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3 similar compounds to monomer 50017455

Compile data set for download or QSAR
Wt: 451.4
BDBM50106363
Wt: 432.3
BDBM50106337
Wt: 451.4
BDBM50106364

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50106363,50106337,50106364   
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
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50106337
PNG
(CHEMBL3596286)
Show SMILES CC1(C)CC(C(CN2CCN(CC2)c2cccc(Cl)c2Cl)=NO1)c1ccccc1
Show InChI InChI=1S/C23H27Cl2N3O/c1-23(2)15-18(17-7-4-3-5-8-17)20(26-29-23)16-27-11-13-28(14-12-27)21-10-6-9-19(24)22(21)25/h3-10,18H,11-16H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.49E+4n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106363
PNG
(CHEMBL3596490)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(cn1)C#N
Show InChI InChI=1S/C26H24F3N3O/c27-26(28,29)23-13-20(12-21(14-23)24-7-6-19(15-30)16-32-24)17-33-18-25(8-10-31-11-9-25)22-4-2-1-3-5-22/h1-7,12-14,16,31H,8-11,17-18H2
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.10n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106364
PNG
(CHEMBL3596491)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(nc1)C#N
Show InChI InChI=1S/C26H24F3N3O/c27-26(28,29)23-13-19(12-21(14-23)20-6-7-24(15-30)32-16-20)17-33-18-25(8-10-31-11-9-25)22-4-2-1-3-5-22/h1-7,12-14,16,31H,8-11,17-18H2
PDB
MMDB

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UniProtKB/SwissProt

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PC sid
UniChem

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Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50106337
PNG
(CHEMBL3596286)
Show SMILES CC1(C)CC(C(CN2CCN(CC2)c2cccc(Cl)c2Cl)=NO1)c1ccccc1
Show InChI InChI=1S/C23H27Cl2N3O/c1-23(2)15-18(17-7-4-3-5-8-17)20(26-29-23)16-27-11-13-28(14-12-27)21-10-6-9-19(24)22(21)25/h3-10,18H,11-16H2,1-2H3
PDB
MMDB

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UniProtKB/SwissProt

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GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.80E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair