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BDBM50041161 1-(4-Chloro-benzyl)-2-[2,2-dimethyl-3-(1H-tetrazol-5-yl)-propyl]-4-methyl-6-(5-phenyl-pyridin-2-ylmethoxy)-4,5-dihydro-1H-3-thia-1-aza-acenaphthylene::1-(4-Chloro-benzyl)-2-[2,2-dimethyl-3-(2H-tetrazol-5-yl)-propyl]-4-methyl-6-(5-phenyl-pyridin-2-ylmethoxy)-4,5-dihydro-1H-thiopyrano[2,3,4-cd]indole::CHEMBL275887

SMILES: CC1Cc2c(OCc3ccc(cn3)-c3ccccc3)ccc3n(Cc4ccc(Cl)cc4)c(CC(C)(C)Cc4nnn[nH]4)c(S1)c23

InChI Key: InChIKey=ZXTQNTHPGKKAHX-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50041161   
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
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50041161
PNG
(1-(4-Chloro-benzyl)-2-[2,2-dimethyl-3-(1H-tetrazol...)
Show SMILES CC1Cc2c(OCc3ccc(cn3)-c3ccccc3)ccc3n(Cc4ccc(Cl)cc4)c(CC(C)(C)Cc4nnn[nH]4)c(S1)c23
Show InChI InChI=1S/C36H35ClN6OS/c1-23-17-29-32(44-22-28-14-11-26(20-38-28)25-7-5-4-6-8-25)16-15-30-34(29)35(45-23)31(18-36(2,3)19-33-39-41-42-40-33)43(30)21-24-9-12-27(37)13-10-24/h4-16,20,23H,17-19,21-22H2,1-3H3,(H,39,40,41,42)
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n/an/a 75n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for activity against 5-Lipoxygenase (5-LO)


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50041161
PNG
(1-(4-Chloro-benzyl)-2-[2,2-dimethyl-3-(1H-tetrazol...)
Show SMILES CC1Cc2c(OCc3ccc(cn3)-c3ccccc3)ccc3n(Cc4ccc(Cl)cc4)c(CC(C)(C)Cc4nnn[nH]4)c(S1)c23
Show InChI InChI=1S/C36H35ClN6OS/c1-23-17-29-32(44-22-28-14-11-26(20-38-28)25-7-5-4-6-8-25)16-15-30-34(29)35(45-23)31(18-36(2,3)19-33-39-41-42-40-33)43(30)21-24-9-12-27(37)13-10-24/h4-16,20,23H,17-19,21-22H2,1-3H3,(H,39,40,41,42)
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n/an/a 16n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for inhibition of 5-HPETE production by rat 5-LO; value ranges from 16-36 nM


J Med Chem 36: 2771-87 (1993)


Article DOI: 10.1021/jm00071a008
BindingDB Entry DOI: 10.7270/Q28914XB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50041161
PNG
(1-(4-Chloro-benzyl)-2-[2,2-dimethyl-3-(1H-tetrazol...)
Show SMILES CC1Cc2c(OCc3ccc(cn3)-c3ccccc3)ccc3n(Cc4ccc(Cl)cc4)c(CC(C)(C)Cc4nnn[nH]4)c(S1)c23
Show InChI InChI=1S/C36H35ClN6OS/c1-23-17-29-32(44-22-28-14-11-26(20-38-28)25-7-5-4-6-8-25)16-15-30-34(29)35(45-23)31(18-36(2,3)19-33-39-41-42-40-33)43(30)21-24-9-12-27(37)13-10-24/h4-16,20,23H,17-19,21-22H2,1-3H3,(H,39,40,41,42)
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n/an/a 17n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes


J Med Chem 36: 2771-87 (1993)


Article DOI: 10.1021/jm00071a008
BindingDB Entry DOI: 10.7270/Q28914XB
More data for this
Ligand-Target Pair
Arachidonate 12-lipoxygenase


(Sus scrofa)
BDBM50041161
PNG
(1-(4-Chloro-benzyl)-2-[2,2-dimethyl-3-(1H-tetrazol...)
Show SMILES CC1Cc2c(OCc3ccc(cn3)-c3ccccc3)ccc3n(Cc4ccc(Cl)cc4)c(CC(C)(C)Cc4nnn[nH]4)c(S1)c23
Show InChI InChI=1S/C36H35ClN6OS/c1-23-17-29-32(44-22-28-14-11-26(20-38-28)25-7-5-4-6-8-25)16-15-30-34(29)35(45-23)31(18-36(2,3)19-33-39-41-42-40-33)43(30)21-24-9-12-27(37)13-10-24/h4-16,20,23H,17-19,21-22H2,1-3H3,(H,39,40,41,42)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for inhibition against porcine 12-LO


J Med Chem 36: 2771-87 (1993)


Article DOI: 10.1021/jm00071a008
BindingDB Entry DOI: 10.7270/Q28914XB
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50041161
PNG
(1-(4-Chloro-benzyl)-2-[2,2-dimethyl-3-(1H-tetrazol...)
Show SMILES CC1Cc2c(OCc3ccc(cn3)-c3ccccc3)ccc3n(Cc4ccc(Cl)cc4)c(CC(C)(C)Cc4nnn[nH]4)c(S1)c23
Show InChI InChI=1S/C36H35ClN6OS/c1-23-17-29-32(44-22-28-14-11-26(20-38-28)25-7-5-4-6-8-25)16-15-30-34(29)35(45-23)31(18-36(2,3)19-33-39-41-42-40-33)43(30)21-24-9-12-27(37)13-10-24/h4-16,20,23H,17-19,21-22H2,1-3H3,(H,39,40,41,42)
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n/an/a 75n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for inhibition of 5-HPETE production by human 5-LO


J Med Chem 36: 2771-87 (1993)


Article DOI: 10.1021/jm00071a008
BindingDB Entry DOI: 10.7270/Q28914XB
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50041161
PNG
(1-(4-Chloro-benzyl)-2-[2,2-dimethyl-3-(1H-tetrazol...)
Show SMILES CC1Cc2c(OCc3ccc(cn3)-c3ccccc3)ccc3n(Cc4ccc(Cl)cc4)c(CC(C)(C)Cc4nnn[nH]4)c(S1)c23
Show InChI InChI=1S/C36H35ClN6OS/c1-23-17-29-32(44-22-28-14-11-26(20-38-28)25-7-5-4-6-8-25)16-15-30-34(29)35(45-23)31(18-36(2,3)19-33-39-41-42-40-33)43(30)21-24-9-12-27(37)13-10-24/h4-16,20,23H,17-19,21-22H2,1-3H3,(H,39,40,41,42)
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n/an/a 8n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of LTB4 biosynthesis in [Ca2+]-ionophore-activated human polymorphonuclear leukocytes


J Med Chem 36: 2771-87 (1993)


Article DOI: 10.1021/jm00071a008
BindingDB Entry DOI: 10.7270/Q28914XB
More data for this
Ligand-Target Pair