6.67,-6.93,;-6.67,-5.39,;-8,-4.62,;-8,-3.08,;-6.67,-2.31,;-6.67,-.77,;-8,,;-9.34,-.77,;-9.34,-2.31,;-10.67,-3.08,;-12,-2.31,;-13.34,-3.08,;-12,-.77,;-5.33,-4.62,;-4,-5.39,;-4,-6.93,;-2.67,-7.7,;-1.33,-6.93,;-1.33,-5.39,;,-7.7,;1.33,-6.93,;,-9.24,;-1.33,-10.01,;-1.33,-11.55,;-2.67,-9.24,;-4,-10.01,)|
Show InChI InChI=1S/C19H17F2N3O4/c1-10-9-12(27-17-14(28-18(20)21)5-4-8-22-17)6-7-13(10)15-11(2)16(25)23-19(26)24(15)3/h4-9,18H,1-3H3,(H,23,25,26)
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6.91n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160876
PNG
(US10093655, Example 46 | US9107923, 46)
Show SMILES Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)n[nH]c(=O)c1C |(.77,3.47,;.77,1.93,;-.56,1.15,;-.56,-.38,;-1.9,-1.15,;-1.9,-2.69,;-.56,-3.47,;-.56,-5,;-1.9,-5.78,;-3.23,-5,;-3.23,-3.47,;-4.56,-2.69,;-5.33,-1.36,;-6.1,-2.69,;.77,-1.15,;2.1,-.38,;2.1,1.15,;3.44,1.93,;4.77,1.15,;4.77,-.38,;6.1,1.93,;6.1,3.47,;4.77,4.23,;4.77,5.78,;3.44,3.47,;2.1,4.23,)|
Show InChI InChI=1S/C21H21N3O2/c1-12-11-16(26-21-18(15-6-7-15)5-4-10-22-21)8-9-17(12)19-13(2)20(25)24-23-14(19)3/h4-5,8-11,15H,6-7H2,1-3H3,(H,24,25)
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7.66n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160876
PNG
(US10093655, Example 46 | US9107923, 46)
Show SMILES Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)n[nH]c(=O)c1C |(.77,3.47,;.77,1.93,;-.56,1.15,;-.56,-.38,;-1.9,-1.15,;-1.9,-2.69,;-.56,-3.47,;-.56,-5,;-1.9,-5.78,;-3.23,-5,;-3.23,-3.47,;-4.56,-2.69,;-5.33,-1.36,;-6.1,-2.69,;.77,-1.15,;2.1,-.38,;2.1,1.15,;3.44,1.93,;4.77,1.15,;4.77,-.38,;6.1,1.93,;6.1,3.47,;4.77,4.23,;4.77,5.78,;3.44,3.47,;2.1,4.23,)|
Show InChI InChI=1S/C21H21N3O2/c1-12-11-16(26-21-18(15-6-7-15)5-4-10-22-21)8-9-17(12)19-13(2)20(25)24-23-14(19)3/h4-5,8-11,15H,6-7H2,1-3H3,(H,24,25)
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7.66n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM200985
PNG
(5-[4-(isoquinolin-1-yloxy)-2-methylphenyl]- 4,6-di...)
Show SMILES Cc1cc(Oc2nccc3ccccc23)ccc1-c1c(C)n[nH]c(=O)c1C |(.67,3.47,;.67,1.93,;-.67,1.15,;-.67,-.38,;-2,-1.15,;-2,-2.69,;-.67,-3.47,;-.67,-5,;-2,-5.78,;-3.33,-5,;-4.67,-5.78,;-6,-5,;-6,-3.47,;-4.67,-2.69,;-3.33,-3.47,;.67,-1.15,;2,-.38,;2,1.15,;3.33,1.93,;4.67,1.15,;4.67,-.38,;6,1.93,;6,3.47,;4.67,4.23,;4.67,5.78,;3.33,3.47,;2,4.23,)|
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7.80n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9540352 (2017)


BindingDB Entry DOI: 10.7270/Q2X34VND
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50107354
PNG
(5-Benzyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H...)
Show SMILES COc1cccc2OC(Cc3ccccc3)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:26|
Show InChI InChI=1S/C27H27NO2/c1-17-16-27(2,3)28-20-14-13-19-25-21(29-4)11-8-12-22(25)30-23(26(19)24(17)20)15-18-9-6-5-7-10-18/h5-14,16,23,28H,15H2,1-4H3
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8.10n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]-Dexamethasone


J Med Chem 44: 4481-91 (2001)


BindingDB Entry DOI: 10.7270/Q2CZ36F4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50107353
PNG
(5-But-3-enyl-10-methoxy-2,2,4-trimethyl-2,5-dihydr...)
Show SMILES COc1cccc2OC(CCC=C)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:22|
Show InChI InChI=1S/C24H27NO2/c1-6-7-9-20-23-16(22-18(26-5)10-8-11-19(22)27-20)12-13-17-21(23)15(2)14-24(3,4)25-17/h6,8,10-14,20,25H,1,7,9H2,2-5H3
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8.10n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]-Dexamethasone


J Med Chem 44: 4481-91 (2001)


BindingDB Entry DOI: 10.7270/Q2CZ36F4
More data for this
Ligand-Target Pair
Dopamine D1 receptor


(Homo sapiens (Human))
BDBM337370
PNG
(5-[4-(2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-yloxy...)
Show SMILES Cc1cc(Oc2nccc3NCCc23)ccc1-c1c(C)n[nH]c(=O)c1C |(7.59,6.4,;7.59,4.86,;6.26,4.09,;6.26,2.55,;4.92,1.78,;4.92,.24,;6.26,-.53,;6.26,-2.07,;4.92,-2.84,;3.59,-2.07,;2.13,-2.55,;1.22,-1.3,;2.13,-.06,;3.59,-.53,;7.59,1.78,;8.92,2.55,;8.92,4.09,;10.26,4.86,;11.59,4.09,;11.59,2.55,;12.93,4.86,;12.93,6.4,;11.59,7.17,;11.59,8.71,;10.26,6.4,;8.92,7.17,)|
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8.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9745317 (2017)

More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160867
PNG
(US10093655, Example 37 | US9107923, 37)
Show SMILES CC(=C)c1cccnc1Oc1ccc(c(C)c1)-c1c(C)c(=O)[nH]c(=O)n1C |(-6.67,-3.47,;-5.33,-2.69,;-5.33,-1.15,;-4,-3.47,;-4,-5,;-2.67,-5.78,;-1.33,-5,;-1.33,-3.47,;-2.67,-2.69,;-2.67,-1.15,;-1.33,-.38,;,-1.15,;1.33,-.38,;1.33,1.15,;,1.93,;,3.47,;-1.33,1.15,;2.67,1.93,;2.67,3.47,;1.33,4.23,;4,4.23,;4,5.78,;5.33,3.47,;5.33,1.93,;6.67,1.15,;4,1.15,;4,-.38,)|
Show InChI InChI=1S/C21H21N3O3/c1-12(2)16-7-6-10-22-20(16)27-15-8-9-17(13(3)11-15)18-14(4)19(25)23-21(26)24(18)5/h6-11H,1H2,2-5H3,(H,23,25,26)
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8.42n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160867
PNG
(US10093655, Example 37 | US9107923, 37)
Show SMILES CC(=C)c1cccnc1Oc1ccc(c(C)c1)-c1c(C)c(=O)[nH]c(=O)n1C |(-6.67,-3.47,;-5.33,-2.69,;-5.33,-1.15,;-4,-3.47,;-4,-5,;-2.67,-5.78,;-1.33,-5,;-1.33,-3.47,;-2.67,-2.69,;-2.67,-1.15,;-1.33,-.38,;,-1.15,;1.33,-.38,;1.33,1.15,;,1.93,;,3.47,;-1.33,1.15,;2.67,1.93,;2.67,3.47,;1.33,4.23,;4,4.23,;4,5.78,;5.33,3.47,;5.33,1.93,;6.67,1.15,;4,1.15,;4,-.38,)|
Show InChI InChI=1S/C21H21N3O3/c1-12(2)16-7-6-10-22-20(16)27-15-8-9-17(13(3)11-15)18-14(4)19(25)23-21(26)24(18)5/h6-11H,1H2,2-5H3,(H,23,25,26)
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8.42n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM289097
PNG
((−)-1,5-Dimethyl-6-(2-methyl-4-{[3-(trifluor...)
Show SMILES Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)c(=O)nc(=O)n1C |(-14.73,-19.08,;-14.73,-20.62,;-16.07,-21.39,;-16.07,-22.93,;-17.4,-23.7,;-17.4,-25.24,;-16.07,-26.01,;-16.07,-27.55,;-17.4,-28.32,;-18.74,-27.55,;-18.74,-26.01,;-20.07,-25.24,;-21.4,-26.01,;-20.07,-23.7,;-20.07,-26.78,;-14.73,-23.7,;-13.4,-22.93,;-13.4,-21.39,;-12.07,-20.62,;-12.07,-19.08,;-13.4,-18.31,;-10.73,-18.31,;-10.73,-16.77,;-9.4,-19.08,;-9.4,-20.62,;-8.07,-21.39,;-10.73,-21.39,;-10.73,-22.93,)|
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8.54n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160918
PNG
(US9107923, 7 | US9107923, 8)
Show SMILES Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(-5.33,-9.24,;-5.33,-7.7,;-6.67,-6.93,;-6.67,-5.39,;-8,-4.62,;-8,-3.08,;-6.67,-2.31,;-6.67,-.77,;-8,,;-9.34,-.77,;-9.34,-2.31,;-10.67,-3.08,;-12,-3.85,;-11.44,-1.75,;-9.9,-4.41,;-5.33,-4.62,;-4,-5.39,;-4,-6.93,;-2.67,-7.7,;-1.33,-6.93,;-1.33,-5.39,;,-7.7,;1.33,-6.93,;,-9.24,;-1.33,-10.01,;-1.33,-11.55,;-2.67,-9.24,;-4,-10.01,)|
Show InChI InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)
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8.54n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50107364
PNG
(5-Isopropyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro...)
Show SMILES COc1cccc2OC(C(C)C)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:21|
Show InChI InChI=1S/C23H27NO2/c1-13(2)22-21-15(20-17(25-6)8-7-9-18(20)26-22)10-11-16-19(21)14(3)12-23(4,5)24-16/h7-13,22,24H,1-6H3
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9n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]-Dexamethasone


J Med Chem 44: 4481-91 (2001)


BindingDB Entry DOI: 10.7270/Q2CZ36F4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50107358
PNG
(10-Methoxy-2,2,4-trimethyl-5-propenyl-2,5-dihydro-...)
Show SMILES COc1cccc2OC(\C=C\C)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:21|
Show InChI InChI=1S/C23H25NO2/c1-6-8-18-22-15(21-17(25-5)9-7-10-19(21)26-18)11-12-16-20(22)14(2)13-23(3,4)24-16/h6-13,18,24H,1-5H3/b8-6+
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9n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]-Dexamethasone


J Med Chem 44: 4481-91 (2001)


BindingDB Entry DOI: 10.7270/Q2CZ36F4
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160884
PNG
(US10093655, Example 55 | US9107923, 54 | US9107923...)
Show SMILES Cc1cc(Oc2ncccc2Cl)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(-.67,3.47,;-.67,1.93,;-2,1.15,;-2,-.38,;-3.33,-1.15,;-3.33,-2.69,;-2,-3.47,;-2,-5,;-3.33,-5.78,;-4.67,-5,;-4.67,-3.47,;-6,-2.69,;-.67,-1.15,;.67,-.38,;.67,1.15,;2,1.93,;2,3.47,;.67,4.23,;3.33,4.23,;3.33,5.78,;4.67,3.47,;4.67,1.93,;6,1.15,;3.33,1.15,;3.33,-.38,)|
Show InChI InChI=1S/C18H16ClN3O3/c1-10-9-12(25-17-14(19)5-4-8-20-17)6-7-13(10)15-11(2)16(23)21-18(24)22(15)3/h4-9H,1-3H3,(H,21,23,24)
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9.33n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160884
PNG
(US10093655, Example 55 | US9107923, 54 | US9107923...)
Show SMILES Cc1cc(Oc2ncccc2Cl)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(-.67,3.47,;-.67,1.93,;-2,1.15,;-2,-.38,;-3.33,-1.15,;-3.33,-2.69,;-2,-3.47,;-2,-5,;-3.33,-5.78,;-4.67,-5,;-4.67,-3.47,;-6,-2.69,;-.67,-1.15,;.67,-.38,;.67,1.15,;2,1.93,;2,3.47,;.67,4.23,;3.33,4.23,;3.33,5.78,;4.67,3.47,;4.67,1.93,;6,1.15,;3.33,1.15,;3.33,-.38,)|
Show InChI InChI=1S/C18H16ClN3O3/c1-10-9-12(25-17-14(19)5-4-8-20-17)6-7-13(10)15-11(2)16(23)21-18(24)22(15)3/h4-9H,1-3H3,(H,21,23,24)
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9.33n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50107344
PNG
(5-Isobutyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-...)
Show SMILES COc1cccc2OC(CC(C)C)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:22|
Show InChI InChI=1S/C24H29NO2/c1-14(2)12-20-23-16(22-18(26-6)8-7-9-19(22)27-20)10-11-17-21(23)15(3)13-24(4,5)25-17/h7-11,13-14,20,25H,12H2,1-6H3
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9.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]-Dexamethasone


J Med Chem 44: 4481-91 (2001)


BindingDB Entry DOI: 10.7270/Q2CZ36F4
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160873
PNG
(US10093655, Example 43 | US9107923, 43)
Show SMILES Cc1cc(Oc2ncccc2Br)ccc1-c1c(C)n[nH]c(=O)c1C |(,3.47,;,1.93,;-1.33,1.15,;-1.33,-.38,;-2.67,-1.15,;-2.67,-2.69,;-1.33,-3.47,;-1.33,-5,;-2.67,-5.78,;-4,-5,;-4,-3.47,;-5.33,-2.69,;,-1.15,;1.33,-.38,;1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,)|
Show InChI InChI=1S/C18H16BrN3O2/c1-10-9-13(24-18-15(19)5-4-8-20-18)6-7-14(10)16-11(2)17(23)22-21-12(16)3/h4-9H,1-3H3,(H,22,23)
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9.65n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160873
PNG
(US10093655, Example 43 | US9107923, 43)
Show SMILES Cc1cc(Oc2ncccc2Br)ccc1-c1c(C)n[nH]c(=O)c1C |(,3.47,;,1.93,;-1.33,1.15,;-1.33,-.38,;-2.67,-1.15,;-2.67,-2.69,;-1.33,-3.47,;-1.33,-5,;-2.67,-5.78,;-4,-5,;-4,-3.47,;-5.33,-2.69,;,-1.15,;1.33,-.38,;1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,)|
Show InChI InChI=1S/C18H16BrN3O2/c1-10-9-13(24-18-15(19)5-4-8-20-18)6-7-14(10)16-11(2)17(23)22-21-12(16)3/h4-9H,1-3H3,(H,22,23)
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9.65n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9|
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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9.70n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from glucocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sci...


J Med Chem 59: 750-5 (2016)


BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50107365
PNG
(5-Cyclohexyl-10-methoxy-2,2,4-trimethyl-2,5-dihydr...)
Show SMILES COc1cccc2OC(C3CCCCC3)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:25|
Show InChI InChI=1S/C26H31NO2/c1-16-15-26(2,3)27-19-14-13-18-23-20(28-4)11-8-12-21(23)29-25(24(18)22(16)19)17-9-6-5-7-10-17/h8,11-15,17,25,27H,5-7,9-10H2,1-4H3
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9.90n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]-Dexamethasone


J Med Chem 44: 4481-91 (2001)


BindingDB Entry DOI: 10.7270/Q2CZ36F4
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160880
PNG
(US10093655, Example 50 | US9107923, 50)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)c(=O)[nH]c(=O)n2C)c1OC(F)F |(-4.67,-5.77,;-3.33,-5,;-2,-5.78,;-.67,-5,;-.67,-3.47,;-2,-2.69,;-2,-1.15,;-.67,-.38,;.67,-1.15,;2,-.38,;2,1.15,;.67,1.93,;.67,3.47,;-.67,1.15,;3.33,1.93,;3.33,3.47,;2,4.23,;4.67,4.23,;4.67,5.78,;6,3.47,;6,1.93,;7.34,1.15,;4.67,1.15,;4.67,-.38,;-3.33,-3.47,;-4.67,-2.69,;-6,-3.47,;-7.34,-2.69,;-6,-5,)|
Show InChI InChI=1S/C20H19F2N3O4/c1-10-7-8-23-18(16(10)29-19(21)22)28-13-5-6-14(11(2)9-13)15-12(3)17(26)24-20(27)25(15)4/h5-9,19H,1-4H3,(H,24,26,27)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
10.1n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
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