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BDBM139080 US8883771, 26

SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccc(NC(=O)N2CC[C@H]3CC[C@H](N3C(=O)[C@H](C2)NC(=O)[C@H](C)NC)C(=O)N[C@@H]2C[C@@H]2c2ccccc2)cc1

InChI Key: InChIKey=SMKPRIZPBZJBSP-XSJWLWIASA-N

Data: 3 IC50

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 139080   
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
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM139080
PNG
(US8883771, 26)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccc(NC(=O)N2CC[C@H]3CC[C@H](N3C(=O)[C@H](C2)NC(=O)[C@H](C)NC)C(=O)N[C@@H]2C[C@@H]2c2ccccc2)cc1
Show InChI InChI=1S/C54H70N12O8/c1-31(55-3)47(67)61-43-29-63(25-23-37-19-21-45(65(37)51(43)71)49(69)59-41-27-39(41)33-11-7-5-8-12-33)53(73)57-35-15-17-36(18-16-35)58-54(74)64-26-24-38-20-22-46(50(70)60-42-28-40(42)34-13-9-6-10-14-34)66(38)52(72)44(30-64)62-48(68)32(2)56-4/h5-18,31-32,37-46,55-56H,19-30H2,1-4H3,(H,57,73)(H,58,74)(H,59,69)(H,60,70)(H,61,67)(H,62,68)/t31-,32-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-/m0/s1
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US Patent
n/an/a<1.00E+3n/an/an/an/a7.5n/a



The Regents of the University of Michigan

US Patent


Assay Description
Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238...


US Patent US8883771 (2014)


BindingDB Entry DOI: 10.7270/Q2C24V4C
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM139080
PNG
(US8883771, 26)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccc(NC(=O)N2CC[C@H]3CC[C@H](N3C(=O)[C@H](C2)NC(=O)[C@H](C)NC)C(=O)N[C@@H]2C[C@@H]2c2ccccc2)cc1
Show InChI InChI=1S/C54H70N12O8/c1-31(55-3)47(67)61-43-29-63(25-23-37-19-21-45(65(37)51(43)71)49(69)59-41-27-39(41)33-11-7-5-8-12-33)53(73)57-35-15-17-36(18-16-35)58-54(74)64-26-24-38-20-22-46(50(70)60-42-28-40(42)34-13-9-6-10-14-34)66(38)52(72)44(30-64)62-48(68)32(2)56-4/h5-18,31-32,37-46,55-56H,19-30H2,1-4H3,(H,57,73)(H,58,74)(H,59,69)(H,60,70)(H,61,67)(H,62,68)/t31-,32-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-/m0/s1
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US Patent
n/an/a<1.00E+3n/an/an/an/a7.5n/a



The Regents of the University of Michigan

US Patent


Assay Description
Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238...


US Patent US8883771 (2014)


BindingDB Entry DOI: 10.7270/Q2C24V4C
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM139080
PNG
(US8883771, 26)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccc(NC(=O)N2CC[C@H]3CC[C@H](N3C(=O)[C@H](C2)NC(=O)[C@H](C)NC)C(=O)N[C@@H]2C[C@@H]2c2ccccc2)cc1
Show InChI InChI=1S/C54H70N12O8/c1-31(55-3)47(67)61-43-29-63(25-23-37-19-21-45(65(37)51(43)71)49(69)59-41-27-39(41)33-11-7-5-8-12-33)53(73)57-35-15-17-36(18-16-35)58-54(74)64-26-24-38-20-22-46(50(70)60-42-28-40(42)34-13-9-6-10-14-34)66(38)52(72)44(30-64)62-48(68)32(2)56-4/h5-18,31-32,37-46,55-56H,19-30H2,1-4H3,(H,57,73)(H,58,74)(H,59,69)(H,60,70)(H,61,67)(H,62,68)/t31-,32-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-/m0/s1
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US Patent
n/an/a<1.00E+3n/an/an/an/a7.5n/a



The Regents of the University of Michigan

US Patent


Assay Description
Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238...


US Patent US8883771 (2014)


BindingDB Entry DOI: 10.7270/Q2C24V4C
More data for this
Ligand-Target Pair