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BDBM50029577 2-{2-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyridin-2-ylmethoxy)-4,5-dihydro-1H-thiopyrano[2,3,4-cd]indol-2-yl]-ethoxy}-butyric acid::CHEMBL275634

SMILES: CCC(OCCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)C(O)=O

InChI Key: InChIKey=JCBSPQXPBDDSEZ-UHFFFAOYSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50029577   
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))
BDBM50029577
PNG
(2-{2-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyr...)
Show SMILES CCC(OCCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)C(O)=O
Show InChI InChI=1S/C36H35ClN2O4S/c1-3-32(36(40)41)42-18-17-31-35-34-29(19-23(2)44-35)33(16-15-30(34)39(31)21-24-9-12-27(37)13-10-24)43-22-28-14-11-26(20-38-28)25-7-5-4-6-8-25/h4-16,20,23,32H,3,17-19,21-22H2,1-2H3,(H,40,41)
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Article
PubMed
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 human 5-Lipoxygenase.


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
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50029577
PNG
(2-{2-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyr...)
Show SMILES CCC(OCCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)C(O)=O
Show InChI InChI=1S/C36H35ClN2O4S/c1-3-32(36(40)41)42-18-17-31-35-34-29(19-23(2)44-35)33(16-15-30(34)39(31)21-24-9-12-27(37)13-10-24)43-22-28-14-11-26(20-38-28)25-7-5-4-6-8-25/h4-16,20,23,32H,3,17-19,21-22H2,1-2H3,(H,40,41)
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Article
PubMed
n/an/a 150n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


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
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50029577
PNG
(2-{2-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyr...)
Show SMILES CCC(OCCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)C(O)=O
Show InChI InChI=1S/C36H35ClN2O4S/c1-3-32(36(40)41)42-18-17-31-35-34-29(19-23(2)44-35)33(16-15-30(34)39(31)21-24-9-12-27(37)13-10-24)43-22-28-14-11-26(20-38-28)25-7-5-4-6-8-25/h4-16,20,23,32H,3,17-19,21-22H2,1-2H3,(H,40,41)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 22n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Human 5-lipoxygenase


J Med Chem 38: 4538-47 (1995)


Article DOI: 10.1021/jm00022a020
BindingDB Entry DOI: 10.7270/Q2C53JW5
More data for this
Ligand-Target Pair