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Compile Data Set for Download or QSAR

Found 5 hits of Enz. Inhib. data with enzyme = 'cIAP-1 BIR3' and Substrate = 'Smac-derived peptide'   
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
cIAP-1 BIR3


(Homo sapiens (human))
BDBM26207
PNG
((2R,5S,8S)-8-[(2S)-2-(methylamino)propanamido]-7-o...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C28H34N4O3/c1-17(29-2)26(33)31-23-16-19-9-4-6-12-21(19)24-14-15-25(32(24)28(23)35)27(34)30-22-13-7-10-18-8-3-5-11-20(18)22/h3-6,8-9,11-12,17,22-25,29H,7,10,13-16H2,1-2H3,(H,30,34)(H,31,33)/t17-,22+,23-,24+,25-/m0/s1
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PubMed
1.10 -12.1n/an/an/an/an/a7.522



Shanghai Institute of Organic Chemistry



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7352-5 (2008)


Article DOI: 10.1021/jm801146d
BindingDB Entry DOI: 10.7270/Q2HQ3X7Z
More data for this
Ligand-Target Pair
cIAP-1 BIR3


(Homo sapiens (human))
BDBM13212
PNG
((3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylam...)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H36N4O3/c1-3-22(29-2)26(33)30-23-16-10-15-21-17-18-24(32(21)28(23)35)27(34)31-25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,21-25,29H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1
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Article
PubMed
1.30 -12.0n/an/an/an/an/a7.522



Shanghai Institute of Organic Chemistry



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7352-5 (2008)


Article DOI: 10.1021/jm801146d
BindingDB Entry DOI: 10.7270/Q2HQ3X7Z
More data for this
Ligand-Target Pair
cIAP-1 BIR3


(Homo sapiens (human))
BDBM26206
PNG
((2R,5S,8S)-N-(diphenylmethyl)-8-[(2S)-2-(methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H34N4O3/c1-20(32-2)29(36)33-25-19-23-15-9-10-16-24(23)26-17-18-27(35(26)31(25)38)30(37)34-28(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,20,25-28,32H,17-19H2,1-2H3,(H,33,36)(H,34,37)/t20-,25-,26+,27-/m0/s1
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3 -11.5n/an/an/an/an/a7.522



Shanghai Institute of Organic Chemistry



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7352-5 (2008)


Article DOI: 10.1021/jm801146d
BindingDB Entry DOI: 10.7270/Q2HQ3X7Z
More data for this
Ligand-Target Pair
cIAP-1 BIR3


(Homo sapiens (human))
BDBM26209
PNG
((2R,6S,9S)-N-(diphenylmethyl)-9-[(2S)-2-(methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H36N4O3/c1-21(33-2)30(37)34-26-20-24-16-9-10-17-25(24)27-18-11-19-28(36(27)32(26)39)31(38)35-29(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-10,12-17,21,26-29,33H,11,18-20H2,1-2H3,(H,34,37)(H,35,38)/t21-,26-,27+,28-/m0/s1
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PubMed
13 -10.6n/an/an/an/an/a7.522



Shanghai Institute of Organic Chemistry



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7352-5 (2008)


Article DOI: 10.1021/jm801146d
BindingDB Entry DOI: 10.7270/Q2HQ3X7Z
More data for this
Ligand-Target Pair
cIAP-1 BIR3


(Homo sapiens (human))
BDBM26208
PNG
((2R,5S,8S)-8-[(2S)-2-(methylamino)propanamido]-7-o...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H]1CCCc2ccccc12
Show InChI InChI=1S/C28H34N4O3/c1-17(29-2)26(33)31-23-16-19-9-4-6-12-21(19)24-14-15-25(32(24)28(23)35)27(34)30-22-13-7-10-18-8-3-5-11-20(18)22/h3-6,8-9,11-12,17,22-25,29H,7,10,13-16H2,1-2H3,(H,30,34)(H,31,33)/t17-,22-,23-,24+,25-/m0/s1
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150 -9.21n/an/an/an/an/a7.522



Shanghai Institute of Organic Chemistry



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7352-5 (2008)


Article DOI: 10.1021/jm801146d
BindingDB Entry DOI: 10.7270/Q2HQ3X7Z
More data for this
Ligand-Target Pair