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BDBM50060329 CHEMBL385442::{2-{4-[5-Carboxymethoxy-4-(5-hydroxy-2-methoxy-4-methyl-benzyl)-2-methoxy-benzyl]-5-hydroxy-2-methoxy-benzyl}-5-[4-(2-carboxymethoxy-5-methoxy-benzyl)-2-hydroxy-5-methoxy-benzyl]-4-methoxy-phenoxy}-acetic acid

SMILES: COc1ccc(OCC(O)=O)c(Cc2cc(O)c(Cc3cc(OCC(O)=O)c(Cc4cc(O)c(Cc5cc(OCC(O)=O)c(Cc6cc(O)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1

InChI Key: InChIKey=QKNYYCRUUWEYEA-UHFFFAOYSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50060329   
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))
BDBM50060329
PNG
(CHEMBL385442 | {2-{4-[5-Carboxymethoxy-4-(5-hydrox...)
Show SMILES COc1ccc(OCC(O)=O)c(Cc2cc(O)c(Cc3cc(OCC(O)=O)c(Cc4cc(O)c(Cc5cc(OCC(O)=O)c(Cc6cc(O)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
Show InChI InChI=1S/C54H56O18/c1-29-10-45(65-3)33(17-41(29)55)14-38-22-48(68-6)36(24-50(38)71-27-53(60)61)12-31-21-47(67-5)35(19-43(31)57)15-39-23-49(69-7)37(25-51(39)72-28-54(62)63)11-30-20-46(66-4)34(18-42(30)56)13-32-16-40(64-2)8-9-44(32)70-26-52(58)59/h8-10,16-25,55-57H,11-15,26-28H2,1-7H3,(H,58,59)(H,60,61)(H,62,63)
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PC sid
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Article
PubMed
1.30E+3n/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)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50060329
PNG
(CHEMBL385442 | {2-{4-[5-Carboxymethoxy-4-(5-hydrox...)
Show SMILES COc1ccc(OCC(O)=O)c(Cc2cc(O)c(Cc3cc(OCC(O)=O)c(Cc4cc(O)c(Cc5cc(OCC(O)=O)c(Cc6cc(O)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
Show InChI InChI=1S/C54H56O18/c1-29-10-45(65-3)33(17-41(29)55)14-38-22-48(68-6)36(24-50(38)71-27-53(60)61)12-31-21-47(67-5)35(19-43(31)57)15-39-23-49(69-7)37(25-51(39)72-28-54(62)63)11-30-20-46(66-4)34(18-42(30)56)13-32-16-40(64-2)8-9-44(32)70-26-52(58)59/h8-10,16-25,55-57H,11-15,26-28H2,1-7H3,(H,58,59)(H,60,61)(H,62,63)
PDB

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antibodypedia
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PC cid
PC sid
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Article
PubMed
>1.50E+4n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens)
BDBM50060329
PNG
(CHEMBL385442 | {2-{4-[5-Carboxymethoxy-4-(5-hydrox...)
Show SMILES COc1ccc(OCC(O)=O)c(Cc2cc(O)c(Cc3cc(OCC(O)=O)c(Cc4cc(O)c(Cc5cc(OCC(O)=O)c(Cc6cc(O)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
Show InChI InChI=1S/C54H56O18/c1-29-10-45(65-3)33(17-41(29)55)14-38-22-48(68-6)36(24-50(38)71-27-53(60)61)12-31-21-47(67-5)35(19-43(31)57)15-39-23-49(69-7)37(25-51(39)72-28-54(62)63)11-30-20-46(66-4)34(18-42(30)56)13-32-16-40(64-2)8-9-44(32)70-26-52(58)59/h8-10,16-25,55-57H,11-15,26-28H2,1-7H3,(H,58,59)(H,60,61)(H,62,63)
PDB
MMDB

NCI pathway
Reactome pathway
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antibodypedia
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PC cid
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Article
PubMed
>1.50E+4n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair