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3 similar compounds to monomer 50003559

Wt: 487.5
BDBM50003477
Wt: 501.5
BDBM50003407
Wt: 447.5
BDBM50003338

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50003477,50003407,50003338   
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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50003338
PNG
(CHEMBL3234567)
Show SMILES CN1CCN(CC1)c1cc(nc(C)n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H33N7O/c1-19-28-23(31-14-12-30(2)13-15-31)16-24(29-19)32-11-3-4-22(18-32)25(33)27-10-9-20-5-7-21(17-26)8-6-20/h5-8,16,22H,3-4,9-15,18H2,1-2H3,(H,27,33)/t22-/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003477
PNG
(CHEMBL3234569)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCNCC1
Show InChI InChI=1S/C24H28F3N7O/c25-24(26,27)23-31-20(33-12-9-29-10-13-33)14-21(32-23)34-11-1-2-19(16-34)22(35)30-8-7-17-3-5-18(15-28)6-4-17/h3-6,14,19,29H,1-2,7-13,16H2,(H,30,35)/t19-/m1/s1
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n/an/an/an/a 13n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50003477
PNG
(CHEMBL3234569)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCNCC1
Show InChI InChI=1S/C24H28F3N7O/c25-24(26,27)23-31-20(33-12-9-29-10-13-33)14-21(32-23)34-11-1-2-19(16-34)22(35)30-8-7-17-3-5-18(15-28)6-4-17/h3-6,14,19,29H,1-2,7-13,16H2,(H,30,35)/t19-/m1/s1
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n/an/a<100n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens)
BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method


Citation and Details
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens)
BDBM50003477
PNG
(CHEMBL3234569)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCNCC1
Show InChI InChI=1S/C24H28F3N7O/c25-24(26,27)23-31-20(33-12-9-29-10-13-33)14-21(32-23)34-11-1-2-19(16-34)22(35)30-8-7-17-3-5-18(15-28)6-4-17/h3-6,14,19,29H,1-2,7-13,16H2,(H,30,35)/t19-/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/an/an/a 296n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 in mouse GLUTag cells assessed as secretion of GLP-1 after 2 hrs by HEK293 cell-based luciferase reporter gene assay in pres...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS stimulation...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50003338
PNG
(CHEMBL3234567)
Show SMILES CN1CCN(CC1)c1cc(nc(C)n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H33N7O/c1-19-28-23(31-14-12-30(2)13-15-31)16-24(29-19)32-11-3-4-22(18-32)25(33)27-10-9-20-5-7-21(17-26)8-6-20/h5-8,16,22H,3-4,9-15,18H2,1-2H3,(H,27,33)/t22-/m1/s1
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n/an/an/an/a 440n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/an/an/a 3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50003477
PNG
(CHEMBL3234569)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCNCC1
Show InChI InChI=1S/C24H28F3N7O/c25-24(26,27)23-31-20(33-12-9-29-10-13-33)14-21(32-23)34-11-1-2-19(16-34)22(35)30-8-7-17-3-5-18(15-28)6-4-17/h3-6,14,19,29H,1-2,7-13,16H2,(H,30,35)/t19-/m1/s1
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n/an/an/an/a 14n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003338
PNG
(CHEMBL3234567)
Show SMILES CN1CCN(CC1)c1cc(nc(C)n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H33N7O/c1-19-28-23(31-14-12-30(2)13-15-31)16-24(29-19)32-11-3-4-22(18-32)25(33)27-10-9-20-5-7-21(17-26)8-6-20/h5-8,16,22H,3-4,9-15,18H2,1-2H3,(H,27,33)/t22-/m1/s1
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n/an/an/an/a 170n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/an/an/a 1n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair