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PubMed code 23106316

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
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
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))
BDBM50399645
PNG
(CHEMBL1213203)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(O)=O |r|
Show InChI InChI=1S/C135H197N35O44S2/c1-9-67(5)107(129(210)148-69(7)109(190)158-92(60-104(184)185)123(204)162-91(122(203)167-96(65-215)132(213)214)59-73-63-147-77-29-18-17-27-75(73)77)169-126(207)90(58-72-33-35-74(172)36-34-72)161-125(206)94(62-106(188)189)164-121(202)89(57-71-25-15-12-16-26-71)160-124(205)93(61-105(186)187)163-111(192)78(30-20-51-145-134(140)141)149-120(201)88(56-70-23-13-11-14-24-70)159-117(198)85(49-54-216-8)155-116(197)83(40-46-101(178)179)151-112(193)80(37-43-98(137)173)150-113(194)81(38-44-99(174)175)152-114(195)82(39-45-100(176)177)153-115(196)84(41-47-102(180)181)154-127(208)95(64-171)166-119(200)87(55-66(3)4)165-130(211)108(68(6)10-2)168-118(199)79(31-21-52-146-135(142)143)156-128(209)97-32-22-53-170(97)131(212)86(42-48-103(182)183)157-110(191)76(136)28-19-50-144-133(138)139/h11-18,23-27,29,33-36,63,66-69,76,78-97,107-108,147,171-172,215H,9-10,19-22,28,30-32,37-62,64-65,136H2,1-8H3,(H2,137,173)(H,148,210)(H,149,201)(H,150,194)(H,151,193)(H,152,195)(H,153,196)(H,154,208)(H,155,197)(H,156,209)(H,157,191)(H,158,190)(H,159,198)(H,160,205)(H,161,206)(H,162,204)(H,163,192)(H,164,202)(H,165,211)(H,166,200)(H,167,203)(H,168,199)(H,169,207)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,213,214)(H4,138,139,144)(H4,140,141,145)(H4,142,143,146)/t67-,68-,69-,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,107-,108-/m0/s1
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Article
PubMed
n/an/an/an/a 1.42E+4n/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Increase in thermal stability of PDK1 by differential scanning fluorimetry


J Med Chem 55: 9817-30 (2012)


Article DOI: 10.1021/jm3010477
BindingDB Entry DOI: 10.7270/Q2PV6MHW
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))
BDBM50399645
PNG
(CHEMBL1213203)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(O)=O |r|
Show InChI InChI=1S/C135H197N35O44S2/c1-9-67(5)107(129(210)148-69(7)109(190)158-92(60-104(184)185)123(204)162-91(122(203)167-96(65-215)132(213)214)59-73-63-147-77-29-18-17-27-75(73)77)169-126(207)90(58-72-33-35-74(172)36-34-72)161-125(206)94(62-106(188)189)164-121(202)89(57-71-25-15-12-16-26-71)160-124(205)93(61-105(186)187)163-111(192)78(30-20-51-145-134(140)141)149-120(201)88(56-70-23-13-11-14-24-70)159-117(198)85(49-54-216-8)155-116(197)83(40-46-101(178)179)151-112(193)80(37-43-98(137)173)150-113(194)81(38-44-99(174)175)152-114(195)82(39-45-100(176)177)153-115(196)84(41-47-102(180)181)154-127(208)95(64-171)166-119(200)87(55-66(3)4)165-130(211)108(68(6)10-2)168-118(199)79(31-21-52-146-135(142)143)156-128(209)97-32-22-53-170(97)131(212)86(42-48-103(182)183)157-110(191)76(136)28-19-50-144-133(138)139/h11-18,23-27,29,33-36,63,66-69,76,78-97,107-108,147,171-172,215H,9-10,19-22,28,30-32,37-62,64-65,136H2,1-8H3,(H2,137,173)(H,148,210)(H,149,201)(H,150,194)(H,151,193)(H,152,195)(H,153,196)(H,154,208)(H,155,197)(H,156,209)(H,157,191)(H,158,190)(H,159,198)(H,160,205)(H,161,206)(H,162,204)(H,163,192)(H,164,202)(H,165,211)(H,166,200)(H,167,203)(H,168,199)(H,169,207)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,213,214)(H4,138,139,144)(H4,140,141,145)(H4,142,143,146)/t67-,68-,69-,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,107-,108-/m0/s1
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Article
PubMed
n/an/an/a 43n/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Binding affinity to PDK1


J Med Chem 55: 9817-30 (2012)


Article DOI: 10.1021/jm3010477
BindingDB Entry DOI: 10.7270/Q2PV6MHW
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))
BDBM50399649
PNG
(CHEMBL2177659)
Show SMILES OC(=O)C(C(CC(=O)c1ccc(I)cc1)c1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C22H17IO5/c23-17-9-7-14(8-10-17)19(24)12-18(20(21(25)26)22(27)28)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,18,20H,12H2,(H,25,26)(H,27,28)
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Article
PubMed
n/an/an/an/a 1.30E+4n/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Increase in thermal stability of PDK1 by differential scanning fluorimetry


J Med Chem 55: 9817-30 (2012)


Article DOI: 10.1021/jm3010477
BindingDB Entry DOI: 10.7270/Q2PV6MHW
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))
BDBM50399648
PNG
(CHEMBL2177686)
Show SMILES OC(=O)C(C(CC(=O)c1ccc2c(c1)[nH]c1ccccc21)c1ccccc1)C(O)=O
Show InChI InChI=1S/C24H19NO5/c26-21(13-18(14-6-2-1-3-7-14)22(23(27)28)24(29)30)15-10-11-17-16-8-4-5-9-19(16)25-20(17)12-15/h1-12,18,22,25H,13H2,(H,27,28)(H,29,30)
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PubMed
n/an/an/an/a 3.02E+4n/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Increase in thermal stability of PDK1 by differential scanning fluorimetry


J Med Chem 55: 9817-30 (2012)


Article DOI: 10.1021/jm3010477
BindingDB Entry DOI: 10.7270/Q2PV6MHW
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))
BDBM50399646
PNG
(CHEMBL2177668 | PS210)
Show SMILES OC(=O)C(C(CC(=O)c1ccc(cc1)C(F)(F)F)c1ccccc1)C(O)=O
Show InChI InChI=1S/C19H15F3O5/c20-19(21,22)13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16(17(24)25)18(26)27/h1-9,14,16H,10H2,(H,24,25)(H,26,27)
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PDB
Article
PubMed
n/an/an/an/a 8.58E+4n/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Increase in thermal stability of PDK1 by differential scanning fluorimetry


J Med Chem 55: 9817-30 (2012)


Article DOI: 10.1021/jm3010477
BindingDB Entry DOI: 10.7270/Q2PV6MHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))
BDBM50399647
PNG
(CHEMBL2177670)
Show SMILES OC(=O)C(C(CC(=O)c1ccc(I)cc1)c1ccccc1)C(O)=O
Show InChI InChI=1S/C18H15IO5/c19-13-8-6-12(7-9-13)15(20)10-14(11-4-2-1-3-5-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24)
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Article
PubMed
n/an/an/an/a 6.00E+4n/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Increase in thermal stability of PDK1 by differential scanning fluorimetry


J Med Chem 55: 9817-30 (2012)


Article DOI: 10.1021/jm3010477
BindingDB Entry DOI: 10.7270/Q2PV6MHW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%