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5 similar compounds to monomer 50262281

Compile data set for download or QSAR
Wt: 352.5
BDBM50224197
Wt: 406.4
BDBM50224198
Wt: 392.4
BDBM50262280
Wt: 396.4
BDBM50262336
Wt: 446.4
BDBM50262337

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50224197,50224198,50262280,50262336,50262337   
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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262280
PNG
(CHEMBL513351 | R/S-(2S,3S)-N-(2-methoxy-5-(1,1,1-t...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)C(F)(F)F
Show InChI InChI=1/C22H27F3N2O/c1-15(22(23,24)25)17-10-11-20(28-2)18(13-17)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3/t15?,19-,21-/s2
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PubMed
70n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50224198
PNG
((2S,3S)-N-(2-methoxy-5-(1,1,1-trifluoro-2-methylpr...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C(F)(F)F
Show InChI InChI=1/C23H29F3N2O/c1-22(2,23(24,25)26)18-11-12-20(29-3)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/s2
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840n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262337
PNG
((2S,3S)-N-(5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C22H24F6N2O/c1-31-18-10-9-15(20(21(23,24)25)22(26,27)28)12-16(18)13-30-17-8-5-11-29-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19-20,29-30H,5,8,11,13H2,1H3/t17-,19-/s2
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2.10E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50224197
PNG
((2S,3S)-N-(5-tert-butyl-2-methoxybenzyl)-2-phenylp...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C23H32N2O/c1-23(2,3)19-12-13-21(26-4)18(15-19)16-25-20-11-8-14-24-22(20)17-9-6-5-7-10-17/h5-7,9-10,12-13,15,20,22,24-25H,8,11,14,16H2,1-4H3/t20-,22-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at neurokinin K1 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262280
PNG
(CHEMBL513351 | R/S-(2S,3S)-N-(2-methoxy-5-(1,1,1-t...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)C(F)(F)F
Show InChI InChI=1/C22H27F3N2O/c1-15(22(23,24)25)17-10-11-20(28-2)18(13-17)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3/t15?,19-,21-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50224198
PNG
((2S,3S)-N-(2-methoxy-5-(1,1,1-trifluoro-2-methylpr...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C(F)(F)F
Show InChI InChI=1/C23H29F3N2O/c1-22(2,23(24,25)26)18-11-12-20(29-3)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at neurokinin K1 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262336
PNG
(CHEMBL468163 | R/S-(2S,3S)-N-(2-methoxy-5-(1,2,2,2...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)C(F)(F)F
Show InChI InChI=1/C21H24F4N2O/c1-28-18-10-9-15(20(22)21(23,24)25)12-16(18)13-27-17-8-5-11-26-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19-20,26-27H,5,8,11,13H2,1H3/t17-,19-,20?/s2
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50224198
PNG
((2S,3S)-N-(2-methoxy-5-(1,1,1-trifluoro-2-methylpr...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C(F)(F)F
Show InChI InChI=1/C23H29F3N2O/c1-22(2,23(24,25)26)18-11-12-20(29-3)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Antagonist activity at neurokinin 1 receptor


Bioorg Med Chem Lett 17: 6079-85 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.053
BindingDB Entry DOI: 10.7270/Q21V5DQT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50224197
PNG
((2S,3S)-N-(5-tert-butyl-2-methoxybenzyl)-2-phenylp...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C23H32N2O/c1-23(2,3)19-12-13-21(26-4)18(15-19)16-25-20-11-8-14-24-22(20)17-9-6-5-7-10-17/h5-7,9-10,12-13,15,20,22,24-25H,8,11,14,16H2,1-4H3/t20-,22-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Antagonist activity at neurokinin 1 receptor


Bioorg Med Chem Lett 17: 6079-85 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.053
BindingDB Entry DOI: 10.7270/Q21V5DQT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50224198
PNG
((2S,3S)-N-(2-methoxy-5-(1,1,1-trifluoro-2-methylpr...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C(F)(F)F
Show InChI InChI=1/C23H29F3N2O/c1-22(2,23(24,25)26)18-11-12-20(29-3)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair