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15 similar compounds to monomer 50145863

Compile data set for download or QSAR
Wt: 706.8
BDBM50093020
Wt: 634.7
BDBM50093011
Wt: 266.7
BDBM50145860
Wt: 484.9
BDBM50145867
Wt: 391.4
BDBM50145848
Wt: 354.4
BDBM50145852
Wt: 372.4
BDBM50145853
Wt: 416.3
BDBM50145854
Wt: 373.4
BDBM50145855
Wt: 352.3
BDBM50145856
Wt: 354.3
BDBM50145858
Wt: 278.7
BDBM50145861
Wt: 264.7
BDBM50145862
Wt: 421.3
BDBM50145865
Wt: 372.3
BDBM50145859

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 33 hits for monomerid = 50093020,50093011,50145860,50145867,50145848,50145852,50145853,50145854,50145855,50145856,50145858,50145861,50145862,50145865,50145859   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (Human))
BDBM50145862
PNG
(CHEMBL3765171)
Show SMILES Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
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
Show InChI InChI=1S/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-/m1/s1
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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)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50145861
PNG
(CHEMBL3765823)
Show SMILES Cc1c(N[C@@H]2CCCC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C15H19ClN2O/c1-10-12(7-6-11(9-17)14(10)16)18-13-5-3-4-8-15(13,2)19/h6-7,13,18-19H,3-5,8H2,1-2H3/t13-,15-/m1/s1
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17n/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)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50145861
PNG
(CHEMBL3765823)
Show SMILES Cc1c(N[C@@H]2CCCC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C15H19ClN2O/c1-10-12(7-6-11(9-17)14(10)16)18-13-5-3-4-8-15(13,2)19/h6-7,13,18-19H,3-5,8H2,1-2H3/t13-,15-/m1/s1
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415n/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)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50145862
PNG
(CHEMBL3765171)
Show SMILES Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/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+/m1/s1
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448n/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)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50145862
PNG
(CHEMBL3765171)
Show SMILES Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/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+/m1/s1
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462n/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)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50145861
PNG
(CHEMBL3765823)
Show SMILES Cc1c(N[C@@H]2CCCC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C15H19ClN2O/c1-10-12(7-6-11(9-17)14(10)16)18-13-5-3-4-8-15(13,2)19/h6-7,13,18-19H,3-5,8H2,1-2H3/t13-,15-/m1/s1
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520n/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)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50145860
PNG
(CHEMBL3764446)
Show SMILES Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/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-/m1/s1
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1.22E+3n/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)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50145862
PNG
(CHEMBL3765171)
Show SMILES Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/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+/m1/s1
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1.84E+3n/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)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50145860
PNG
(CHEMBL3764446)
Show SMILES Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/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-/m1/s1
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2.39E+3n/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)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50145861
PNG
(CHEMBL3765823)
Show SMILES Cc1c(N[C@@H]2CCCC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C15H19ClN2O/c1-10-12(7-6-11(9-17)14(10)16)18-13-5-3-4-8-15(13,2)19/h6-7,13,18-19H,3-5,8H2,1-2H3/t13-,15-/m1/s1
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>3.12E+3n/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)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50145860
PNG
(CHEMBL3764446)
Show SMILES Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/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-/m1/s1
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>7.01E+3n/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)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50145861
PNG
(CHEMBL3765823)
Show SMILES Cc1c(N[C@@H]2CCCC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C15H19ClN2O/c1-10-12(7-6-11(9-17)14(10)16)18-13-5-3-4-8-15(13,2)19/h6-7,13,18-19H,3-5,8H2,1-2H3/t13-,15-/m1/s1
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n/an/an/an/a 4.90n/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human androgen receptor expressed in mouse C2C12 cells cotransfected with GRE/ARE reporter plasmid assessed as receptor transacti...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
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
Show InChI InChI=1S/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+/m1/s1
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n/an/an/an/a 0.0398n/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human androgen receptor expressed in mouse C2C12 cells cotransfected with GRE/ARE reporter plasmid assessed as receptor transacti...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50145865
PNG
(CHEMBL3763337)
Show SMILES C[S+]([O-])c1ccc(cc1Cl)C(CC1CCCC1)c1[nH]c2ncccc2c1Cl
Show InChI InChI=1S/C21H22Cl2N2OS/c1-27(26)18-9-8-14(12-17(18)22)16(11-13-5-2-3-6-13)20-19(23)15-7-4-10-24-21(15)25-20/h4,7-10,12-13,16H,2-3,5-6,11H2,1H3,(H,24,25)
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n/an/an/an/a 1.26E+3n/an/an/an/a



Servier Research Institute of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glu...


J Med Chem 59: 687-706 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01594
BindingDB Entry DOI: 10.7270/Q2CF9S0F
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50145867
PNG
(CHEMBL3764630)
Show SMILES COC(=O)\C=C\c1cnc2[nH]c(cc2c1)C(=C\C1CCCC1)\c1ccc(c(Cl)c1)S(C)(=O)=O
Show InChI InChI=1S/C25H25ClN2O4S/c1-32-24(29)10-7-17-11-19-14-22(28-25(19)27-15-17)20(12-16-5-3-4-6-16)18-8-9-23(21(26)13-18)33(2,30)31/h7-16H,3-6H2,1-2H3,(H,27,28)/b10-7+,20-12+
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n/an/an/an/a 148n/an/an/an/a



Servier Research Institute of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glu...


J Med Chem 59: 687-706 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01594
BindingDB Entry DOI: 10.7270/Q2CF9S0F
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093011
PNG
(1-((2S,4R)-1-((S)-2-((S)-2-acetamido-2-cyclohexyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C35H46N4O7/c1-21(2)29(37-32(42)30(36-22(3)40)24-11-5-4-6-12-24)33(43)39-19-26(18-28(39)31(41)38-35(16-17-35)34(44)45)46-20-25-14-9-13-23-10-7-8-15-27(23)25/h7-10,13-15,21,24,26,28-30H,4-6,11-12,16-20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t26-,28+,29+,30+/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093020
PNG
(1-{[1-{2-[2-(4-Carboxy-butyrylamino)-2-cyclohexyl-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)CCCC(O)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C38H50N4O9/c1-23(2)32(40-35(47)33(25-11-4-3-5-12-25)39-30(43)16-9-17-31(44)45)36(48)42-21-27(20-29(42)34(46)41-38(18-19-38)37(49)50)51-22-26-14-8-13-24-10-6-7-15-28(24)26/h6-8,10,13-15,23,25,27,29,32-33H,3-5,9,11-12,16-22H2,1-2H3,(H,39,43)(H,40,47)(H,41,46)(H,44,45)(H,49,50)/t27-,29+,32+,33+/m1/s1
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n/an/a 900n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50093011
PNG
(1-((2S,4R)-1-((S)-2-((S)-2-acetamido-2-cyclohexyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C35H46N4O7/c1-21(2)29(37-32(42)30(36-22(3)40)24-11-5-4-6-12-24)33(43)39-19-26(18-28(39)31(41)38-35(16-17-35)34(44)45)46-20-25-14-9-13-23-10-7-8-15-27(23)25/h7-10,13-15,21,24,26,28-30H,4-6,11-12,16-20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t26-,28+,29+,30+/m1/s1
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n/an/a>6.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human leukocyte elastase (HLE)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093011
PNG
(1-((2S,4R)-1-((S)-2-((S)-2-acetamido-2-cyclohexyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C35H46N4O7/c1-21(2)29(37-32(42)30(36-22(3)40)24-11-5-4-6-12-24)33(43)39-19-26(18-28(39)31(41)38-35(16-17-35)34(44)45)46-20-25-14-9-13-23-10-7-8-15-27(23)25/h7-10,13-15,21,24,26,28-30H,4-6,11-12,16-20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t26-,28+,29+,30+/m1/s1
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n/an/a 5.40E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3 protease


