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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Na+/H+ exchanger regulatory factor-1 PDZ domain (PDZ2)'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM228839
PNG
(b-PTHRct-22 | biotin-DEEASCPERPPALLQEEWETVM)
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](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)[C@@H](C)O)C(C)C)C(O)=O
Show InChI InChI=1S/C119H181N29O42S3/c1-55(2)47-73(106(177)138-74(48-56(3)4)105(176)131-64(27-34-84(120)151)99(170)129-66(29-36-87(155)156)100(171)130-68(31-38-89(159)160)103(174)139-75(49-61-51-124-63-20-12-11-19-62(61)63)107(178)133-70(33-40-91(163)164)104(175)144-94(60(9)150)113(184)143-93(57(5)6)112(183)136-72(117(188)189)41-46-192-10)137-96(167)59(8)126-110(181)80-22-17-44-147(80)116(187)82-24-18-45-148(82)114(185)71(21-15-42-123-118(121)122)135-102(173)69(32-39-90(161)162)134-111(182)81-23-16-43-146(81)115(186)78(53-191)141-109(180)77(52-149)140-97(168)58(7)125-98(169)65(28-35-86(153)154)128-101(172)67(30-37-88(157)158)132-108(179)76(50-92(165)166)127-85(152)26-14-13-25-83-95-79(54-193-83)142-119(190)145-95/h11-12,19-20,51,55-60,64-83,93-95,124,149-150,191H,13-18,21-50,52-54H2,1-10H3,(H2,120,151)(H,125,169)(H,126,181)(H,127,152)(H,128,172)(H,129,170)(H,130,171)(H,131,176)(H,132,179)(H,133,178)(H,134,182)(H,135,173)(H,136,183)(H,137,167)(H,138,177)(H,139,174)(H,140,168)(H,141,180)(H,143,184)(H,144,175)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,188,189)(H4,121,122,123)(H2,142,145,190)/t58-,59-,60+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,93-,94-,95-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
7.00E+3 -29.2n/an/an/an/an/a7.423



The University of Queensland



Assay Description
Competition assays were performed in FP buffer (DTT was avoided for Cys-PTHRct-9) containing fixed concentrations of both the fluorescently labeled p...


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 (PDZ2)


(Homo sapiens (Human))
BDBM228839
PNG
(b-PTHRct-22 | biotin-DEEASCPERPPALLQEEWETVM)
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](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)[C@@H](C)O)C(C)C)C(O)=O
Show InChI InChI=1S/C119H181N29O42S3/c1-55(2)47-73(106(177)138-74(48-56(3)4)105(176)131-64(27-34-84(120)151)99(170)129-66(29-36-87(155)156)100(171)130-68(31-38-89(159)160)103(174)139-75(49-61-51-124-63-20-12-11-19-62(61)63)107(178)133-70(33-40-91(163)164)104(175)144-94(60(9)150)113(184)143-93(57(5)6)112(183)136-72(117(188)189)41-46-192-10)137-96(167)59(8)126-110(181)80-22-17-44-147(80)116(187)82-24-18-45-148(82)114(185)71(21-15-42-123-118(121)122)135-102(173)69(32-39-90(161)162)134-111(182)81-23-16-43-146(81)115(186)78(53-191)141-109(180)77(52-149)140-97(168)58(7)125-98(169)65(28-35-86(153)154)128-101(172)67(30-37-88(157)158)132-108(179)76(50-92(165)166)127-85(152)26-14-13-25-83-95-79(54-193-83)142-119(190)145-95/h11-12,19-20,51,55-60,64-83,93-95,124,149-150,191H,13-18,21-50,52-54H2,1-10H3,(H2,120,151)(H,125,169)(H,126,181)(H,127,152)(H,128,172)(H,129,170)(H,130,171)(H,131,176)(H,132,179)(H,133,178)(H,134,182)(H,135,173)(H,136,183)(H,137,167)(H,138,177)(H,139,174)(H,140,168)(H,141,180)(H,143,184)(H,144,175)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,188,189)(H4,121,122,123)(H2,142,145,190)/t58-,59-,60+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,93-,94-,95-/m0/s1
PDB

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.15E+4n/an/an/a7.415



The University of Queensland



Assay Description
SPR measurements were performed with a Biacore X100 instrument (GE Healthcare Life Sciences, Piscataway, NJ) at 15.0 °C. The biotinylated PTHRct-...


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 (PDZ2)


(Homo sapiens (Human))
BDBM228845
PNG
(FITC-LQEEWETVM | FITC-PTHRct9)
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](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)[C@@H](C)O)C(C)C)C(O)=O
Show InChI InChI=1S/C72H88N12O23S2/c1-33(2)27-51(82-71(108)75-37-11-14-42-41(29-37)70(105)107-72(42)43-15-12-38(86)30-53(43)106-54-31-39(87)13-16-44(54)72)65(99)78-46(17-21-55(73)88)61(95)76-47(18-22-56(89)90)62(96)77-48(19-23-57(91)92)63(97)81-52(28-36-32-74-45-10-8-7-9-40(36)45)66(100)79-49(20-24-58(93)94)64(98)84-60(35(5)85)68(102)83-59(34(3)4)67(101)80-50(69(103)104)25-26-109-6/h7-16,29-35,46-52,59-60,74,85-87H,17-28H2,1-6H3,(H2,73,88)(H,76,95)(H,77,96)(H,78,99)(H,79,100)(H,80,101)(H,81,97)(H,83,102)(H,84,98)(H,89,90)(H,91,92)(H,93,94)(H,103,104)(H2,75,82,108)/t35-,46+,47+,48+,49+,50+,51+,52+,59+,60+/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.40E+3n/an/an/a7.423



The University of Queensland



Assay Description
Competition assays were performed in FP buffer (DTT was avoided for Cys-PTHRct-9) containing fixed concentrations of both the fluorescently labeled p...


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 (PDZ2)


(Homo sapiens (Human))
BDBM228845
PNG
(FITC-LQEEWETVM | FITC-PTHRct9)
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](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)[C@@H](C)O)C(C)C)C(O)=O
Show InChI InChI=1S/C72H88N12O23S2/c1-33(2)27-51(82-71(108)75-37-11-14-42-41(29-37)70(105)107-72(42)43-15-12-38(86)30-53(43)106-54-31-39(87)13-16-44(54)72)65(99)78-46(17-21-55(73)88)61(95)76-47(18-22-56(89)90)62(96)77-48(19-23-57(91)92)63(97)81-52(28-36-32-74-45-10-8-7-9-40(36)45)66(100)79-49(20-24-58(93)94)64(98)84-60(35(5)85)68(102)83-59(34(3)4)67(101)80-50(69(103)104)25-26-109-6/h7-16,29-35,46-52,59-60,74,85-87H,17-28H2,1-6H3,(H2,73,88)(H,76,95)(H,77,96)(H,78,99)(H,79,100)(H,80,101)(H,81,97)(H,83,102)(H,84,98)(H,89,90)(H,91,92)(H,93,94)(H,103,104)(H2,75,82,108)/t35-,46+,47+,48+,49+,50+,51+,52+,59+,60+/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 600n/an/an/a7.023



The University of Queensland



Assay Description
Competition assays were performed in FP buffer (DTT was avoided for Cys-PTHRct-9) containing fixed concentrations of both the fluorescently labeled p...


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 (PDZ2)


(Homo sapiens (Human))
BDBM228845
PNG
(FITC-LQEEWETVM | FITC-PTHRct9)
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](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)[C@@H](C)O)C(C)C)C(O)=O
Show InChI InChI=1S/C72H88N12O23S2/c1-33(2)27-51(82-71(108)75-37-11-14-42-41(29-37)70(105)107-72(42)43-15-12-38(86)30-53(43)106-54-31-39(87)13-16-44(54)72)65(99)78-46(17-21-55(73)88)61(95)76-47(18-22-56(89)90)62(96)77-48(19-23-57(91)92)63(97)81-52(28-36-32-74-45-10-8-7-9-40(36)45)66(100)79-49(20-24-58(93)94)64(98)84-60(35(5)85)68(102)83-59(34(3)4)67(101)80-50(69(103)104)25-26-109-6/h7-16,29-35,46-52,59-60,74,85-87H,17-28H2,1-6H3,(H2,73,88)(H,76,95)(H,77,96)(H,78,99)(H,79,100)(H,80,101)(H,81,97)(H,83,102)(H,84,98)(H,89,90)(H,91,92)(H,93,94)(H,103,104)(H2,75,82,108)/t35-,46+,47+,48+,49+,50+,51+,52+,59+,60+/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 600n/an/an/a7.423



The University of Queensland



Assay Description
Competition assays were performed in FP buffer (DTT was avoided for Cys-PTHRct-9) containing fixed concentrations of both the fluorescently labeled p...


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 (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=1S/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+/m1/s1
PDB

GoogleScholar
AffyNet 
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 (PDZ2)


(Homo sapiens (Human))
BDBM228845
PNG
(FITC-LQEEWETVM | FITC-PTHRct9)
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](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)[C@@H](C)O)C(C)C)C(O)=O
Show InChI InChI=1S/C72H88N12O23S2/c1-33(2)27-51(82-71(108)75-37-11-14-42-41(29-37)70(105)107-72(42)43-15-12-38(86)30-53(43)106-54-31-39(87)13-16-44(54)72)65(99)78-46(17-21-55(73)88)61(95)76-47(18-22-56(89)90)62(96)77-48(19-23-57(91)92)63(97)81-52(28-36-32-74-45-10-8-7-9-40(36)45)66(100)79-49(20-24-58(93)94)64(98)84-60(35(5)85)68(102)83-59(34(3)4)67(101)80-50(69(103)104)25-26-109-6/h7-16,29-35,46-52,59-60,74,85-87H,17-28H2,1-6H3,(H2,73,88)(H,76,95)(H,77,96)(H,78,99)(H,79,100)(H,80,101)(H,81,97)(H,83,102)(H,84,98)(H,89,90)(H,91,92)(H,93,94)(H,103,104)(H2,75,82,108)/t35-,46+,47+,48+,49+,50+,51+,52+,59+,60+/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 400n/an/an/a6.423



The University of Queensland



Assay Description
Competition assays were performed in FP buffer (DTT was avoided for Cys-PTHRct-9) containing fixed concentrations of both the fluorescently labeled p...


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