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Compile Data Set for Download or QSAR

Found 787 hits with Last Name = 'colwell' and Initial = 'lf'   
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50151798
PNG
(CHEMBL186877 | [6-(2,4-Dichloro-phenyl)-2-(3,5-dim...)
Show SMILES COc1cc(OC)cc(c1)-c1nc(N(C)C)c(CN(C)C)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H26Cl2N4O2/c1-28(2)13-19-21(18-8-7-15(24)11-20(18)25)26-22(27-23(19)29(3)4)14-9-16(30-5)12-17(10-14)31-6/h7-12H,13H2,1-6H3
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Dipeptidyl peptidase IV

Bioorg Med Chem Lett 14: 4759-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.099
BindingDB Entry DOI: 10.7270/Q2XK8F1Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153406
PNG
(CHEMBL366290 | Trifluoro-acetate3-{(R)-4-[4-((S)-1...)
Show SMILES CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O
Show InChI InChI=1S/C26H31F2N3O5S/c1-15(2)24(26(34)35)36-20-6-3-16(4-7-20)12-30-25(33)22-13-37-14-31(22)23(32)11-19(29)10-17-9-18(27)5-8-21(17)28/h3-9,15,19,22,24H,10-14,29H2,1-2H3,(H,30,33)(H,34,35)/p+1/t19?,22-,24-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153384
PNG
(CHEMBL364102 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H33F2N3O5/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1
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n/an/a 0.480n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153395
PNG
(CHEMBL364140 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccc(cc2F)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C28H33F4N3O5/c1-16(2)25(27(38)39)40-21-9-5-17(6-10-21)15-34-26(37)23-4-3-11-35(23)24(36)14-20(33)12-18-7-8-19(13-22(18)29)28(30,31)32/h5-10,13,16,20,23,25H,3-4,11-12,14-15,33H2,1-2H3,(H,34,37)(H,38,39)/p+1/t20?,23-,25+/m0/s1
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n/an/a 0.830n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERalpha by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153412
PNG
(CHEMBL184527 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(Cl)ccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H33ClFN3O5/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153398
PNG
(CHEMBL364103 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)c(F)cc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H32F3N3O5/c1-15(2)25(27(36)37)38-19-7-5-16(6-8-19)14-32-26(35)23-4-3-9-33(23)24(34)12-18(31)10-17-11-21(29)22(30)13-20(17)28/h5-8,11,13,15,18,23,25H,3-4,9-10,12,14,31H2,1-2H3,(H,32,35)(H,36,37)/p+1/t18?,23-,25+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153415
PNG
(CHEMBL366048 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccc(F)cc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H33ClFN3O5/c1-16(2)25(27(35)36)37-21-9-5-17(6-10-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)12-18-7-8-19(29)13-22(18)28/h5-10,13,16,20,23,25H,3-4,11-12,14-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153396
PNG
(CHEMBL364100 | Trifluoro-acetate3-{(S)-2-[4-((S)-1...)
Show SMILES CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H34FN3O5/c1-17(2)25(27(34)35)36-21-11-9-18(10-12-21)16-30-26(33)23-8-5-13-31(23)24(32)15-20(29)14-19-6-3-4-7-22(19)28/h3-4,6-7,9-12,17,20,23,25H,5,8,13-16,29H2,1-2H3,(H,30,33)(H,34,35)/p+1/t20?,23-,25-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189077
PNG
((+/-)-6-bromo-9a-butyl-8,9,9a,10-tetrahydro-3H-1,2...)
Show SMILES CCCCC12Cc3c(ccc4nn[nH]c34)C1=C(Br)C(=O)CC2 |t:18|
Show InChI InChI=1S/C17H18BrN3O/c1-2-3-7-17-8-6-13(22)15(18)14(17)10-4-5-12-16(11(10)9-17)20-21-19-12/h4-5H,2-3,6-9H2,1H3,(H,19,20,21)
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189069
PNG
((S)(-)-9a-butyl-6-thiophen-2-yl-8,9,9a,10-tetrahyd...)
Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(c1cccs1)C(=O)CC2 |t:18|
Show InChI InChI=1S/C21H21N3OS/c1-2-3-9-21-10-8-16(25)18(17-5-4-11-26-17)19(21)13-6-7-15-20(14(13)12-21)23-24-22-15/h4-7,11H,2-3,8-10,12H2,1H3,(H,22,23,24)/t21-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189067
PNG
((S)-9a-butyl-6-trifluoromethyl-8,9,9a,10-tetrahydr...)
Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(C(=O)CC2)C(F)(F)F |c:18|
Show InChI InChI=1S/C18H18F3N3O/c1-2-3-7-17-8-6-13(25)15(18(19,20)21)14(17)10-4-5-12-16(11(10)9-17)23-24-22-12/h4-5H,2-3,6-9H2,1H3,(H,22,23,24)/t17-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153403
PNG
(CHEMBL365837 | Trifluoro-acetate3-{(S)-2-[4-(1-car...)
Show SMILES CC(C)C(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H34FN3O5/c1-17(2)25(27(34)35)36-21-11-9-18(10-12-21)16-30-26(33)23-8-5-13-31(23)24(32)15-20(29)14-19-6-3-4-7-22(19)28/h3-4,6-7,9-12,17,20,23,25H,5,8,13-16,29H2,1-2H3,(H,30,33)(H,34,35)/p+1/t20?,23-,25?/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189078
PNG
((S)(-)-9a-Butyl-6-ethyl-8,9,9a,10-tetrahydro-3H-1,...)
Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(CC)C(=O)CC2 |t:18|
Show InChI InChI=1S/C19H23N3O/c1-3-5-9-19-10-8-16(23)12(4-2)17(19)13-6-7-15-18(14(13)11-19)21-22-20-15/h6-7H,3-5,8-11H2,1-2H3,(H,20,21,22)/t19-/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153418
PNG
(CHEMBL365838 | Trifluoro-acetate3-{(S)-2-[4-(1-car...)
Show SMILES CCCCC(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O
Show InChI InChI=1S/C28H36FN3O5/c1-2-3-10-25(28(35)36)37-22-13-11-19(12-14-22)18-31-27(34)24-9-6-15-32(24)26(33)17-21(30)16-20-7-4-5-8-23(20)29/h4-5,7-8,11-14,21,24-25H,2-3,6,9-10,15-18,30H2,1H3,(H,31,34)(H,35,36)/p+1/t21?,24-,25?/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189082
PNG
((S)(-)-6-bromo-9a-butyl-8,9,9a,10-tetrahydro-3H-1,...)
Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(Br)C(=O)CC2 |t:18|
Show InChI InChI=1S/C17H18BrN3O/c1-2-3-7-17-8-6-13(22)15(18)14(17)10-4-5-12-16(11(10)9-17)20-21-19-12/h4-5H,2-3,6-9H2,1H3,(H,19,20,21)/t17-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189080
PNG
((S)(-)-6,9a-diethyl-8,9,9a,10-tetrahydro-3H-1,2,3-...)
Show SMILES CCC1=C2c3ccc4nn[nH]c4c3C[C@]2(CC)CCC1=O |c:2|
Show InChI InChI=1S/C17H19N3O/c1-3-10-14(21)7-8-17(4-2)9-12-11(15(10)17)5-6-13-16(12)19-20-18-13/h5-6H,3-4,7-9H2,1-2H3,(H,18,19,20)/t17-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153409
PNG
(CHEMBL365010 | Trifluoro-acetate3-{(S)-2-[4-(1-car...)
Show SMILES CCC(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O
Show InChI InChI=1S/C26H32FN3O5/c1-2-23(26(33)34)35-20-11-9-17(10-12-20)16-29-25(32)22-8-5-13-30(22)24(31)15-19(28)14-18-6-3-4-7-21(18)27/h3-4,6-7,9-12,19,22-23H,2,5,8,13-16,28H2,1H3,(H,29,32)(H,33,34)/p+1/t19?,22-,23?/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189076
PNG
(9a-butyl-6-furan-2-yl-8,9,9a,10-tetrahydro-3H-1,2,...)
