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BDBM50421552 CHEMBL108200

SMILES: COc1cccc(c1)C(COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCNCC1

InChI Key: InChIKey=XMAPNFVXGZVZLY-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 = 50421552   
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))
BDBM50421552
PNG
(CHEMBL108200)
Show SMILES COc1cccc(c1)C(COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCNCC1
Show InChI InChI=1S/C22H24F6N2O2/c1-31-19-4-2-3-16(11-19)20(30-7-5-29-6-8-30)14-32-13-15-9-17(21(23,24)25)12-18(10-15)22(26,27)28/h2-4,9-12,20,29H,5-8,13-14H2,1H3
PDB
MMDB

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PC cid
PC sid
UniChem
PubMed
1n/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
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50421552
PNG
(CHEMBL108200)
Show SMILES COc1cccc(c1)C(COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCNCC1
Show InChI InChI=1S/C22H24F6N2O2/c1-31-19-4-2-3-16(11-19)20(30-7-5-29-6-8-30)14-32-13-15-9-17(21(23,24)25)12-18(10-15)22(26,27)28/h2-4,9-12,20,29H,5-8,13-14H2,1H3
PDB

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UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 200n/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
Substance-P receptor


(Homo sapiens (Human))
BDBM50421552
PNG
(CHEMBL108200)
Show SMILES COc1cccc(c1)C(COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCNCC1
Show InChI InChI=1S/C22H24F6N2O2/c1-31-19-4-2-3-16(11-19)20(30-7-5-29-6-8-30)14-32-13-15-9-17(21(23,24)25)12-18(10-15)22(26,27)28/h2-4,9-12,20,29H,5-8,13-14H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1n/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