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SMILES: C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F

InChI Key: InChIKey=ONYWALXTZFPKAS-XHCCPWGMSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50391758   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/an/an/a 1.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp assay

ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/a>3.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4

ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/a>3.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/a>3.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/a>3.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX1

ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2

ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/an/an/a 146n/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/a>3.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair