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3 similar compounds to monomer 50031502

Wt: 488.5
BDBM50031503
Wt: 438.4
BDBM50031504
Wt: 438.4
BDBM50031505

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50031503,50031504,50031505   
Target
(Institution)
LigandTarget
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
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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PubMed
4.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50031505
PNG
(CHEMBL3342771)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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PubMed
9.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50031504
PNG
(CHEMBL3342770)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50031504
PNG
(CHEMBL3342770)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+
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1.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50031505
PNG
(CHEMBL3342771)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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>6.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (human))
BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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n/an/a 3.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (human))
BDBM50031505
PNG
(CHEMBL3342771)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50031504
PNG
(CHEMBL3342770)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+
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n/an/a 26n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50031505
PNG
(CHEMBL3342771)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50031504
PNG
(CHEMBL3342770)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ACAT1


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (human))
BDBM50031504
PNG
(CHEMBL3342770)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+
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n/an/a 5.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ACAT1


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50031505
PNG
(CHEMBL3342771)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ACAT1


ACS Med Chem Lett 5: 1082-7 (2014)

More data for this
Ligand-Target Pair