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Compile Data Set for Download or QSAR

Found 791 hits Enz. Inhib. hit(s) with Target = 'Baculoviral IAP repeat-containing protein 2'   
Target
(Institution)
LigandTarget
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
XIAP protein BIR2


(Artificial Sequence)
BDBM240885
PNG
(US9409888, 9)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc3cc(ccc3c2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C62H58Br2N8O8/c1-35(65-3)57(73)67-49-33-71(53-13-9-7-11-51(53)69(61(49)77)31-47-45-23-21-43(63)29-39(45)19-25-55(47)79-5)59(75)41-17-15-38-28-42(18-16-37(38)27-41)60(76)72-34-50(68-58(74)36(2)66-4)62(78)70(52-12-8-10-14-54(52)72)32-48-46-24-22-44(64)30-40(46)20-26-56(48)80-6/h7-30,35-36,49-50,65-66H,31-34H2,1-6H3,(H,67,73)(H,68,74)/t35-,36-,49-,50-/m0/s1
GoogleScholar
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a<0.0510n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240879
PNG
(US9409888, 28)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C58H56Br2N8O8/c1-33(61-3)53(69)63-45-31-67(49-13-9-7-11-47(49)65(57(45)73)29-43-41-23-21-39(59)27-37(41)19-25-51(43)75-5)55(71)35-15-17-36(18-16-35)56(72)68-32-46(64-54(70)34(2)62-4)58(74)66(48-12-8-10-14-50(48)68)30-44-42-24-22-40(60)28-38(42)20-26-52(44)76-6/h7-28,33-34,45-46,61-62H,29-32H2,1-6H3,(H,63,69)(H,64,70)/t33-,34-,45-,46-/m0/s1
GoogleScholar
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 0.289n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240895
PNG
(US9409888, 17)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C57H62Br2N8O8/c1-34(60-3)54(70)62-44-32-64(46-14-10-12-16-48(46)66(56(44)72)30-42-40-24-22-38(58)28-36(40)20-26-50(42)74-5)52(68)18-8-7-9-19-53(69)65-33-45(63-55(71)35(2)61-4)57(73)67(49-17-13-11-15-47(49)65)31-43-41-25-23-39(59)29-37(41)21-27-51(43)75-6/h10-17,20-29,34-35,44-45,60-61H,7-9,18-19,30-33H2,1-6H3,(H,62,70)(H,63,71)/t34-,35-,44-,45-/m0/s1
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 0.307n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240884
PNG
(US9409888, 22)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4c(Br)cccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1/C58H56Br2N8O8/c1-33(61-3)53(69)63-45-31-67(49-19-9-7-17-47(49)65(57(45)73)29-41-37-13-11-15-43(59)39(37)25-27-51(41)75-5)55(71)35-21-23-36(24-22-35)56(72)68-32-46(64-54(70)34(2)62-4)58(74)66(48-18-8-10-20-50(48)68)30-42-38-14-12-16-44(60)40(38)26-28-52(42)76-6/h7-28,33-34,45-46,61-62H,29-32H2,1-6H3,(H,63,69)(H,64,70)/t33-,34-,45-,46-/s2
GoogleScholar
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 0.320n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240892
PNG
(US9409888, 19)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnc(cn2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C56H54Br2N10O8/c1-31(59-3)51(69)63-43-29-67(47-13-9-7-11-45(47)65(55(43)73)27-39-37-19-17-35(57)23-33(37)15-21-49(39)75-5)53(71)41-25-62-42(26-61-41)54(72)68-30-44(64-52(70)32(2)60-4)56(74)66(46-12-8-10-14-48(46)68)28-40-38-20-18-36(58)24-34(38)16-22-50(40)76-6/h7-26,31-32,43-44,59-60H,27-30H2,1-6H3,(H,63,69)(H,64,70)/t31-,32-,43-,44-/m0/s1
GoogleScholar
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 0.325n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240889
PNG
(US9409888, 16)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C56H60Br2N8O8/c1-33(59-3)53(69)61-43-31-63(45-13-7-9-15-47(45)65(55(43)71)29-41-39-23-21-37(57)27-35(39)19-25-49(41)73-5)51(67)17-11-12-18-52(68)64-32-44(62-54(70)34(2)60-4)56(72)66(48-16-10-8-14-46(48)64)30-42-40-24-22-38(58)28-36(40)20-26-50(42)74-6/h7-10,13-16,19-28,33-34,43-44,59-60H,11-12,17-18,29-32H2,1-6H3,(H,61,69)(H,62,70)/t33-,34-,43-,44-/m0/s1
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 0.375n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240883
PNG
(US9409888, 23)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(C)ccc4ccccc34)c3ccccc23)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Show InChI InChI=1S/C58H58N8O6/c1-35-23-25-39-15-7-9-17-43(39)45(35)31-63-49-19-11-13-21-51(49)65(33-47(57(63)71)61-53(67)37(3)59-5)55(69)41-27-29-42(30-28-41)56(70)66-34-48(62-54(68)38(4)60-6)58(72)64(50-20-12-14-22-52(50)66)32-46-36(2)24-26-40-16-8-10-18-44(40)46/h7-30,37-38,47-48,59-60H,31-34H2,1-6H3,(H,61,67)(H,62,68)/t37-,38-,47-,48-/m0/s1
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 0.429n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240900
PNG
(US9409888, 25)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4ccccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
Show InChI InChI=1S/C58H58N8O8/c1-35(59-3)53(67)61-45-33-65(49-21-13-11-19-47(49)63(57(45)71)31-43-41-17-9-7-15-37(41)27-29-51(43)73-5)55(69)39-23-25-40(26-24-39)56(70)66-34-46(62-54(68)36(2)60-4)58(72)64(48-20-12-14-22-50(48)66)32-44-42-18-10-8-16-38(42)28-30-52(44)74-6/h7-30,35-36,45-46,59-60H,31-34H2,1-6H3,(H,61,67)(H,62,68)/t35-,36-,45-,46-/m0/s1
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 0.452n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240902
PNG
(US9409888, 13)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cc(C)c(cc2C)C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C59H58Br2N8O8/c1-32-25-43(57(73)69-31-47(65-55(71)35(4)63-5)59(75)67(49-13-9-11-15-51(49)69)29-45-41-21-19-39(61)27-37(41)17-23-53(45)77-7)33(2)24-42(32)56(72)68-30-46(64-54(70)34(3)62)58(74)66(48-12-8-10-14-50(48)68)28-44-40-20-18-38(60)26-36(40)16-22-52(44)76-6/h8-27,34-35,46-47,63H,28-31,62H2,1-7H3,(H,64,70)(H,65,71)/t34-,35-,46-,47-/m0/s1
GoogleScholar
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 0.801n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240893
PNG
(US9409888, 26)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(C)ccc4ccccc34)c3ccc(cc23)C#N)c2cc(ccc2N(Cc2c(C)ccc3ccccc23)C1=O)C#N
Show InChI InChI=1S/C60H56N10O6/c1-35-15-19-41-11-7-9-13-45(41)47(35)31-67-51-25-17-39(29-61)27-53(51)69(33-49(59(67)75)65-55(71)37(3)63-5)57(73)43-21-23-44(24-22-43)58(74)70-34-50(66-56(72)38(4)64-6)60(76)68(52-26-18-40(30-62)28-54(52)70)32-48-36(2)16-20-42-12-8-10-14-46(42)48/h7-28,37-38,49-50,63-64H,31-34H2,1-6H3,(H,65,71)(H,66,72)/t37-,38-,49-,50-/m0/s1
GoogleScholar
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 0.815n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240896
PNG
(US9409888, 7)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(n2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C57H55Br2N9O8/c1-32(60-3)52(69)63-44-30-67(48-16-9-7-14-46(48)65(56(44)73)28-40-38-22-20-36(58)26-34(38)18-24-50(40)75-5)54(71)42-12-11-13-43(62-42)55(72)68-31-45(64-53(70)33(2)61-4)57(74)66(47-15-8-10-17-49(47)68)29-41-39-23-21-37(59)27-35(39)19-25-51(41)76-6/h7-27,32-33,44-45,60-61H,28-31H2,1-6H3,(H,63,69)(H,64,70)/t32-,33-,44-,45-/m0/s1
GoogleScholar
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 0.870n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240897
PNG
(US9409888, 18)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C58H64Br2N8O8/c1-35(61-3)55(71)63-45-33-65(47-15-11-13-17-49(47)67(57(45)73)31-43-41-25-23-39(59)29-37(41)21-27-51(43)75-5)53(69)19-9-7-8-10-20-54(70)66-34-46(64-56(72)36(2)62-4)58(74)68(50-18-14-12-16-48(50)66)32-44-42-26-24-40(60)30-38(42)22-28-52(44)76-6/h11-18,21-30,35-36,45-46,61-62H,7-10,19-20,31-34H2,1-6H3,(H,63,71)(H,64,72)/t35-,36-,45-,46-/m0/s1
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 0.872n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240903
PNG
(US9409888, 6)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(c2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C58H56Br2N8O8/c1-33(61-3)53(69)63-45-31-67(49-16-9-7-14-47(49)65(57(45)73)29-43-41-22-20-39(59)27-35(41)18-24-51(43)75-5)55(71)37-12-11-13-38(26-37)56(72)68-32-46(64-54(70)34(2)62-4)58(74)66(48-15-8-10-17-50(48)68)30-44-42-23-21-40(60)28-36(42)19-25-52(44)76-6/h7-28,33-34,45-46,61-62H,29-32H2,1-6H3,(H,63,69)(H,64,70)/t33-,34-,45-,46-/m0/s1
GoogleScholar
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 0.899n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240888
PNG
(US9409888, 15)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C54H56Br2N8O8/c1-31(57-3)51(67)59-41-29-61(43-11-7-9-13-45(43)63(53(41)69)27-39-37-19-17-35(55)25-33(37)15-21-47(39)71-5)49(65)23-24-50(66)62-30-42(60-52(68)32(2)58-4)54(70)64(46-14-10-8-12-44(46)62)28-40-38-20-18-36(56)26-34(38)16-22-48(40)72-6/h7-22,25-26,31-32,41-42,57-58H,23-24,27-30H2,1-6H3,(H,59,67)(H,60,68)/t31-,32-,41-,42-/m0/s1
GoogleScholar
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 1.02n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401475
PNG
(CHEMBL2205248)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCNC(=O)CCC#CC#CCCC(=O)NCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N12)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C62H86N12O12/c1-5-45(63-3)55(79)71-53-41(37-75)25-27-43-29-31-47(73(43)61(53)85)57(81)69-51(39-19-13-11-14-20-39)59(83)67-35-33-65-49(77)23-17-9-7-8-10-18-24-50(78)66-34-36-68-60(84)52(40-21-15-12-16-22-40)70-58(82)48-32-30-44-28-26-42(38-76)54(62(86)74(44)48)72-56(80)46(6-2)64-4/h11-16,19-22,41-48,51-54,63-64,75-76H,5-6,17-18,23-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,83)(H,68,84)(H,69,81)(H,70,82)(H,71,79)(H,72,80)/t41-,42-,43+,44+,45+,46+,47+,48+,51+,52+,53+,54+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Citation and Details
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240905
PNG
(US9409888, 27)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccc(cc23)C#N)c2cc(ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O)C#N
Show InChI InChI=1S/C60H54Br2N10O8/c1-33(65-3)55(73)67-47-31-71(51-23-35(27-63)7-19-49(51)69(59(47)77)29-45-43-17-15-41(61)25-39(43)13-21-53(45)79-5)57(75)37-9-11-38(12-10-37)58(76)72-32-48(68-56(74)34(2)66-4)60(78)70(50-20-8-36(28-64)24-52(50)72)30-46-44-18-16-42(62)26-40(44)14-22-54(46)80-6/h7-26,33-34,47-48,65-66H,29-32H2,1-6H3,(H,67,73)(H,68,74)/t33-,34-,47-,48-/m0/s1
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n/an/a 1.17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240899
PNG
(US9409888, 11)
Show SMILES CN[C@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(Oc3ccc(cc3)C(=O)N3C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc4c(OC)ccc5cc(Br)ccc45)c4ccccc34)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1/C64H60Br2N8O9/c1-37(67-3)59(75)69-51-35-73(55-13-9-7-11-53(55)71(63(51)79)33-49-47-27-21-43(65)31-41(47)19-29-57(49)81-5)61(77)39-15-23-45(24-16-39)83-46-25-17-40(18-26-46)62(78)74-36-52(70-60(76)38(2)68-4)64(80)72(54-12-8-10-14-56(54)74)34-50-48-28-22-44(66)32-42(48)20-30-58(50)82-6/h7-32,37-38,51-52,67-68H,33-36H2,1-6H3,(H,69,75)(H,70,76)/t37-,38+,51-,52-/s2
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n/an/a 1.20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240898
PNG
(US9409888, 20)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc3ccc(cc3c2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C62H58Br2N8O8/c1-35(65-3)57(73)67-49-33-71(53-13-9-7-11-51(53)69(61(49)77)31-47-45-23-21-43(63)29-38(45)19-25-55(47)79-5)59(75)40-17-15-37-16-18-41(28-42(37)27-40)60(76)72-34-50(68-58(74)36(2)66-4)62(78)70(52-12-8-10-14-54(52)72)32-48-46-24-22-44(64)30-39(46)20-26-56(48)80-6/h7-30,35-36,49-50,65-66H,31-34H2,1-6H3,(H,67,73)(H,68,74)/t35-,36-,49-,50-/m0/s1
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n/an/a 1.23n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240881
PNG
(US9409888, 1)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc1ccccc1)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12
Show InChI InChI=1S/C57H66BrN9O8/c1-34(59-3)51(68)63-45-33-67(47-19-13-12-18-46(47)66(56(45)73)32-44-43-26-25-41(58)28-40(43)24-27-49(44)75-5)55(72)39-22-20-38(21-23-39)53(70)62-42-29-48(54(71)61-30-36-14-8-6-9-15-36)65(31-42)57(74)50(37-16-10-7-11-17-37)64-52(69)35(2)60-4/h6,8-9,12-15,18-28,34-35,37,42,45,48,50,59-60H,7,10-11,16-17,29-33H2,1-5H3,(H,61,71)(H,62,70)(H,63,68)(H,64,69)/t34-,35+,42-,45+,48-,50+/m1/s1
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n/an/a 1.25n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240904
PNG
(US9409888, 8)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cncc(c2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C57H55Br2N9O8/c1-32(60-3)52(69)63-44-30-67(48-13-9-7-11-46(48)65(56(44)73)28-42-40-19-17-38(58)24-34(40)15-21-50(42)75-5)54(71)36-23-37(27-62-26-36)55(72)68-31-45(64-53(70)33(2)61-4)57(74)66(47-12-8-10-14-49(47)68)29-43-41-20-18-39(59)25-35(41)16-22-51(43)76-6/h7-27,32-33,44-45,60-61H,28-31H2,1-6H3,(H,63,69)(H,64,70)/t32-,33-,44-,45-/m0/s1
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n/an/a 1.32n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240901
PNG
(US9409888, 10)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc4c(OC)ccc5cc(Br)ccc45)c4ccccc34)c(C)c2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C59H58Br2N8O8/c1-33-26-38(56(72)68-31-46(64-54(70)34(2)62-4)58(74)66(48-12-8-10-14-50(48)68)29-44-42-22-19-39(60)27-36(42)17-24-52(44)76-6)16-21-41(33)57(73)69-32-47(65-55(71)35(3)63-5)59(75)67(49-13-9-11-15-51(49)69)30-45-43-23-20-40(61)28-37(43)18-25-53(45)77-7/h8-28,34-35,46-47,62-63H,29-32H2,1-7H3,(H,64,70)(H,65,71)/t34-,35-,46-,47-/m0/s1
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n/an/a 1.38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401484
PNG
(CHEMBL2204575)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCCCCCCCC(=O)NC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C68H92N10O8/c1-5-53(69-3)63(81)75-61-49(35-37-51-39-41-55(77(51)67(61)85)65(83)73-59(45-25-15-11-16-26-45)46-27-17-12-18-28-46)43-71-57(79)33-23-9-7-8-10-24-34-58(80)72-44-50-36-38-52-40-42-56(78(52)68(86)62(50)76-64(82)54(6-2)70-4)66(84)74-60(47-29-19-13-20-30-47)48-31-21-14-22-32-48/h11-22,25-32,49-56,59-62,69-70H,5-10,23-24,33-44H2,1-4H3,(H,71,79)(H,72,80)(H,73,83)(H,74,84)(H,75,81)(H,76,82)/t49-,50-,51+,52+,53+,54+,55+,56+,61+,62+/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401483
PNG
(CHEMBL2204574)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCCC#CC#CCCCC(=O)NC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C70H88N10O8/c1-5-55(71-3)65(83)77-63-51(37-39-53-41-43-57(79(53)69(63)87)67(85)75-61(47-27-17-13-18-28-47)48-29-19-14-20-30-48)45-73-59(81)35-25-11-9-7-8-10-12-26-36-60(82)74-46-52-38-40-54-42-44-58(80(54)70(88)64(52)78-66(84)56(6-2)72-4)68(86)76-62(49-31-21-15-22-32-49)50-33-23-16-24-34-50/h13-24,27-34,51-58,61-64,71-72H,5-6,11-12,25-26,35-46H2,1-4H3,(H,73,81)(H,74,82)(H,75,85)(H,76,86)(H,77,83)(H,78,84)/t51-,52-,53+,54+,55+,56+,57+,58+,63+,64+/m1/s1
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Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Citation and Details
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240894
PNG
(US9409888, 14)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C53H54Br2N8O8/c1-30(56-3)50(66)58-40-28-60(42-11-7-9-13-44(42)62(52(40)68)26-38-36-19-17-34(54)23-32(36)15-21-46(38)70-5)48(64)25-49(65)61-29-41(59-51(67)31(2)57-4)53(69)63(45-14-10-8-12-43(45)61)27-39-37-20-18-35(55)24-33(37)16-22-47(39)71-6/h7-24,30-31,40-41,56-57H,25-29H2,1-6H3,(H,58,66)(H,59,67)/t30-,31-,40-,41-/m0/s1
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n/an/a 1.43n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401493
PNG
(CHEMBL2205246)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N12)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C58H88N10O13/c1-5-43(59-3)51(71)65-49-39(35-69)19-21-41-23-25-45(67(41)57(49)77)53(73)63-47(37-15-9-7-10-16-37)55(75)61-27-13-29-79-31-33-81-34-32-80-30-14-28-62-56(76)48(38-17-11-8-12-18-38)64-54(74)46-26-24-42-22-20-40(36-70)50(58(78)68(42)46)66-52(72)44(6-2)60-4/h7-12,15-18,39-50,59-60,69-70H,5-6,13-14,19-36H2,1-4H3,(H,61,75)(H,62,76)(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1
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Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401477
PNG
(CHEMBL2204567)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCOCCOCCOCCn1cc(CCC(=O)NCC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)nn1)c1ccccc1
Show InChI InChI=1S/C67H95N13O12/c1-5-52(68-3)61(83)74-59-47(22-25-50-27-29-54(79(50)66(59)88)63(85)72-57(44-16-10-7-11-17-44)45-18-12-8-13-19-45)32-33-70-56(82)31-24-49-42-78(77-76-49)35-37-91-39-41-92-40-38-90-36-34-71-65(87)58(46-20-14-9-15-21-46)73-64(86)55-30-28-51-26-23-48(43-81)60(67(89)80(51)55)75-62(84)53(6-2)69-4/h7-21,42,47-48,50-55,57-60,68-69,81H,5-6,22-41,43H2,1-4H3,(H,70,82)(H,71,87)(H,72,85)(H,73,86)(H,74,83)(H,75,84)/t47-,48-,50+,51+,52+,53+,54+,55+,58+,59+,60+/m1/s1
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Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Citation and Details
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240890
PNG
(US9409888, 24)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3nn(-c4ccccc4C#N)c4ccccc34)c3ccccc23)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
Show InChI InChI=1S/C64H56N14O6/c1-39(67-3)59(79)69-49-37-73(55-25-13-15-27-57(55)75(63(49)83)35-47-45-19-7-11-23-53(45)77(71-47)51-21-9-5-17-43(51)33-65)61(81)41-29-31-42(32-30-41)62(82)74-38-50(70-60(80)40(2)68-4)64(84)76(58-28-16-14-26-56(58)74)36-48-46-20-8-12-24-54(46)78(72-48)52-22-10-6-18-44(52)34-66/h5-32,39-40,49-50,67-68H,35-38H2,1-4H3,(H,69,79)(H,70,80)/t39-,40-,49-,50-/m0/s1
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n/an/a 1.58n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401481
PNG
(CHEMBL2204572)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)c2cn(C[C@H]3CC[C@H]4CC[C@H](N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)C(=O)NC(c3ccccc3)c3ccccc3)nn2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C61H76N12O7/c1-5-46(62-3)56(75)67-53-42(27-29-44-31-33-49(72(44)60(53)79)58(77)65-51(38-19-11-7-12-20-38)39-21-13-8-14-22-39)35-64-55(74)48-37-71(70-69-48)36-43-28-30-45-32-34-50(73(45)61(80)54(43)68-57(76)47(6-2)63-4)59(78)66-52(40-23-15-9-16-24-40)41-25-17-10-18-26-41/h7-26,37,42-47,49-54,62-63H,5-6,27-36H2,1-4H3,(H,64,74)(H,65,77)(H,66,78)(H,67,75)(H,68,76)/t42-,43-,44+,45+,46+,47+,49+,50+,53+,54+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401485
PNG
(CHEMBL2204576)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)COCCOCCOCC(=O)NC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C66H88N10O11/c1-5-51(67-3)61(79)73-59-47(27-29-49-31-33-53(75(49)65(59)83)63(81)71-57(43-19-11-7-12-20-43)44-21-13-8-14-22-44)39-69-55(77)41-86-37-35-85-36-38-87-42-56(78)70-40-48-28-30-50-32-34-54(76(50)66(84)60(48)74-62(80)52(6-2)68-4)64(82)72-58(45-23-15-9-16-24-45)46-25-17-10-18-26-46/h7-26,47-54,57-60,67-68H,5-6,27-42H2,1-4H3,(H,69,77)(H,70,78)(H,71,81)(H,72,82)(H,73,79)(H,74,80)/t47-,48-,49+,50+,51+,52+,53+,54+,59+,60+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Citation and Details
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240882
PNG
(US9409888, 3)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12
Show InChI InChI=1S/C60H70BrN9O8/c1-35(62-3)54(71)66-48-34-70(50-21-12-11-20-49(50)69(59(48)76)33-46-44-28-27-42(61)30-41(44)26-29-52(46)78-5)58(75)40-24-22-39(23-25-40)56(73)64-43-31-51(57(74)65-47-19-13-17-37-14-9-10-18-45(37)47)68(32-43)60(77)53(38-15-7-6-8-16-38)67-55(72)36(2)63-4/h9-12,14,18,20-30,35-36,38,43,47-48,51,53,62-63H,6-8,13,15-17,19,31-34H2,1-5H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t35-,36-,43-,47-,48-,51-,53-/m0/s1
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n/an/a 1.71n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401492
PNG
(CHEMBL2204582)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N12)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C56H84N10O10/c1-5-41(57-3)49(69)63-47-37(33-67)23-25-39-27-29-43(65(39)55(47)75)51(71)61-45(35-19-13-11-14-20-35)53(73)59-31-17-9-7-8-10-18-32-60-54(74)46(36-21-15-12-16-22-36)62-52(72)44-30-28-40-26-24-38(34-68)48(56(76)66(40)44)64-50(70)42(6-2)58-4/h11-16,19-22,37-48,57-58,67-68H,5-10,17-18,23-34H2,1-4H3,(H,59,73)(H,60,74)(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50030270
PNG
(CHEMBL3339219)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1cnc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)o1)C(C)(C)C
Show InChI InChI=1/C60H79N11O9/c1-33(61-9)50(72)67-48(59(3,4)5)56(78)70-31-39-27-38(26-25-37(39)28-45(70)53(75)65-43-23-15-19-35-17-11-13-21-41(35)43)52(74)69-58-63-30-47(80-58)55(77)64-40-29-46(54(76)66-44-24-16-20-36-18-12-14-22-42(36)44)71(32-40)57(79)49(60(6,7)8)68-51(73)34(2)62-10/h11-14,17-18,21-22,25-27,30,33-34,40,43-46,48-49,61-62H,15-16,19-20,23-24,28-29,31-32H2,1-10H3,(H,64,77)(H,65,75)(H,66,76)(H,67,72)(H,68,73)(H,63,69,74)/t33-,34-,40-,43+,44+,45-,46-,48+,49+/s2
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarization activity using N-His-Tb-cBir2-3(154-352) by fluorescence polarizat...


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365851
PNG
(CHEMBL1957019)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2F)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H46FN5O3/c1-3-31(39-2)35(44)42-34-27(22-23-40-24-28-16-10-11-17-30(28)38)18-19-29-20-21-32(43(29)37(34)46)36(45)41-33(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-17,27,29,31-34,39-40H,3,18-24H2,1-2H3,(H,41,45)(H,42,44)/t27-,29+,31+,32+,34+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365841
PNG
(CHEMBL575256)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H47N5O3/c1-3-31(38-2)35(43)41-34-29(23-24-39-25-26-13-7-4-8-14-26)19-20-30-21-22-32(42(30)37(34)45)36(44)40-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,29-34,38-39H,3,19-25H2,1-2H3,(H,40,44)(H,41,43)/t29-,30+,31+,32+,34+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365835
PNG
(CHEMBL1957018)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(Cl)cc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H46ClN5O3/c1-3-31(39-2)35(44)42-34-28(22-23-40-24-25-14-17-29(38)18-15-25)16-19-30-20-21-32(43(30)37(34)46)36(45)41-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28,30-34,39-40H,3,16,19-24H2,1-2H3,(H,41,45)(H,42,44)/t28-,30+,31+,32+,34+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365844
PNG
(CHEMBL1957106)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(cc2)C(=O)OC)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C39H49N5O5/c1-4-32(40-2)36(45)43-35-29(23-24-41-25-26-15-17-30(18-16-26)39(48)49-3)19-20-31-21-22-33(44(31)38(35)47)37(46)42-34(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-18,29,31-35,40-41H,4,19-25H2,1-3H3,(H,42,46)(H,43,45)/t29-,31+,32+,33+,35+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365843
PNG
(CHEMBL1957107)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(N)cc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H48N6O3/c1-3-31(39-2)35(44)42-34-28(22-23-40-24-25-14-17-29(38)18-15-25)16-19-30-20-21-32(43(30)37(34)46)36(45)41-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28,30-34,39-40H,3,16,19-24,38H2,1-2H3,(H,41,45)(H,42,44)/t28-,30+,31+,32+,34+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365850
PNG
(CHEMBL1957020)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2cccc(F)c2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H46FN5O3/c1-3-31(39-2)35(44)42-34-28(21-22-40-24-25-11-10-16-29(38)23-25)17-18-30-19-20-32(43(30)37(34)46)36(45)41-33(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-16,23,28,30-34,39-40H,3,17-22,24H2,1-2H3,(H,41,45)(H,42,44)/t28-,30+,31+,32+,34+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365845
PNG
(CHEMBL1957105)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(cc2)[N+]([O-])=O)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H46N6O5/c1-3-31(38-2)35(44)41-34-28(22-23-39-24-25-14-17-30(18-15-25)43(47)48)16-19-29-20-21-32(42(29)37(34)46)36(45)40-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28-29,31-34,38-39H,3,16,19-24H2,1-2H3,(H,40,45)(H,41,44)/t28-,29+,31+,32+,34+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365849
PNG
(CHEMBL1957021)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(F)cc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H46FN5O3/c1-3-31(39-2)35(44)42-34-28(22-23-40-24-25-14-17-29(38)18-15-25)16-19-30-20-21-32(43(30)37(34)46)36(45)41-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28,30-34,39-40H,3,16,19-24H2,1-2H3,(H,41,45)(H,42,44)/t28-,30+,31+,32+,34+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365837
PNG
(CHEMBL1957016)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2Cl)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H46ClN5O3/c1-3-31(39-2)35(44)42-34-27(22-23-40-24-28-16-10-11-17-30(28)38)18-19-29-20-21-32(43(29)37(34)46)36(45)41-33(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-17,27,29,31-34,39-40H,3,18-24H2,1-2H3,(H,41,45)(H,42,44)/t27-,29+,31+,32+,34+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365846
PNG
(CHEMBL1957026)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(OC)cc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C38H49N5O4/c1-4-32(39-2)36(44)42-35-29(23-24-40-25-26-15-20-31(47-3)21-16-26)17-18-30-19-22-33(43(30)38(35)46)37(45)41-34(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-16,20-21,29-30,32-35,39-40H,4,17-19,22-25H2,1-3H3,(H,41,45)(H,42,44)/t29-,30+,32+,33+,35+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365836
PNG
(CHEMBL1957017)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2cccc(Cl)c2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H46ClN5O3/c1-3-31(39-2)35(44)42-34-28(21-22-40-24-25-11-10-16-29(38)23-25)17-18-30-19-20-32(43(30)37(34)46)36(45)41-33(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-16,23,28,30-34,39-40H,3,17-22,24H2,1-2H3,(H,41,45)(H,42,44)/t28-,30+,31+,32+,34+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365839
PNG
(CHEMBL1957014)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2cccc(C)c2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C38H49N5O3/c1-4-32(39-3)36(44)42-35-30(22-23-40-25-27-13-11-12-26(2)24-27)18-19-31-20-21-33(43(31)38(35)46)37(45)41-34(28-14-7-5-8-15-28)29-16-9-6-10-17-29/h5-17,24,30-35,39-40H,4,18-23,25H2,1-3H3,(H,41,45)(H,42,44)/t30-,31+,32+,33+,35+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365838
PNG
(CHEMBL1957015)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(C)cc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C38H49N5O3/c1-4-32(39-3)36(44)42-35-30(23-24-40-25-27-17-15-26(2)16-18-27)19-20-31-21-22-33(43(31)38(35)46)37(45)41-34(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,30-35,39-40H,4,19-25H2,1-3H3,(H,41,45)(H,42,44)/t30-,31+,32+,33+,35+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365840
PNG
(CHEMBL1957013)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2C)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C38H49N5O3/c1-4-32(39-3)36(44)42-35-29(23-24-40-25-30-18-12-11-13-26(30)2)19-20-31-21-22-33(43(31)38(35)46)37(45)41-34(27-14-7-5-8-15-27)28-16-9-6-10-17-28/h5-18,29,31-35,39-40H,4,19-25H2,1-3H3,(H,41,45)(H,42,44)/t29-,31+,32+,33+,35+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365848
PNG
(CHEMBL1957023)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2cc(F)cc(F)c2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H45F2N5O3/c1-3-31(40-2)35(45)43-34-27(18-19-41-23-24-20-28(38)22-29(39)21-24)14-15-30-16-17-32(44(30)37(34)47)36(46)42-33(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,20-22,27,30-34,40-41H,3,14-19,23H2,1-2H3,(H,42,46)(H,43,45)/t27-,30+,31+,32+,34+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50365847
PNG
(CHEMBL1957024)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(cc2)C(F)(F)F)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C38H46F3N5O3/c1-3-31(42-2)35(47)45-34-28(22-23-43-24-25-14-17-29(18-15-25)38(39,40)41)16-19-30-20-21-32(46(30)37(34)49)36(48)44-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28,30-34,42-43H,3,16,19-24H2,1-2H3,(H,44,48)(H,45,47)/t28-,30+,31+,32+,34+/m1/s1
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n/an/a<2n/an/an/an/an/an/a



CISI scrl

Curated by ChEMBL


Assay Description
Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50343521
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'S)-N,N'-((1S,1'S)-(1,1'-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCc2ccc(CCCn3cc(nn3)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)c3ccccc3)cc2)nn1)c1ccccc1
Show InChI InChI=1S/C60H80N14O6/c1-39(61-3)55(75)63-47-25-13-11-23-45-31-33-51(73(45)59(47)79)57(77)65-53(43-19-7-5-8-20-43)49-37-71(69-67-49)35-15-17-41-27-29-42(30-28-41)18-16-36-72-38-50(68-70-72)54(44-21-9-6-10-22-44)66-58(78)52-34-32-46-24-12-14-26-48(60(80)74(46)52)64-56(76)40(2)62-4/h5-10,19-22,27-30,37-40,45-48,51-54,61-62H,11-18,23-26,31-36H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t39-,40-,45-,46-,47-,48-,51-,52-,53-,54-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50326216
PNG
((3S,6S,9R,10aR)-6-((S)-2-(Methylamino)propanamido)...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CC[C@H](C[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)Cc1ccccc1
Show InChI InChI=1S/C33H43N5O4/c1-21(34-2)31(40)37-28-17-15-24(35-30(39)19-22-9-4-3-5-10-22)20-25-16-18-29(38(25)33(28)42)32(41)36-27-14-8-12-23-11-6-7-13-26(23)27/h3-7,9-11,13,21,24-25,27-29,34H,8,12,14-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t21-,24+,25+,27+,28-,29-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polari...


Citation and Details
More data for this
Ligand-Target Pair
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