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BDBM50279770 2-{4-benzyloxy-5-[5-benzyloxy-4-(5-benzyloxy-4-{5-benzyloxy-4-[5-benzyloxy-2-carboxymethoxy-4-(2-carboxymethoxy-5-hydroxybenzyl)benzyl]-2-carboxymethoxybenzyl}-2-carboxymethoxybenzyl)-2-carboxymethoxybenzyl]-2-hydroxymethylphenoxy}acetic acid.H2O::CHEMBL267968

SMILES: OCc1cc(OCc2ccccc2)c(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(OCc6ccccc6)c(Cc6cc(O)ccc6OCC(O)=O)cc5OCC(O)=O)cc4OCC(O)=O)cc3OCC(O)=O)cc2OCC(O)=O)cc1OCC(O)=O

InChI Key: InChIKey=MODVMEKJPRXTGW-UHFFFAOYSA-N

Data: 4 KI

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50279770   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50279770
PNG
(2-{4-benzyloxy-5-[5-benzyloxy-4-(5-benzyloxy-4-{5-...)
Show SMILES OCc1cc(OCc2ccccc2)c(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(OCc6ccccc6)c(Cc6cc(O)ccc6OCC(O)=O)cc5OCC(O)=O)cc4OCC(O)=O)cc3OCC(O)=O)cc2OCC(O)=O)cc1OCC(O)=O
Show InChI InChI=1S/C89H80O25/c90-44-71-43-82(108-49-60-24-14-5-15-25-60)70(42-83(71)114-55-89(102)103)32-69-37-77(107-48-59-22-12-4-13-23-59)65(41-81(69)113-54-88(100)101)31-68-36-76(106-47-58-20-10-3-11-21-58)64(40-80(68)112-53-87(98)99)30-67-35-75(105-46-57-18-8-2-9-19-57)63(39-79(67)111-52-86(96)97)29-66-34-74(104-45-56-16-6-1-7-17-56)62(38-78(66)110-51-85(94)95)28-61-33-72(91)26-27-73(61)109-50-84(92)93/h1-27,33-43,90-91H,28-32,44-55H2,(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)
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120n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50279770
PNG
(2-{4-benzyloxy-5-[5-benzyloxy-4-(5-benzyloxy-4-{5-...)
Show SMILES OCc1cc(OCc2ccccc2)c(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(OCc6ccccc6)c(Cc6cc(O)ccc6OCC(O)=O)cc5OCC(O)=O)cc4OCC(O)=O)cc3OCC(O)=O)cc2OCC(O)=O)cc1OCC(O)=O
Show InChI InChI=1S/C89H80O25/c90-44-71-43-82(108-49-60-24-14-5-15-25-60)70(42-83(71)114-55-89(102)103)32-69-37-77(107-48-59-22-12-4-13-23-59)65(41-81(69)113-54-88(100)101)31-68-36-76(106-47-58-20-10-3-11-21-58)64(40-80(68)112-53-87(98)99)30-67-35-75(105-46-57-18-8-2-9-19-57)63(39-79(67)111-52-86(96)97)29-66-34-74(104-45-56-16-6-1-7-17-56)62(38-78(66)110-51-85(94)95)28-61-33-72(91)26-27-73(61)109-50-84(92)93/h1-27,33-43,90-91H,28-32,44-55H2,(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)
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190n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding Affinity of the compound to inhibit HLE


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50279770
PNG
(2-{4-benzyloxy-5-[5-benzyloxy-4-(5-benzyloxy-4-{5-...)
Show SMILES OCc1cc(OCc2ccccc2)c(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(OCc6ccccc6)c(Cc6cc(O)ccc6OCC(O)=O)cc5OCC(O)=O)cc4OCC(O)=O)cc3OCC(O)=O)cc2OCC(O)=O)cc1OCC(O)=O
Show InChI InChI=1S/C89H80O25/c90-44-71-43-82(108-49-60-24-14-5-15-25-60)70(42-83(71)114-55-89(102)103)32-69-37-77(107-48-59-22-12-4-13-23-59)65(41-81(69)113-54-88(100)101)31-68-36-76(106-47-58-20-10-3-11-21-58)64(40-80(68)112-53-87(98)99)30-67-35-75(105-46-57-18-8-2-9-19-57)63(39-79(67)111-52-86(96)97)29-66-34-74(104-45-56-16-6-1-7-17-56)62(38-78(66)110-51-85(94)95)28-61-33-72(91)26-27-73(61)109-50-84(92)93/h1-27,33-43,90-91H,28-32,44-55H2,(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)
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>1.50E+4n/an/an/an/an/an/a7.5n/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of cathepsin G at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Suc-Ala-Ala-Pro-Phe-pNA.


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50279770
PNG
(2-{4-benzyloxy-5-[5-benzyloxy-4-(5-benzyloxy-4-{5-...)
Show SMILES OCc1cc(OCc2ccccc2)c(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(OCc6ccccc6)c(Cc6cc(O)ccc6OCC(O)=O)cc5OCC(O)=O)cc4OCC(O)=O)cc3OCC(O)=O)cc2OCC(O)=O)cc1OCC(O)=O
Show InChI InChI=1S/C89H80O25/c90-44-71-43-82(108-49-60-24-14-5-15-25-60)70(42-83(71)114-55-89(102)103)32-69-37-77(107-48-59-22-12-4-13-23-59)65(41-81(69)113-54-88(100)101)31-68-36-76(106-47-58-20-10-3-11-21-58)64(40-80(68)112-53-87(98)99)30-67-35-75(105-46-57-18-8-2-9-19-57)63(39-79(67)111-52-86(96)97)29-66-34-74(104-45-56-16-6-1-7-17-56)62(38-78(66)110-51-85(94)95)28-61-33-72(91)26-27-73(61)109-50-84(92)93/h1-27,33-43,90-91H,28-32,44-55H2,(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)
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>1.50E+4n/an/an/an/an/an/a7.5n/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA.


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
More data for this
Ligand-Target Pair