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BDBM50052280 (2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-1-(4H-[1,2,4]triazol-3-ylmethyl)-piperidine::3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-1-(1H-[1,2,4]triazol-3-ylmethyl)-piperidine::CHEMBL99792

SMILES: FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nnc[nH]3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F

InChI Key: InChIKey=HHYXMPLEGVKQIW-FPOVZHCZSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50052280   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50052280
PNG
((2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nnc[nH]3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C23H22F6N4O/c24-22(25,26)17-9-15(10-18(11-17)23(27,28)29)13-34-19-7-4-8-33(12-20-30-14-31-32-20)21(19)16-5-2-1-3-6-16/h1-3,5-6,9-11,14,19,21H,4,7-8,12-13H2,(H,30,31,32)/t19-,21-/m0/s1
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Article
PubMed
n/an/a 0.220n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 39: 2907-14 (1996)


Article DOI: 10.1021/jm9506534
BindingDB Entry DOI: 10.7270/Q2D21WP4
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50052280
PNG
((2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nnc[nH]3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C23H22F6N4O/c24-22(25,26)17-9-15(10-18(11-17)23(27,28)29)13-34-19-7-4-8-33(12-20-30-14-31-32-20)21(19)16-5-2-1-3-6-16/h1-3,5-6,9-11,14,19,21H,4,7-8,12-13H2,(H,30,31,32)/t19-,21-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.


J Med Chem 41: 3609-23 (1998)


Article DOI: 10.1021/jm9700171
BindingDB Entry DOI: 10.7270/Q2V1260Z
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50052280
PNG
((2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nnc[nH]3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C23H22F6N4O/c24-22(25,26)17-9-15(10-18(11-17)23(27,28)29)13-34-19-7-4-8-33(12-20-30-14-31-32-20)21(19)16-5-2-1-3-6-16/h1-3,5-6,9-11,14,19,21H,4,7-8,12-13H2,(H,30,31,32)/t19-,21-/m0/s1
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Article
n/an/a 0.180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonism of NK1 receptor in rat liver microsomes.


Bioorg Med Chem Lett 7: 2959-2962 (1997)


Article DOI: 10.1016/S0960-894X(97)10118-4
BindingDB Entry DOI: 10.7270/Q2W66KRX
More data for this
Ligand-Target Pair