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6 similar compounds to monomer 50126977

Compile data set for download or QSAR
Wt: 435.5
BDBM50126980
Wt: 429.4
BDBM50126989
Wt: 480.5
BDBM50126993
Wt: 549.4
BDBM50126946
Wt: 584.4
BDBM50126954
Wt: 310.3
BDBM50127000

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50126980,50126989,50126993,50126946,50126954,50127000   
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
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
Show InChI InChI=1S/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-/m1/s1
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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)


Article DOI: 10.1016/j.bmcl.2015.07.078
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
Show InChI InChI=1S/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-/m1/s1
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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)


Article DOI: 10.1016/j.bmcl.2015.07.078
BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor X


(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
Show InChI InChI=1S/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-/m1/s1
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1.11E+3n/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)


Article DOI: 10.1016/j.bmcl.2015.07.078
BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50126954
PNG
(CHEMBL3628959)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(c2c1)C(F)(F)F)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/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-/m1/s1
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3.28E+3n/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)


Article DOI: 10.1016/j.bmcl.2015.07.078
BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50126980
PNG
(CHEMBL3629436)
Show SMILES Oc1cccc(c1)C(=O)c1ccc(s1)-c1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C23H17NO4S2/c25-19-6-4-5-17(15-19)23(26)22-14-13-21(29-22)16-9-11-18(12-10-16)24-30(27,28)20-7-2-1-3-8-20/h1-15,24-25H
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n/an/a 459n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysi...


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50126993
PNG
(CHEMBL3629448)
Show SMILES Oc1cccc(c1)C(=O)c1ccc(s1)-c1cccc(NS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C23H16N2O6S2/c26-19-6-2-4-16(14-19)23(27)22-12-11-21(32-22)15-3-1-5-17(13-15)24-33(30,31)20-9-7-18(8-10-20)25(28)29/h1-14,24,26H
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n/an/a 320n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysi...


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50127000
PNG
(CHEMBL1277430)
Show SMILES Cc1ccc(cc1O)C(=O)c1ccc(s1)-c1cccc(O)c1
Show InChI InChI=1S/C18H14O3S/c1-11-5-6-13(10-15(11)20)18(21)17-8-7-16(22-17)12-3-2-4-14(19)9-12/h2-10,19-20H,1H3
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n/an/a 46n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50126993
PNG
(CHEMBL3629448)
Show SMILES Oc1cccc(c1)C(=O)c1ccc(s1)-c1cccc(NS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C23H16N2O6S2/c26-19-6-2-4-16(14-19)23(27)22-12-11-21(32-22)15-3-1-5-17(13-15)24-33(30,31)20-9-7-18(8-10-20)25(28)29/h1-14,24,26H
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n/an/a 42n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50126989
PNG
(CHEMBL3629444)
Show SMILES CN(C(=O)c1cccc(O)c1)c1cccc(c1)-c1ccc(s1)C(=O)c1cccc(O)c1
Show InChI InChI=1S/C25H19NO4S/c1-26(25(30)18-7-4-10-21(28)15-18)19-8-2-5-16(13-19)22-11-12-23(31-22)24(29)17-6-3-9-20(27)14-17/h2-15,27-28H,1H3
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n/an/a 71n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50126980
PNG
(CHEMBL3629436)
Show SMILES Oc1cccc(c1)C(=O)c1ccc(s1)-c1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C23H17NO4S2/c25-19-6-4-5-17(15-19)23(26)22-14-13-21(29-22)16-9-11-18(12-10-16)24-30(27,28)20-7-2-1-3-8-20/h1-15,24-25H
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n/an/a 195n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50126989
PNG
(CHEMBL3629444)
Show SMILES CN(C(=O)c1cccc(O)c1)c1cccc(c1)-c1ccc(s1)C(=O)c1cccc(O)c1
Show InChI InChI=1S/C25H19NO4S/c1-26(25(30)18-7-4-10-21(28)15-18)19-8-2-5-16(13-19)22-11-12-23(31-22)24(29)17-6-3-9-20(27)14-17/h2-15,27-28H,1H3
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n/an/a 218n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysi...


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair