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Compile Data Set for Download or QSAR

Found 1677 hits with Last Name = 'metzger' and Initial = 'j'   
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
Bombesin


(RAT)
BDBM50336889
PNG
((2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]...)
Show SMILES O[C@@](Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)-n1cccn1)C(F)(F)F |r|
Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]Bag-3 from rat BRS-3


ACS Med Chem Lett 2: 43-47 (2011)


Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126919
PNG
(CHEMBL3629114)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3c(C(O)=O)c4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1 |r|
Show InChI InChI=1/C30H25Cl2N5O3/c1-17-8-9-24-21(12-17)26(29(39)40)25-10-11-30(15-36(24)25,19-6-4-3-5-7-19)34-28(38)27-22(31)13-20(14-23(27)32)37-16-33-18(2)35-37/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,34,38)(H,39,40)/t30-/s2
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126916
PNG
(CHEMBL3629111)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(O)=O)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H24ClN5O3/c1-18-7-10-24-22(13-18)26(28(37)38)25-11-12-29(15-35(24)25,19-5-3-2-4-6-19)33-27(36)21-9-8-20(14-23(21)30)34-16-31-32-17-34/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,33,36)(H,37,38)/t29-/s2
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Bombesin


(RAT)
BDBM50336889
PNG
((2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]...)
Show SMILES O[C@@](Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)-n1cccn1)C(F)(F)F |r|
Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]Bag-3 from rat BRS-3


ACS Med Chem Lett 2: 43-47 (2011)


Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126872
PNG
(CHEMBL3628964)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(\C=C\C(O)=O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C31H25Cl2N5O3/c1-19-7-9-26-23(13-19)22(8-10-28(39)40)27-11-12-31(16-38(26)27,20-5-3-2-4-6-20)36-30(41)29-24(32)14-21(15-25(29)33)37-17-34-35-18-37/h2-10,13-15,17-18H,11-12,16H2,1H3,(H,36,41)(H,39,40)/b10-8+/t31-/s2
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126956
PNG
(CHEMBL3628961)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(N)=O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H24Cl2N6O2/c1-17-7-8-23-20(11-17)25(27(32)38)24-9-10-29(14-37(23)24,18-5-3-2-4-6-18)35-28(39)26-21(30)12-19(13-22(26)31)36-15-33-34-16-36/h2-8,11-13,15-16H,9-10,14H2,1H3,(H2,32,38)(H,35,39)/t29-/s2
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50174298
PNG
(3-(4-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)bicy...)
Show SMILES Cn1c(nnc1C12CCC(CC1)(CC2)c1nc(no1)-c1ccc(F)cc1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C26H23F4N5O/c1-35-21(18-4-2-3-5-19(18)26(28,29)30)32-33-22(35)24-10-13-25(14-11-24,15-12-24)23-31-20(34-36-23)16-6-8-17(27)9-7-16/h2-9H,10-15H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1


Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126913
PNG
(CHEMBL3628966)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(-c3cncc(N)c3)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C33H27Cl2N7O/c1-20-7-8-28-25(11-20)30(21-12-23(36)16-37-15-21)29-9-10-33(17-42(28)29,22-5-3-2-4-6-22)40-32(43)31-26(34)13-24(14-27(31)35)41-18-38-39-19-41/h2-8,11-16,18-19H,9-10,17,36H2,1H3,(H,40,43)/t33-/s2
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1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Mus musculus)
BDBM50336889
PNG
((2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]...)
Show SMILES O[C@@](Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)-n1cccn1)C(F)(F)F |r|
Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]Bag-3 from mouse BRS-3


ACS Med Chem Lett 2: 43-47 (2011)


Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126949
PNG
(CHEMBL3628954)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2cccc(C)c2)c(Cl)c1 |r|
Show InChI InChI=1/C29H26Cl2N6O/c1-17-5-4-6-20(11-17)29(10-9-25-22(14-29)26-8-7-18(2)15-36(26)35-25)33-28(38)27-23(30)12-21(13-24(27)31)37-16-32-19(3)34-37/h4-8,11-13,15-16H,9-10,14H2,1-3H3,(H,33,38)/t29-/s2
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1.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126941
PNG
(CHEMBL3628838)
Show SMILES Cc1ncn(n1)-c1ccc(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2cccc(C)c2)c(Cl)c1 |r|
Show InChI InChI=1/C29H27ClN6O/c1-18-5-4-6-21(13-18)29(12-11-26-24(15-29)27-10-7-19(2)16-35(27)34-26)32-28(37)23-9-8-22(14-25(23)30)36-17-31-20(3)33-36/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,32,37)/t29-/s2
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2.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126912
PNG
(CHEMBL3628965)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(-c3nn[nH]n3)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H23Cl2N9O/c1-17-7-8-23-20(11-17)25(27-35-37-38-36-27)24-9-10-29(14-40(23)24,18-5-3-2-4-6-18)34-28(41)26-21(30)12-19(13-22(26)31)39-15-32-33-16-39/h2-8,11-13,15-16H,9-10,14H2,1H3,(H,34,41)(H,35,36,37,38)/t29-/s2
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2.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126855
PNG
(CHEMBL3628962)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(\C=N\O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H24Cl2N6O2/c1-18-7-8-25-21(11-18)22(14-34-39)26-9-10-29(15-37(25)26,19-5-3-2-4-6-19)35-28(38)27-23(30)12-20(13-24(27)31)36-16-32-33-17-36/h2-8,11-14,16-17,39H,9-10,15H2,1H3,(H,35,38)/b34-14+/t29-/s2
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2.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126917
PNG
(CHEMBL3629112)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(O)=O)c2c1)(NC(=O)c1ncc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C28H23ClN6O3/c1-17-7-8-22-20(11-17)24(27(37)38)23-9-10-28(14-35(22)23,18-5-3-2-4-6-18)33-26(36)25-21(29)12-19(13-30-25)34-15-31-32-16-34/h2-8,11-13,15-16H,9-10,14H2,1H3,(H,33,36)(H,37,38)/t28-/s2
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2.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126915
PNG
(CHEMBL3629110)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(N)=O)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H25ClN6O2/c1-18-7-10-24-22(13-18)26(27(31)37)25-11-12-29(15-36(24)25,19-5-3-2-4-6-19)34-28(38)21-9-8-20(14-23(21)30)35-16-32-33-17-35/h2-10,13-14,16-17H,11-12,15H2,1H3,(H2,31,37)(H,34,38)/t29-/s2
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2.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126926
PNG
(CHEMBL3628835)
Show SMILES Cc1ncn(n1)-c1ccc(C(=O)N[C@@]2(CCc3c(CCC(O)=O)c4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1 |r|
Show InChI InChI=1/C32H30ClN5O3/c1-20-8-12-28-26(16-20)24(11-13-30(39)40)29-14-15-32(18-37(28)29,22-6-4-3-5-7-22)35-31(41)25-10-9-23(17-27(25)33)38-19-34-21(2)36-38/h3-10,12,16-17,19H,11,13-15,18H2,1-2H3,(H,35,41)(H,39,40)/t32-/s2
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2.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126856
PNG
(CHEMBL3628963)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(CC(O)=O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C30H25Cl2N5O3/c1-18-7-8-25-21(11-18)22(14-27(38)39)26-9-10-30(15-37(25)26,19-5-3-2-4-6-19)35-29(40)28-23(31)12-20(13-24(28)32)36-16-33-34-17-36/h2-8,11-13,16-17H,9-10,14-15H2,1H3,(H,35,40)(H,38,39)/t30-/s2
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2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126942
PNG
(CHEMBL3628947)
Show SMILES COc1cccc(c1)[C@]1(CCc2nn3cc(C)ccc3c2C1)NC(=O)c1ccc(cc1Cl)-n1cnc(C)n1 |r|
Show InChI InChI=1/C29H27ClN6O2/c1-18-7-10-27-24-15-29(12-11-26(24)34-35(27)16-18,20-5-4-6-22(13-20)38-3)32-28(37)23-9-8-21(14-25(23)30)36-17-31-19(2)33-36/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,32,37)/t29-/s2
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126944
PNG
(CHEMBL3628949)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2cccc(Cl)c2)c(Cl)c1 |r|
Show InChI InChI=1/C28H23Cl3N6O/c1-16-6-7-25-21-13-28(18-4-3-5-19(29)10-18,9-8-24(21)35-36(25)14-16)33-27(38)26-22(30)11-20(12-23(26)31)37-15-32-17(2)34-37/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,33,38)/t28-/s2
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3.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM50336889
PNG
((2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]...)
Show SMILES O[C@@](Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)-n1cccn1)C(F)(F)F |r|
Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin (6-14) from human BRS-3


ACS Med Chem Lett 2: 43-47 (2011)


Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50340378
PNG
(3-(4-(2-(ethylsulfonyl)ethyl)bicyclo[2.2.2]octan-1...)
Show SMILES CCS(=O)(=O)CCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
Show InChI InChI=1S/C22H28F3N3O2S/c1-3-31(29,30)15-14-20-8-11-21(12-9-20,13-10-20)19-27-26-18(28(19)2)16-6-4-5-7-17(16)22(23,24)25/h4-7H,3,8-15H2,1-2H3
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3.90n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1


Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126946
PNG
(CHEMBL3628951)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2ccc(F)cc2)c(Cl)c1 |r|
Show InChI InChI=1/C28H23Cl2FN6O/c1-16-3-8-25-21-13-28(18-4-6-19(31)7-5-18,10-9-24(21)35-36(25)14-16)33-27(38)26-22(29)11-20(12-23(26)30)37-15-32-17(2)34-37/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,33,38)/t28-/s2
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4.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126945
PNG
(CHEMBL3628950)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2cccc(c2)C(F)(F)F)c(Cl)c1 |r|
Show InChI InChI=1/C29H23Cl2F3N6O/c1-16-6-7-25-21-13-28(9-8-24(21)38-39(25)14-16,18-4-3-5-19(10-18)29(32,33)34)36-27(41)26-22(30)11-20(12-23(26)31)40-15-35-17(2)37-40/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,36,41)/t28-/s2
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4.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126948
PNG
(CHEMBL3628953)
Show SMILES CC(C)n1cc(nn1)[C@]1(CCc2nn3cc(C)ccc3c2C1)NC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1 |r|
Show InChI InChI=1/C27H27Cl2N9O/c1-15(2)36-13-24(32-35-36)27(8-7-22-19(11-27)23-6-5-16(3)12-37(23)34-22)31-26(39)25-20(28)9-18(10-21(25)29)38-14-30-17(4)33-38/h5-6,9-10,12-15H,7-8,11H2,1-4H3,(H,31,39)/t27-/s2
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126955
PNG
(CHEMBL3628960)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C#N)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H22Cl2N6O/c1-18-7-8-25-21(11-18)22(14-32)26-9-10-29(15-37(25)26,19-5-3-2-4-6-19)35-28(38)27-23(30)12-20(13-24(27)31)36-16-33-34-17-36/h2-8,11-13,16-17H,9-10,15H2,1H3,(H,35,38)/t29-/s2
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5.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126914
PNG
(CHEMBL3629109)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(O)C(F)(F)F)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C30H24Cl2F3N5O2/c1-17-7-8-23-20(11-17)25(27(41)30(33,34)35)24-9-10-29(14-40(23)24,18-5-3-2-4-6-18)38-28(42)26-21(31)12-19(13-22(26)32)39-15-36-37-16-39/h2-8,11-13,15-16,27,41H,9-10,14H2,1H3,(H,38,42)/t27?,29-/s2
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5.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126923
PNG
(CHEMBL3628832)
Show SMILES Cc1ncn(n1)-c1ccc(C(=O)N[C@@]2(CCc3nc4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1 |r|
Show InChI InChI=1/C28H25ClN6O/c1-18-8-11-25-24(14-18)31-26-12-13-28(16-34(25)26,20-6-4-3-5-7-20)32-27(36)22-10-9-21(15-23(22)29)35-17-30-19(2)33-35/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,32,36)/t28-/s2
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5.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126952
PNG
(CHEMBL3628957)
Show SMILES Cc1c2CC[C@](Cn2c2ccc(C)cc12)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H25Cl2N5O/c1-18-8-9-26-22(12-18)19(2)25-10-11-29(15-36(25)26,20-6-4-3-5-7-20)34-28(37)27-23(30)13-21(14-24(27)31)35-16-32-33-17-35/h3-9,12-14,16-17H,10-11,15H2,1-2H3,(H,34,37)/t29-/s2
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6.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126943
PNG
(CHEMBL3628948)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2cccc(F)c2)c(Cl)c1 |r|
Show InChI InChI=1/C28H23Cl2FN6O/c1-16-6-7-25-21-13-28(18-4-3-5-19(31)10-18,9-8-24(21)35-36(25)14-16)33-27(38)26-22(29)11-20(12-23(26)30)37-15-32-17(2)34-37/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,33,38)/t28-/s2
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6.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126922
PNG
(CHEMBL3628831)
Show SMILES Cc1ncn(n1)-c1ccc(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2ccccc2)c(Cl)c1 |r|
Show InChI InChI=1/C28H25ClN6O/c1-18-8-11-26-23-15-28(20-6-4-3-5-7-20,13-12-25(23)33-34(26)16-18)31-27(36)22-10-9-21(14-24(22)29)35-17-30-19(2)32-35/h3-11,14,16-17H,12-13,15H2,1-2H3,(H,31,36)/t28-/s2
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6.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50435691
PNG
(CHEMBL2391968)
Show SMILES Cn1c(nnc1C12CCC(CC1)(CC2)c1noc(n1)C(C)(F)F)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C22H22F5N5O/c1-19(23,24)18-28-16(31-33-18)20-7-10-21(11-8-20,12-9-20)17-30-29-15(32(17)2)13-5-3-4-6-14(13)22(25,26)27/h3-6H,7-12H2,1-2H3
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7n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1


Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126953
PNG
(CHEMBL3628958)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C3CC3)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C31H27Cl2N5O/c1-19-7-10-26-23(13-19)28(20-8-9-20)27-11-12-31(16-38(26)27,21-5-3-2-4-6-21)36-30(39)29-24(32)14-22(15-25(29)33)37-17-34-35-18-37/h2-7,10,13-15,17-18,20H,8-9,11-12,16H2,1H3,(H,36,39)/t31-/s2
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126954
PNG
(CHEMBL3628959)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(c2c1)C(F)(F)F)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H22Cl2F3N5O/c1-17-7-8-23-20(11-17)26(29(32,33)34)24-9-10-28(14-39(23)24,18-5-3-2-4-6-18)37-27(40)25-21(30)12-19(13-22(25)31)38-15-35-36-16-38/h2-8,11-13,15-16H,9-10,14H2,1H3,(H,37,40)/t28-/s2
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8.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126918
PNG
(CHEMBL3629113)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(O)=O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnn1)c1ccccc1 |r|
Show InChI InChI=1/C28H22Cl2N6O3/c1-16-7-8-22-19(11-16)24(27(38)39)23-9-10-28(14-35(22)23,17-5-3-2-4-6-17)32-26(37)25-20(29)12-18(13-21(25)30)36-15-31-33-34-36/h2-8,11-13,15H,9-10,14H2,1H3,(H,32,37)(H,38,39)/t28-/s2
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8.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126921
PNG
(CHEMBL3628830)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@]2(C)CCc3nn4cc(C)ccc4c3C2)c(Cl)c1 |r|
Show InChI InChI=1/C23H22Cl2N6O/c1-13-4-5-20-16-10-23(3,7-6-19(16)29-30(20)11-13)27-22(32)21-17(24)8-15(9-18(21)25)31-12-26-14(2)28-31/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,27,32)/t23-/s2
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126947
PNG
(CHEMBL3628952)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2ccc(F)c(F)c2)c(Cl)c1 |r|
Show InChI InChI=1/C28H22Cl2F2N6O/c1-15-3-6-25-19-12-28(8-7-24(19)36-37(25)13-15,17-4-5-22(31)23(32)9-17)34-27(39)26-20(29)10-18(11-21(26)30)38-14-33-16(2)35-38/h3-6,9-11,13-14H,7-8,12H2,1-2H3,(H,34,39)/t28-/s2
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126950
PNG
(CHEMBL3628955)
Show SMILES Cc1ccc2c3C[C@@](C)(CCc3nn2c1)NC(=O)c1ccc(cc1Cl)-n1cnc2cc(ccc12)C(O)=O |r|
Show InChI InChI=1/C28H24ClN5O3/c1-16-3-7-24-20-13-28(2,10-9-22(20)32-34(24)14-16)31-26(35)19-6-5-18(12-21(19)29)33-15-30-23-11-17(27(36)37)4-8-25(23)33/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,31,35)(H,36,37)/t28-/s2
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126925
PNG
(CHEMBL3628834)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@]2(C)CCc3c(C2)c2ccc(C)cc2n3CCC(O)=O)c(Cl)c1 |r|
Show InChI InChI=1/C27H27Cl2N5O3/c1-15-4-5-18-19-13-27(3,8-6-22(19)33(23(18)10-15)9-7-24(35)36)31-26(37)25-20(28)11-17(12-21(25)29)34-14-30-16(2)32-34/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,31,37)(H,35,36)/t27-/s2
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12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126920
PNG
(CHEMBL3628829)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@]2(C)CCc3nn4c(C)ccc(O)c4c3C2)c(Cl)c1 |r|
Show InChI InChI=1/C23H22Cl2N6O2/c1-12-4-5-19(32)21-15-10-23(3,7-6-18(15)29-31(12)21)27-22(33)20-16(24)8-14(9-17(20)25)30-11-26-13(2)28-30/h4-5,8-9,11,32H,6-7,10H2,1-3H3,(H,27,33)/t23-/s2
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12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126928
PNG
(CHEMBL3628837)
Show SMILES CC(O)[C@]1(CCc2nn3cc(C)ccc3c2C1)NC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1 |r|
Show InChI InChI=1/C24H24Cl2N6O2/c1-13-4-5-21-17-10-24(14(2)33,7-6-20(17)30-31(21)11-13)28-23(34)22-18(25)8-16(9-19(22)26)32-12-27-15(3)29-32/h4-5,8-9,11-12,14,33H,6-7,10H2,1-3H3,(H,28,34)/t14?,24-/s2
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13n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50340386
PNG
(3-(4-(ethylsulfonylmethyl)bicyclo[2.2.2]octan-1-yl...)
Show SMILES CCS(=O)(=O)CC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
Show InChI InChI=1S/C21H26F3N3O2S/c1-3-30(28,29)14-19-8-11-20(12-9-19,13-10-19)18-26-25-17(27(18)2)15-6-4-5-7-16(15)21(22,23)24/h4-7H,3,8-14H2,1-2H3
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13n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1


Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126927
PNG
(CHEMBL3628836)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@]2(CO)CCc3nn4cc(C)ccc4c3C2)c(Cl)c1 |r|
Show InChI InChI=1/C23H22Cl2N6O2/c1-13-3-4-20-16-9-23(11-32,6-5-19(16)29-30(20)10-13)27-22(33)21-17(24)7-15(8-18(21)25)31-12-26-14(2)28-31/h3-4,7-8,10,12,32H,5-6,9,11H2,1-2H3,(H,27,33)/t23-/s2
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14n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126951
PNG
(CHEMBL3628956)
Show SMILES Cc1ccc2n3C[C@@](CCc3cc2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C28H23Cl2N5O/c1-18-7-8-25-19(11-18)12-21-9-10-28(15-35(21)25,20-5-3-2-4-6-20)33-27(36)26-23(29)13-22(14-24(26)30)34-16-31-32-17-34/h2-8,11-14,16-17H,9-10,15H2,1H3,(H,33,36)/t28-/s2
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35n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50126956
PNG
(CHEMBL3628961)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(N)=O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H24Cl2N6O2/c1-17-7-8-23-20(11-17)25(27(32)38)24-9-10-29(14-37(23)24,18-5-3-2-4-6-18)35-28(39)26-21(30)12-19(13-22(26)31)36-15-33-34-16-36/h2-8,11-13,15-16H,9-10,14H2,1H3,(H2,32,38)(H,35,39)/t29-/s2
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193n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50126916
PNG
(CHEMBL3629111)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(O)=O)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H24ClN5O3/c1-18-7-10-24-22(13-18)26(28(37)38)25-11-12-29(15-35(24)25,19-5-3-2-4-6-19)33-27(36)21-9-8-20(14-23(21)30)34-16-31-32-17-34/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,33,36)(H,37,38)/t29-/s2
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234n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50126943
PNG
(CHEMBL3628948)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2cccc(F)c2)c(Cl)c1 |r|
Show InChI InChI=1/C28H23Cl2FN6O/c1-16-6-7-25-21-13-28(18-4-3-5-19(31)10-18,9-8-24(21)35-36(25)14-16)33-27(38)26-22(29)11-20(12-23(26)30)37-15-32-17(2)34-37/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,33,38)/t28-/s2
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246n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50126913
PNG
(CHEMBL3628966)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(-c3cncc(N)c3)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C33H27Cl2N7O/c1-20-7-8-28-25(11-20)30(21-12-23(36)16-37-15-21)29-9-10-33(17-42(28)29,22-5-3-2-4-6-22)40-32(43)31-26(34)13-24(14-27(31)35)41-18-38-39-19-41/h2-8,11-16,18-19H,9-10,17,36H2,1H3,(H,40,43)/t33-/s2
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257n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50126928
PNG
(CHEMBL3628837)
Show SMILES CC(O)[C@]1(CCc2nn3cc(C)ccc3c2C1)NC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1 |r|
Show InChI InChI=1/C24H24Cl2N6O2/c1-13-4-5-21-17-10-24(14(2)33,7-6-20(17)30-31(21)11-13)28-23(34)22-18(25)8-16(9-19(22)26)32-12-27-15(3)29-32/h4-5,8-9,11-12,14,33H,6-7,10H2,1-3H3,(H,28,34)/t14?,24-/s2
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258n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126924
PNG
(CHEMBL3628833)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@]2(C)CCc3[nH]c4c(C)cccc4c3C2)c(Cl)c1 |r|
Show InChI InChI=1/C24H23Cl2N5O/c1-13-5-4-6-16-17-11-24(3,8-7-20(17)28-22(13)16)29-23(32)21-18(25)9-15(10-19(21)26)31-12-27-14(2)30-31/h4-6,9-10,12,28H,7-8,11H2,1-3H3,(H,29,32)/t24-/s2
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268n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50126872
PNG
(CHEMBL3628964)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(\C=C\C(O)=O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C31H25Cl2N5O3/c1-19-7-9-26-23(13-19)22(8-10-28(39)40)27-11-12-31(16-38(26)27,20-5-3-2-4-6-20)36-30(41)29-24(32)14-21(15-25(29)33)37-17-34-35-18-37/h2-10,13-15,17-18H,11-12,16H2,1H3,(H,36,41)(H,39,40)/b10-8+/t31-/s2
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337n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
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