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PubMed code 22871580

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
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50390490
PNG
(CHEMBL2071603)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)N(CCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C95H118N20O16/c1-94(2)74(114(72-42-40-60-30-16-18-32-62(60)82(72)94)50-44-76(116)100-46-22-20-34-66-86(126)108-64(36-24-48-102-92(96)97)84(124)104-56-78(118)106-70(54-80(120)121)90(130)112-68(88(128)110-66)52-58-26-10-8-11-27-58)38-14-6-5-7-15-39-75-95(3,4)83-63-33-19-17-31-61(63)41-43-73(83)115(75)51-45-77(117)101-47-23-21-35-67-87(127)109-65(37-25-49-103-93(98)99)85(125)105-57-79(119)107-71(55-81(122)123)91(131)113-69(89(129)111-67)53-59-28-12-9-13-29-59/h5-19,26-33,38-43,64-71H,20-25,34-37,44-57H2,1-4H3,(H21-,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131)/p+1/t64-,65-,66-,67-,68+,69+,70-,71-/m0/s1
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PubMed
0.0430n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting


Bioorg Med Chem Lett 22: 5405-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.044
BindingDB Entry DOI: 10.7270/Q2H70GW4
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50390491
PNG
(CHEMBL2071604)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)N(CCC(O)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C68H79N11O10/c1-67(2)54(28-11-6-5-7-12-29-55-68(3,4)61-47-25-16-14-23-45(47)31-33-53(61)79(55)39-35-58(82)83)78(52-32-30-44-22-13-15-24-46(44)60(52)67)38-34-56(80)71-36-18-17-26-49-63(87)75-48(27-19-37-72-66(69)70)62(86)73-42-57(81)74-51(41-59(84)85)65(89)77-50(64(88)76-49)40-43-20-9-8-10-21-43/h5-16,20-25,28-33,48-51H,17-19,26-27,34-42H2,1-4H3,(H11-,69,70,71,72,73,74,75,76,77,80,81,82,83,84,85,86,87,88,89)/p+1/t48-,49-,50+,51-/m0/s1
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0.663n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting


Bioorg Med Chem Lett 22: 5405-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.044
BindingDB Entry DOI: 10.7270/Q2H70GW4
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50390492
PNG
(CHEMBL2071605)
Show SMILES NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
Show InChI InChI=1S/C27H41N9O8/c28-10-2-1-4-18-24(42)34-17(5-3-11-31-27(29)30)23(41)32-14-21(38)33-20(13-22(39)40)26(44)36-19(25(43)35-18)12-15-6-8-16(37)9-7-15/h6-9,17-20,37H,1-5,10-14,28H2,(H,32,41)(H,33,38)(H,34,42)(H,35,43)(H,36,44)(H,39,40)(H4,29,30,31)/t17-,18-,19+,20-/m0/s1
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2.27n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting


Bioorg Med Chem Lett 22: 5405-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.044
BindingDB Entry DOI: 10.7270/Q2H70GW4
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50390490
PNG
(CHEMBL2071603)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)N(CCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C95H118N20O16/c1-94(2)74(114(72-42-40-60-30-16-18-32-62(60)82(72)94)50-44-76(116)100-46-22-20-34-66-86(126)108-64(36-24-48-102-92(96)97)84(124)104-56-78(118)106-70(54-80(120)121)90(130)112-68(88(128)110-66)52-58-26-10-8-11-27-58)38-14-6-5-7-15-39-75-95(3,4)83-63-33-19-17-31-61(63)41-43-73(83)115(75)51-45-77(117)101-47-23-21-35-67-87(127)109-65(37-25-49-103-93(98)99)85(125)105-57-79(119)107-71(55-81(122)123)91(131)113-69(89(129)111-67)53-59-28-12-9-13-29-59/h5-19,26-33,38-43,64-71H,20-25,34-37,44-57H2,1-4H3,(H21-,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131)/p+1/t64-,65-,66-,67-,68+,69+,70-,71-/m0/s1
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n/an/a 0.281n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting


Bioorg Med Chem Lett 22: 5405-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.044
BindingDB Entry DOI: 10.7270/Q2H70GW4
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50390492
PNG
(CHEMBL2071605)
Show SMILES NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
Show InChI InChI=1S/C27H41N9O8/c28-10-2-1-4-18-24(42)34-17(5-3-11-31-27(29)30)23(41)32-14-21(38)33-20(13-22(39)40)26(44)36-19(25(43)35-18)12-15-6-8-16(37)9-7-15/h6-9,17-20,37H,1-5,10-14,28H2,(H,32,41)(H,33,38)(H,34,42)(H,35,43)(H,36,44)(H,39,40)(H4,29,30,31)/t17-,18-,19+,20-/m0/s1
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n/an/a 3.52n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting


Bioorg Med Chem Lett 22: 5405-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.044
BindingDB Entry DOI: 10.7270/Q2H70GW4
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50390491
PNG
(CHEMBL2071604)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)N(CCC(O)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C68H79N11O10/c1-67(2)54(28-11-6-5-7-12-29-55-68(3,4)61-47-25-16-14-23-45(47)31-33-53(61)79(55)39-35-58(82)83)78(52-32-30-44-22-13-15-24-46(44)60(52)67)38-34-56(80)71-36-18-17-26-49-63(87)75-48(27-19-37-72-66(69)70)62(86)73-42-57(81)74-51(41-59(84)85)65(89)77-50(64(88)76-49)40-43-20-9-8-10-21-43/h5-16,20-25,28-33,48-51H,17-19,26-27,34-42H2,1-4H3,(H11-,69,70,71,72,73,74,75,76,77,80,81,82,83,84,85,86,87,88,89)/p+1/t48-,49-,50+,51-/m0/s1
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n/an/a 4.31n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting


Bioorg Med Chem Lett 22: 5405-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.044
BindingDB Entry DOI: 10.7270/Q2H70GW4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%