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BDBM50421567 CHEMBL109937

SMILES: FC(F)(F)c1cc(COCC(N2CCNCC2)c2ccccc2)cc(c1)C(F)(F)F

InChI Key: InChIKey=BUBWRIVYXMCTAG-UHFFFAOYSA-N

Data: 1 KI  2 IC50

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 3 hits for monomerid = 50421567   
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))
BDBM50421567
PNG
(CHEMBL109937)
Show SMILES FC(F)(F)c1cc(COCC(N2CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C21H22F6N2O/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-30-14-19(16-4-2-1-3-5-16)29-8-6-28-7-9-29/h1-5,10-12,19,28H,6-9,13-14H2
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.60n/an/an/an/an/an/an/an/a



UCB Pharma

Curated by ChEMBL


Assay Description
Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 13: 437-42 (2003)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2MC91J0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50421567
PNG
(CHEMBL109937)
Show SMILES FC(F)(F)c1cc(COCC(N2CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C21H22F6N2O/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-30-14-19(16-4-2-1-3-5-16)29-8-6-28-7-9-29/h1-5,10-12,19,28H,6-9,13-14H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 5n/an/an/an/an/an/a



UCB Pharma SA

Curated by ChEMBL


Assay Description
Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand


Bioorg Med Chem Lett 12: 3195-8 (2002)


BindingDB Entry DOI: 10.7270/Q2KW5HBF
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50421567
PNG
(CHEMBL109937)
Show SMILES FC(F)(F)c1cc(COCC(N2CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C21H22F6N2O/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-30-14-19(16-4-2-1-3-5-16)29-8-6-28-7-9-29/h1-5,10-12,19,28H,6-9,13-14H2
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 251n/an/an/an/an/an/a



UCB Pharma SA

Curated by ChEMBL


Assay Description
Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.


Bioorg Med Chem Lett 12: 3195-8 (2002)


BindingDB Entry DOI: 10.7270/Q2KW5HBF
More data for this
Ligand-Target Pair