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BDBM50052027 (E)-3-[6-(2,6-Dichloro-phenylsulfanylmethyl)-3-phenethyloxy-pyridin-2-yl]-acrylic acid::CHEMBL90214::SB-209247::Ticolubant

SMILES: OC(=O)\C=C\c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccccc1

InChI Key: InChIKey=ZJLFOOWTDISDIO-ZRDIBKRKSA-N

Data: 2 KI  3 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 5 hits for monomerid = 50052027   
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
LTB4R


(Homo sapiens (Human))
BDBM50052027
PNG
((E)-3-[6-(2,6-Dichloro-phenylsulfanylmethyl)-3-phe...)
Show SMILES OC(=O)\C=C\c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccccc1
Show InChI InChI=1S/C23H19Cl2NO3S/c24-18-7-4-8-19(25)23(18)30-15-17-9-11-21(20(26-17)10-12-22(27)28)29-14-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,27,28)/b12-10+
UniProtKB/SwissProt

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0.780n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]-LTB4 binding to human neutrophils


J Med Chem 39: 3837-41 (1996)


Article DOI: 10.1021/jm960248s
BindingDB Entry DOI: 10.7270/Q2VX0FKP
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50052027
PNG
((E)-3-[6-(2,6-Dichloro-phenylsulfanylmethyl)-3-phe...)
Show SMILES OC(=O)\C=C\c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccccc1
Show InChI InChI=1S/C23H19Cl2NO3S/c24-18-7-4-8-19(25)23(18)30-15-17-9-11-21(20(26-17)10-12-22(27)28)29-14-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,27,28)/b12-10+
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0.800n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against human neutrophil LTB4 (leukotriene) receptor


J Med Chem 39: 2629-54 (1996)


Article DOI: 10.1021/jm960088k
BindingDB Entry DOI: 10.7270/Q21J9BFT
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50052027
PNG
((E)-3-[6-(2,6-Dichloro-phenylsulfanylmethyl)-3-phe...)
Show SMILES OC(=O)\C=C\c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccccc1
Show InChI InChI=1S/C23H19Cl2NO3S/c24-18-7-4-8-19(25)23(18)30-15-17-9-11-21(20(26-17)10-12-22(27)28)29-14-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,27,28)/b12-10+
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n/an/a 1.68E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration LTB4 with [3H]-LTD4 in LTD4 receptor binding assay


J Med Chem 39: 3837-41 (1996)


Article DOI: 10.1021/jm960248s
BindingDB Entry DOI: 10.7270/Q2VX0FKP
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50052027
PNG
((E)-3-[6-(2,6-Dichloro-phenylsulfanylmethyl)-3-phe...)
Show SMILES OC(=O)\C=C\c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccccc1
Show InChI InChI=1S/C23H19Cl2NO3S/c24-18-7-4-8-19(25)23(18)30-15-17-9-11-21(20(26-17)10-12-22(27)28)29-14-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,27,28)/b12-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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n/an/a 8.20E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration required to inhibit RBL-1 supernatant 5-lipoxygenase


J Med Chem 39: 3837-41 (1996)


Article DOI: 10.1021/jm960248s
BindingDB Entry DOI: 10.7270/Q2VX0FKP
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50052027
PNG
((E)-3-[6-(2,6-Dichloro-phenylsulfanylmethyl)-3-phe...)
Show SMILES OC(=O)\C=C\c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccccc1
Show InChI InChI=1S/C23H19Cl2NO3S/c24-18-7-4-8-19(25)23(18)30-15-17-9-11-21(20(26-17)10-12-22(27)28)29-14-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,27,28)/b12-10+
UniProtKB/SwissProt

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n/an/a 3.25E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against LTB4 with [3H]- fMLP in receptor binding assay


J Med Chem 39: 3837-41 (1996)


Article DOI: 10.1021/jm960248s
BindingDB Entry DOI: 10.7270/Q2VX0FKP
More data for this
Ligand-Target Pair