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BDBM228840 PTHRct-8::QEEWETVM

SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(O)=O

InChI Key: InChIKey=FKRZDQNSNWXNIE-GAOYKYMNNA-N

Data: 2 Kd  2 ITC

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 = 228840   
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
Na+/H+ exchanger regulatory factor-1 PDZ domain (PDZ2)


(Homo sapiens (Human))
BDBM228840
PNG
(PTHRct-8 | QEEWETVM)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(O)=O
Show InChI InChI=1/C45H66N10O17S/c1-21(2)36(43(69)52-30(45(71)72)17-18-73-4)54-44(70)37(22(3)56)55-41(67)29(12-16-35(62)63)51-42(68)31(19-23-20-48-26-8-6-5-7-24(23)26)53-40(66)28(11-15-34(60)61)50-39(65)27(10-14-33(58)59)49-38(64)25(46)9-13-32(47)57/h5-8,20-22,25,27-31,36-37,48,56H,9-19,46H2,1-4H3,(H2,47,57)(H,49,64)(H,50,65)(H,51,68)(H,52,69)(H,53,66)(H,54,70)(H,55,67)(H,58,59)(H,60,61)(H,62,63)(H,71,72)/t22-,25+,27+,28+,29+,30+,31+,36+,37+/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 9.70E+3n/an/an/a8.025



The University of Queensland



Assay Description
ITC measurements were conducted on a Microcal iTC200 (Malvern Instruments) in buffer consisting of 25 mM Tris (pH 8.0) and 100 mM NaCl. Proteins were...


Biochemistry 56: 2584-2593 (2017)


Article DOI: 10.1021/acs.biochem.7b00078
BindingDB Entry DOI: 10.7270/Q2QV3KD9
More data for this
Ligand-Target Pair
Na+/H+ exchanger regulatory factor-1 PDZ domain (PDZ1)


(Homo sapiens (Human))
BDBM228840
PNG
(PTHRct-8 | QEEWETVM)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(O)=O
Show InChI InChI=1/C45H66N10O17S/c1-21(2)36(43(69)52-30(45(71)72)17-18-73-4)54-44(70)37(22(3)56)55-41(67)29(12-16-35(62)63)51-42(68)31(19-23-20-48-26-8-6-5-7-24(23)26)53-40(66)28(11-15-34(60)61)50-39(65)27(10-14-33(58)59)49-38(64)25(46)9-13-32(47)57/h5-8,20-22,25,27-31,36-37,48,56H,9-19,46H2,1-4H3,(H2,47,57)(H,49,64)(H,50,65)(H,51,68)(H,52,69)(H,53,66)(H,54,70)(H,55,67)(H,58,59)(H,60,61)(H,62,63)(H,71,72)/t22-,25+,27+,28+,29+,30+,31+,36+,37+/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.17E+4n/an/an/a8.025



The University of Queensland



Assay Description
ITC measurements were conducted on a Microcal iTC200 (Malvern Instruments) in buffer consisting of 25 mM Tris (pH 8.0) and 100 mM NaCl. Proteins were...


Biochemistry 56: 2584-2593 (2017)


Article DOI: 10.1021/acs.biochem.7b00078
BindingDB Entry DOI: 10.7270/Q2QV3KD9
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 228840
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Na+/H+ exchanger regulatory factor-1 PDZ domain (PDZ1)

(Homo sapiens (Human))
BDBM228840
JPEG
(PTHRct-8 | QEEWETVM)
GoogleScholar
PDB
PC cid
PC sid
-6.693.85-10.67.93825



The University of Queensland





Biochemistry 56: 2584-2593 (2017)

Na+/H+ exchanger regulatory factor-1 PDZ domain (PDZ2)

(Homo sapiens (Human))
BDBM228840
JPEG
(PTHRct-8 | QEEWETVM)
GoogleScholar
PDB
PC cid
PC sid
-6.9314.7-21.68.01825



The University of Queensland





Biochemistry 56: 2584-2593 (2017)