J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
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
Show InChI InChI=1S/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-/m1/s1
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n/an/an/an/a 74n/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human androgen receptor expressed in mouse C2C12 cells cotransfected with GRE/ARE reporter plasmid assessed as receptor transacti...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145856
PNG
(CHEMBL3763743)
Show SMILES Oc1ccc(Oc2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H
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n/an/an/an/a 0.800n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Partial agonist activity at ERalpha in human MCF7:WS8 cells after 18 hrs by luciferase reporter gene assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145853
PNG
(CHEMBL3763811)
Show SMILES Oc1ccc2c(c(sc2c1)C(=O)c1ccc(cc1)C#C)-c1ccc(F)cc1
Show InChI InChI=1S/C23H13FO2S/c1-2-14-3-5-16(6-4-14)22(26)23-21(15-7-9-17(24)10-8-15)19-12-11-18(25)13-20(19)27-23/h1,3-13,25H
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n/an/an/an/a 5.30n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Partial agonist activity at ERalpha in human MCF7:WS8 cells after 18 hrs by luciferase reporter gene assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145859
PNG
(CHEMBL3763422)
Show SMILES Oc1ccc2c(c(Oc3ccc(F)c(F)c3)sc2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H11F3O2S/c21-12-3-1-11(2-4-12)19-15-7-5-13(24)9-18(15)26-20(19)25-14-6-8-16(22)17(23)10-14/h1-10,24H
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n/an/an/an/a 33n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145858
PNG
(CHEMBL3764615)
Show SMILES Oc1ccc2c(c(Oc3ccc(F)cc3)sc2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H12F2O2S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,23H
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n/an/an/an/a 37n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145856
PNG
(CHEMBL3763743)
Show SMILES Oc1ccc(Oc2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H
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n/an/an/an/a 0.800n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145855
PNG
(CHEMBL3765127)
Show SMILES Oc1ccc2c(c(sc2c1)C(=O)c1ccc(cc1)C#N)-c1ccc(F)cc1
Show InChI InChI=1S/C22H12FNO2S/c23-16-7-5-14(6-8-16)20-18-10-9-17(25)11-19(18)27-22(20)21(26)15-3-1-13(12-24)2-4-15/h1-11,25H
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n/an/an/an/a 59n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145854
PNG
(CHEMBL3765211)
Show SMILES Oc1ccc2c(c(sc2c1)C(=O)c1ccc(cc1)C(F)(F)F)-c1ccc(F)cc1
Show InChI InChI=1S/C22H12F4O2S/c23-15-7-3-12(4-8-15)19-17-10-9-16(27)11-18(17)29-21(19)20(28)13-1-5-14(6-2-13)22(24,25)26/h1-11,27H
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n/an/an/an/a 5.20n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145853
PNG
(CHEMBL3763811)
Show SMILES Oc1ccc2c(c(sc2c1)C(=O)c1ccc(cc1)C#C)-c1ccc(F)cc1
Show InChI InChI=1S/C23H13FO2S/c1-2-14-3-5-16(6-4-14)22(26)23-21(15-7-9-17(24)10-8-15)19-12-11-18(25)13-20(19)27-23/h1,3-13,25H
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n/an/an/an/a 5.30n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145852
PNG
(CHEMBL3764437)
Show SMILES Oc1ccc2c(c(sc2c1)C(=O)C1CCCCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C21H19FO2S/c22-15-8-6-13(7-9-15)19-17-11-10-16(23)12-18(17)25-21(19)20(24)14-4-2-1-3-5-14/h6-12,14,23H,1-5H2
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n/an/an/an/a 1n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093011
PNG
(1-((2S,4R)-1-((S)-2-((S)-2-acetamido-2-cyclohexyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C35H46N4O7/c1-21(2)29(37-32(42)30(36-22(3)40)24-11-5-4-6-12-24)33(43)39-19-26(18-28(39)31(41)38-35(16-17-35)34(44)45)46-20-25-14-9-13-23-10-7-8-15-27(23)25/h7-10,13-15,21,24,26,28-30H,4-6,11-12,16-20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t26-,28+,29+,30+/m1/s1
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n/an/a 390n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3 protease


J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093011
PNG
(1-((2S,4R)-1-((S)-2-((S)-2-acetamido-2-cyclohexyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C35H46N4O7/c1-21(2)29(37-32(42)30(36-22(3)40)24-11-5-4-6-12-24)33(43)39-19-26(18-28(39)31(41)38-35(16-17-35)34(44)45)46-20-25-14-9-13-23-10-7-8-15-27(23)25/h7-10,13-15,21,24,26,28-30H,4-6,11-12,16-20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t26-,28+,29+,30+/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against hepatitis C virus NS3 protease


J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145848
PNG
(CHEMBL3764439)
Show SMILES CN(C)c1ccc(cc1)C(=O)c1sc2cc(O)ccc2c1-c1ccc(F)cc1
Show InChI InChI=1S/C23H18FNO2S/c1-25(2)17-9-5-15(6-10-17)22(27)23-21(14-3-7-16(24)8-4-14)19-12-11-18(26)13-20(19)28-23/h3-13,26H,1-2H3
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n/an/an/an/a 31n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair