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SMILES: O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1

InChI Key: InChIKey=FQWRPTGXPCRNNP-YKDOIGRJSA-N

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 2 hits for monomerid = 381715   
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
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))
BDBM381715
PNG
(US10272079, Compound 72)
Show SMILES O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1 |r|
Show InChI InChI=1S/C62H90N8O14S2/c71-61(65-27-35-77-39-43-81-45-41-79-37-29-67-85(73,74)53-21-17-51(18-22-53)83-59-55-15-5-3-13-49(55)47-57(59)69-31-9-1-10-32-69)63-25-7-8-26-64-62(72)66-28-36-78-40-44-82-46-42-80-38-30-68-86(75,76)54-23-19-52(20-24-54)84-60-56-16-6-4-14-50(56)48-58(60)70-33-11-2-12-34-70/h3-6,13-24,57-60,67-68H,1-2,7-12,25-48H2,(H2,63,65,71)(H2,64,66,72)/t57-,58-,59-,60-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5.62n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti...


J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q2251MHH
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Rattus norvegicus)
BDBM381715
PNG
(US10272079, Compound 72)
Show SMILES O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1 |r|
Show InChI InChI=1S/C62H90N8O14S2/c71-61(65-27-35-77-39-43-81-45-41-79-37-29-67-85(73,74)53-21-17-51(18-22-53)83-59-55-15-5-3-13-49(55)47-57(59)69-31-9-1-10-32-69)63-25-7-8-26-64-62(72)66-28-36-78-40-44-82-46-42-80-38-30-68-86(75,76)54-23-19-52(20-24-54)84-60-56-16-6-4-14-50(56)48-58(60)70-33-11-2-12-34-70/h3-6,13-24,57-60,67-68H,1-2,7-12,25-48H2,(H2,63,65,71)(H2,64,66,72)/t57-,58-,59-,60-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5.01n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti...


J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q2251MHH
More data for this
Ligand-Target Pair