Show SMILES CCCCC12Cc3c(ccc4nn[nH]c34)C1=C(c1ccco1)C(=O)CC2 |t:18|
Show InChI InChI=1S/C21H21N3O2/c1-2-3-9-21-10-8-16(25)18(17-5-4-11-26-17)19(21)13-6-7-15-20(14(13)12-21)23-24-22-15/h4-7,11H,2-3,8-10,12H2,1H3,(H,22,23,24)
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n/an/a 7.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153382
PNG
(CHEMBL183289 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(O)=O
Show InChI InChI=1S/C27H30F5N3O5/c1-13(2)25(27(38)39)40-16-7-5-14(6-8-16)12-34-26(37)18-4-3-9-35(18)19(36)11-15(33)10-17-20(28)22(30)24(32)23(31)21(17)29/h5-8,13,15,18,25H,3-4,9-12,33H2,1-2H3,(H,34,37)(H,38,39)/p+1/t15?,18-,25+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153413
PNG
(CHEMBL184177 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)c(cc2F)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C28H32F5N3O5/c1-15(2)25(27(39)40)41-19-7-5-16(6-8-19)14-35-26(38)23-4-3-9-36(23)24(37)12-18(34)10-17-11-22(30)20(13-21(17)29)28(31,32)33/h5-8,11,13,15,18,23,25H,3-4,9-10,12,14,34H2,1-2H3,(H,35,38)(H,39,40)/p+1/t18?,23-,25+/m0/s1
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n/an/a 9.5n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153411
PNG
(CHEMBL365836 | Trifluoro-acetate3-{(S)-2-[4-(1-car...)
Show SMILES CCCC(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H34FN3O5/c1-2-6-24(27(34)35)36-21-12-10-18(11-13-21)17-30-26(33)23-9-5-14-31(23)25(32)16-20(29)15-19-7-3-4-8-22(19)28/h3-4,7-8,10-13,20,23-24H,2,5-6,9,14-17,29H2,1H3,(H,30,33)(H,34,35)/p+1/t20?,23-,24?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189083
PNG
((S)(-)-9a-Ethyl-6-trifluoromethyl-8,9,9a,10-tetrah...)
Show SMILES CC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(C(=O)CC2)C(F)(F)F |c:16|
Show InChI InChI=1S/C16H14F3N3O/c1-2-15-6-5-11(23)13(16(17,18)19)12(15)8-3-4-10-14(9(8)7-15)21-22-20-10/h3-4H,2,5-7H2,1H3,(H,20,21,22)/t15-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189088
PNG
(9a-ethyl-6-propyl-8,9,9a,10-tetrahydro-3H-1,2,3-tr...)
Show SMILES CCCC1=C2c3ccc4nn[nH]c4c3CC2(CC)CCC1=O |c:3|
Show InChI InChI=1S/C18H21N3O/c1-3-5-12-15(22)8-9-18(4-2)10-13-11(16(12)18)6-7-14-17(13)20-21-19-14/h6-7H,3-5,8-10H2,1-2H3,(H,19,20,21)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189079
PNG
(9a-ethyl-6-(4-hydroxy-phenyl)-8,9,9a,10-tetrahydro...)
Show SMILES CCC12Cc3c(ccc4nn[nH]c34)C1=C(C(=O)CC2)c1ccc(O)cc1 |c:16|
Show InChI InChI=1S/C21H19N3O2/c1-2-21-10-9-17(26)18(12-3-5-13(25)6-4-12)19(21)14-7-8-16-20(15(14)11-21)23-24-22-16/h3-8,25H,2,9-11H2,1H3,(H,22,23,24)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153400
PNG
(CHEMBL366286 | Trifluoro-acetate3-{(S)-2-[4-((S)-1...)
Show SMILES C[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O
Show InChI InChI=1S/C25H30FN3O5/c1-16(25(32)33)34-20-10-8-17(9-11-20)15-28-24(31)22-7-4-12-29(22)23(30)14-19(27)13-18-5-2-3-6-21(18)26/h2-3,5-6,8-11,16,19,22H,4,7,12-15,27H2,1H3,(H,28,31)(H,32,33)/p+1/t16-,19?,22-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153402
PNG
(CHEMBL184630 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(ccc2F)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C28H33F4N3O5/c1-16(2)25(27(38)39)40-21-8-5-17(6-9-21)15-34-26(37)23-4-3-11-35(23)24(36)14-20(33)13-18-12-19(28(30,31)32)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,33H2,1-2H3,(H,34,37)(H,38,39)/p+1/t20?,23-,25+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153405
PNG
(CHEMBL365231 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H34FN3O5/c1-17(2)25(27(34)35)36-21-11-9-18(10-12-21)16-30-26(33)23-8-5-13-31(23)24(32)15-20(29)14-19-6-3-4-7-22(19)28/h3-4,6-7,9-12,17,20,23,25H,5,8,13-16,29H2,1-2H3,(H,30,33)(H,34,35)/p+1/t20?,23-,25+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50151832
PNG
(2-{(R)-4-[3-Amino-4-((R)-2-fluoro-phenyl)-butyryl]...)
Show SMILES CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN([C@H](Cc3ccccc3)C2)C(=O)C[C@H](N)Cc2ccccc2F)c1
Show InChI InChI=1S/C30H36FN5O4S/c1-41(39,40)34-26-12-7-11-25(19-26)33-29(37)21-35-14-15-36(27(20-35)16-22-8-3-2-4-9-22)30(38)18-24(32)17-23-10-5-6-13-28(23)31/h2-13,19,24,27,34H,14-18,20-21,32H2,1H3,(H,33,37)/t24-,27-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Dipeptidyl-peptidase IV

Bioorg Med Chem Lett 14: 4763-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.065
BindingDB Entry DOI: 10.7270/Q2ST7PBF
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189072
PNG
(6-ethyl-9a-propyl-8,9,9a,10-tetrahydro-3H-1,2,3-tr...)
Show SMILES CCCC12Cc3c(ccc4nn[nH]c34)C1=C(CC)C(=O)CC2 |t:17|
Show InChI InChI=1S/C18H21N3O/c1-3-8-18-9-7-15(22)11(4-2)16(18)12-5-6-14-17(13(12)10-18)20-21-19-14/h5-6H,3-4,7-10H2,1-2H3,(H,19,20,21)
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153388
PNG
(CHEMBL364101 | Trifluoro-acetate1-benzyl-3-{(S)-2-...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C27H35N3O5/c1-18(2)25(27(33)34)35-22-12-10-20(11-13-22)17-29-26(32)23-9-6-14-30(23)24(31)16-21(28)15-19-7-4-3-5-8-19/h3-5,7-8,10-13,18,21,23,25H,6,9,14-17,28H2,1-2H3,(H,29,32)(H,33,34)/p+1/t21?,23-,25+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189085
PNG
(6,9a-diethyl-8,9,9a,10-tetrahydro-3H-1,2,3-triaza-...)
Show SMILES CCC1=C2c3ccc4nn[nH]c4c3CC2(CC)CCC1=O |c:2|
Show InChI InChI=1S/C17H19N3O/c1-3-10-14(21)7-8-17(4-2)9-12-11(15(10)17)5-6-13-16(12)19-20-18-13/h5-6H,3-4,7-9H2,1-2H3,(H,18,19,20)
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153419
PNG
(CHEMBL183736 | Trifluoro-acetate3-{(S)-2-[4-(1-car...)
Show SMILES CC(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O
Show InChI InChI=1S/C25H30FN3O5/c1-16(25(32)33)34-20-10-8-17(9-11-20)15-28-24(31)22-7-4-12-29(22)23(30)14-19(27)13-18-5-2-3-6-21(18)26/h2-3,5-6,8-11,16,19,22H,4,7,12-15,27H2,1H3,(H,28,31)(H,32,33)/p+1/t16?,19?,22-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50151840
PNG
((R)-3-Amino-1-((R)-2-benzyl-piperazin-1-yl)-4-(2,4...)
Show SMILES N[C@@H](CC(=O)N1CCNC[C@H]1Cc1ccccc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C21H24F3N3O/c22-18-12-20(24)19(23)10-15(18)9-16(25)11-21(28)27-7-6-26-13-17(27)8-14-4-2-1-3-5-14/h1-5,10,12,16-17,26H,6-9,11,13,25H2/t16-,17-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Dipeptidyl-peptidase IV

Bioorg Med Chem Lett 14: 4763-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.065
BindingDB Entry DOI: 10.7270/Q2ST7PBF
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50091786
PNG
(4-[4-(3,4-Difluoro-phenyl)-thiazol-2-yl]-N-{4-[2-(...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(F)c(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C30H26F2N4O3S2/c31-26-12-7-22(16-27(26)32)28-19-40-30(35-28)21-5-10-25(11-6-21)41(38,39)36-24-8-3-20(4-9-24)13-15-34-18-29(37)23-2-1-14-33-17-23/h1-12,14,16-17,19,29,34,36-37H,13,15,18H2/t29-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) cells expressing human beta-3 receptor

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189071
PNG
(6,9a-dipropyl-8,9,9a,10-tetrahydro-3H-1,2,3-triaza...)
Show SMILES CCCC1=C2c3ccc4nn[nH]c4c3CC2(CCC)CCC1=O |c:3|
Show InChI InChI=1S/C19H23N3O/c1-3-5-13-16(23)8-10-19(9-4-2)11-14-12(17(13)19)6-7-15-18(14)21-22-20-15/h6-7H,3-5,8-11H2,1-2H3,(H,20,21,22)
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189087
PNG
(9a-ethyl-6-methyl-8,9,9a,10-tetrahydro-3H-1,2,3-tr...)
Show SMILES CCC12Cc3c(ccc4nn[nH]c34)C1=C(C)C(=O)CC2 |t:16|
Show InChI InChI=1S/C16H17N3O/c1-3-16-7-6-13(20)9(2)14(16)10-4-5-12-15(11(10)8-16)18-19-17-12/h4-5H,3,6-8H2,1-2H3,(H,17,18,19)
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189086
PNG
(9a-butyl-6-methyl-8,9,9a,10-tetrahydro-3H-1,2,3-tr...)
Show SMILES CCCCC12Cc3c(ccc4nn[nH]c34)C1=C(C)C(=O)CC2 |t:18|
Show InChI InChI=1S/C18H21N3O/c1-3-4-8-18-9-7-15(22)11(2)16(18)12-5-6-14-17(13(12)10-18)20-21-19-14/h5-6H,3-4,7-10H2,1-2H3,(H,19,20,21)
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092646
PNG
(CHEMBL331744 | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-e...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(OC(F)(F)F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O4S2/c32-31(33,34)42-26-11-5-22(6-12-26)28-20-43-30(37-28)23-7-13-27(14-8-23)44(40,41)38-25-9-3-21(4-10-25)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]-...

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50151828
PNG
(2-{(R)-4-[(R)-3-Amino-4-(3,4-difluoro-phenyl)-buty...)
Show SMILES CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN([C@H](Cc3ccccc3)C2)C(=O)C[C@H](N)Cc2ccc(F)c(F)c2)c1
Show InChI InChI=1S/C30H35F2N5O4S/c1-42(40,41)35-25-9-5-8-24(18-25)34-29(38)20-36-12-13-37(26(19-36)15-21-6-3-2-4-7-21)30(39)17-23(33)14-22-10-11-27(31)28(32)16-22/h2-11,16,18,23,26,35H,12-15,17,19-20,33H2,1H3,(H,34,38)/t23-,26-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Dipeptidyl-peptidase IV

Bioorg Med Chem Lett 14: 4763-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.065
BindingDB Entry DOI: 10.7270/Q2ST7PBF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153417
PNG
(CHEMBL366047 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)ccc2C)cc1)C(O)=O
Show InChI InChI=1S/C28H36FN3O5/c1-17(2)26(28(35)36)37-23-10-7-19(8-11-23)16-31-27(34)24-5-4-12-32(24)25(33)15-22(30)14-20-13-21(29)9-6-18(20)3/h6-11,13,17,22,24,26H,4-5,12,14-16,30H2,1-3H3,(H,31,34)(H,35,36)/p+1/t22?,24-,26+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50151836
PNG
(2-{4-[(R)-3-Amino-4-(2-fluoro-phenyl)-butyryl]-3-b...)
Show SMILES CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(Cc3ccccc3)C2)C(=O)C[C@H](N)Cc2ccccc2F)c1
Show InChI InChI=1S/C30H36FN5O4S/c1-41(39,40)34-26-12-7-11-25(19-26)33-29(37)21-35-14-15-36(27(20-35)16-22-8-3-2-4-9-22)30(38)18-24(32)17-23-10-5-6-13-28(23)31/h2-13,19,24,27,34H,14-18,20-21,32H2,1H3,(H,33,37)/t24-,27?/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Dipeptidyl-peptidase IV

Bioorg Med Chem Lett 14: 4763-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.065
BindingDB Entry DOI: 10.7270/Q2ST7PBF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50189069
PNG
((S)(-)-9a-butyl-6-thiophen-2-yl-8,9,9a,10-tetrahyd...)
Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(c1cccs1)C(=O)CC2 |t:18|
Show InChI InChI=1S/C21H21N3OS/c1-2-3-9-21-10-8-16(25)18(17-5-4-11-26-17)19(21)13-6-7-15-20(14(13)12-21)23-24-22-15/h4-7,11H,2-3,8-10,12H2,1H3,(H,22,23,24)/t21-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERalpha by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153389
PNG
(CHEMBL183060 | Trifluoro-acetate3-[(R)-4-(4-carbox...)
Show SMILES [NH3+]C(CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(O)=O)cc1)Cc1ccccc1F
Show InChI InChI=1S/C23H26FN3O4S/c24-19-4-2-1-3-17(19)10-18(25)11-21(28)27-14-32-13-20(27)23(31)26-12-16-7-5-15(6-8-16)9-22(29)30/h1-8,18,20H,9-14,25H2,(H,26,31)(H,29,30)/p+1/t18?,20-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153401
PNG
(CHEMBL184346 | Trifluoro-acetate1-(2-fluoro-benzyl...)
Show SMILES [NH3+]C(CC(=O)N1CCC[C@H]1C(=O)NCCCCc1nnn[nH]1)Cc1ccccc1F
Show InChI InChI=1S/C20H28FN7O2/c21-16-7-2-1-6-14(16)12-15(22)13-19(29)28-11-5-8-17(28)20(30)23-10-4-3-9-18-24-26-27-25-18/h1-2,6-7,15,17H,3-5,8-13,22H2,(H,23,30)(H,24,25,26,27)/p+1/t15?,17-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189081
PNG
(6-butyl-9a-ethyl-8,9,9a,10-tetrahydro-3H-1,2,3-tri...)
Show SMILES CCCCC1=C2c3ccc4nn[nH]c4c3CC2(CC)CCC1=O |c:4|
Show InChI InChI=1S/C19H23N3O/c1-3-5-6-13-16(23)9-10-19(4-2)11-14-12(17(13)19)7-8-15-18(14)21-22-20-15/h7-8H,3-6,9-11H2,1-2H3,(H,20,21,22)
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n/an/a 43n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50189089
PNG
(6-bromo-9a-propyl-8,9,9a,10-tetrahydro-3H-1,2,3-tr...)
Show SMILES CCCC12Cc3c(ccc4nn[nH]c34)C1=C(Br)C(=O)CC2 |t:17|
Show InChI InChI=1S/C16H16BrN3O/c1-2-6-16-7-5-12(21)14(17)13(16)9-3-4-11-15(10(9)8-16)19-20-18-11/h3-4H,2,5-8H2,1H3,(H,18,19,20)
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n/an/a 43n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50151842
PNG
(2-{4-[3-Amino-4-((R)-3,4-difluoro-phenyl)-butyryl]...)
Show SMILES CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(Cc3ccccc3)C2)C(=O)C[C@H](N)Cc2ccc(F)c(F)c2)c1
Show InChI InChI=1S/C30H35F2N5O4S/c1-42(40,41)35-25-9-5-8-24(18-25)34-29(38)20-36-12-13-37(26(19-36)15-21-6-3-2-4-7-21)30(39)17-23(33)14-22-10-11-27(31)28(32)16-22/h2-11,16,18,23,26,35H,12-15,17,19-20,33H2,1H3,(H,34,38)/t23-,26?/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Dipeptidyl-peptidase IV

Bioorg Med Chem Lett 14: 4763-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.065
BindingDB Entry DOI: 10.7270/Q2ST7PBF
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092645
PNG
((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) cells expressing human beta-3 receptor

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
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