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Compile Data Set for Download or QSAR

Found 407 hits with Last Name = 'hennessy' and Initial = 'ej'   
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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030754
PNG
(CHEMBL3342332)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)c(F)c1
Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
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<0.0100n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL (unknown origin) by FRET assay


Bioorg Med Chem Lett 26: 2105-14 (2016)


BindingDB Entry DOI: 10.7270/Q23F4RK8
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50162797
PNG
(CHEMBL3793424)
Show SMILES Cc1c(cnn1CC12CC3CC(CC(C3)C1)C2)-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1 |TLB:14:9:16:12.13.15,14:13:16:10.9.8,THB:12:11:8:14.13.15,12:13:10.11.16:8|
Show InChI InChI=1S/C38H38N6O3S/c1-22-29(19-39-44(22)21-38-16-23-13-24(17-38)15-25(14-23)18-38)27-9-10-33(41-34(27)36(46)47)43-12-11-26-5-4-6-28(30(26)20-43)35(45)42-37-40-31-7-2-3-8-32(31)48-37/h2-10,19,23-25H,11-18,20-21H2,1H3,(H,46,47)(H,40,42,45)
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<0.0100n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL (unknown origin) by FRET assay


Bioorg Med Chem Lett 26: 2105-14 (2016)


BindingDB Entry DOI: 10.7270/Q23F4RK8
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50162774
PNG
(ABT-199 | VENETOCLAX | Venetoclax)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
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<0.0100n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-2 (unknown origin) by FRET assay


Bioorg Med Chem Lett 26: 2105-14 (2016)


BindingDB Entry DOI: 10.7270/Q23F4RK8
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM178570
PNG
(US9125913, 129)
Show SMILES CN(C)CCOc1cccc(c1CN1CCN(CC1)c1ccc(C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c(c2)[N+]([O-])=O)c(Oc2ccc3[nH]ccc3c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C48H52ClN7O8S/c1-53(2)24-27-63-46-5-3-4-40(34-6-8-36(49)9-7-34)42(46)32-54-20-22-55(23-21-54)37-10-13-41(47(29-37)64-38-11-14-43-35(28-38)16-19-50-43)48(57)52-65(60,61)39-12-15-44(45(30-39)56(58)59)51-31-33-17-25-62-26-18-33/h3-16,19,28-30,33,50-51H,17-18,20-27,31-32H2,1-2H3,(H,52,57)
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<0.100n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-2 (unknown origin) by FRET assay


Bioorg Med Chem Lett 26: 2105-14 (2016)


BindingDB Entry DOI: 10.7270/Q23F4RK8
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50270877
PNG
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5|
Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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<1n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 26: 2105-14 (2016)


BindingDB Entry DOI: 10.7270/Q23F4RK8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50270877
PNG
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5|
Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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<1n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 26: 2105-14 (2016)


BindingDB Entry DOI: 10.7270/Q23F4RK8
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50162797
PNG
(CHEMBL3793424)
Show SMILES Cc1c(cnn1CC12CC3CC(CC(C3)C1)C2)-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1 |TLB:14:9:16:12.13.15,14:13:16:10.9.8,THB:12:11:8:14.13.15,12:13:10.11.16:8|
Show InChI InChI=1S/C38H38N6O3S/c1-22-29(19-39-44(22)21-38-16-23-13-24(17-38)15-25(14-23)18-38)27-9-10-33(41-34(27)36(46)47)43-12-11-26-5-4-6-28(30(26)20-43)35(45)42-37-40-31-7-2-3-8-32(31)48-37/h2-10,19,23-25H,11-18,20-21H2,1H3,(H,46,47)(H,40,42,45)
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6n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-2 (unknown origin) by FRET assay


Bioorg Med Chem Lett 26: 2105-14 (2016)


BindingDB Entry DOI: 10.7270/Q23F4RK8
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50162774
PNG
(ABT-199 | VENETOCLAX | Venetoclax)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
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48n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL (unknown origin) by FRET assay


Bioorg Med Chem Lett 26: 2105-14 (2016)


BindingDB Entry DOI: 10.7270/Q23F4RK8
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50162727
PNG
(CHEMBL3794524)
Show SMILES [O-][N+](=O)c1cc(ccc1NC1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC2=C(CCOC2)c2ccc(Cl)cc2)CC1 |t:36|
Show InChI InChI=1S/C34H38ClN5O7S/c35-27-5-1-24(2-6-27)31-13-20-47-23-26(31)22-38-14-16-39(17-15-38)29-7-3-25(4-8-29)34(41)37-48(44,45)30-9-10-32(33(21-30)40(42)43)36-28-11-18-46-19-12-28/h1-10,21,28,36H,11-20,22-23H2,(H,37,41)
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59n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 26: 2105-14 (2016)


BindingDB Entry DOI: 10.7270/Q23F4RK8
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50030754
PNG
(CHEMBL3342332)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)c(F)c1
Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
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74n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-2 (unknown origin) by FRET assay


Bioorg Med Chem Lett 26: 2105-14 (2016)


BindingDB Entry DOI: 10.7270/Q23F4RK8
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM178570
PNG
(US9125913, 129)
Show SMILES CN(C)CCOc1cccc(c1CN1CCN(CC1)c1ccc(C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c(c2)[N+]([O-])=O)c(Oc2ccc3[nH]ccc3c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C48H52ClN7O8S/c1-53(2)24-27-63-46-5-3-4-40(34-6-8-36(49)9-7-34)42(46)32-54-20-22-55(23-21-54)37-10-13-41(47(29-37)64-38-11-14-43-35(28-38)16-19-50-43)48(57)52-65(60,61)39-12-15-44(45(30-39)56(58)59)51-31-33-17-25-62-26-18-33/h3-16,19,28-30,33,50-51H,17-18,20-27,31-32H2,1-2H3,(H,52,57)
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>660n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL (unknown origin) by FRET assay


Bioorg Med Chem Lett 26: 2105-14 (2016)


BindingDB Entry DOI: 10.7270/Q23F4RK8
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50162727
PNG
(CHEMBL3794524)
Show SMILES [O-][N+](=O)c1cc(ccc1NC1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC2=C(CCOC2)c2ccc(Cl)cc2)CC1 |t:36|
Show InChI InChI=1S/C34H38ClN5O7S/c35-27-5-1-24(2-6-27)31-13-20-47-23-26(31)22-38-14-16-39(17-15-38)29-7-3-25(4-8-29)34(41)37-48(44,45)30-9-10-32(33(21-30)40(42)43)36-28-11-18-46-19-12-28/h1-10,21,28,36H,11-20,22-23H2,(H,37,41)
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5.54E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 26: 2105-14 (2016)


BindingDB Entry DOI: 10.7270/Q23F4RK8
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201641
PNG
(CHEMBL3923175)
Show SMILES CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(Cc2ccccc2C#N)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
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n/an/a 0.330n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201648
PNG
(CHEMBL3950903)
Show SMILES CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(Cc2ccccc2F)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
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n/an/a 0.350n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201651
PNG
(CHEMBL3896232)
Show SMILES CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(C)c2cc(CO)c(C)cc2C)ccc1N1CCN(C)CC1
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n/an/a 0.450n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201654
PNG
(CHEMBL3964858)
Show SMILES [H][C@]12CN(c3ccc(Nc4ncc(F)c(n4)N(C)c4cc(CO)c(C)cc4C)cc3S(=O)(=O)CC)[C@]([H])(CN1C)C2 |r|
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n/an/a 0.580n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50177903
PNG
(CHEMBL3814825)
Show SMILES CN1CCC(CC1)n1cc(cn1)-c1cnc(N)c(n1)-c1nc2ccccc2n1-c1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C29H29N9O/c1-3-26(39)33-20-7-6-8-22(15-20)38-25-10-5-4-9-23(25)35-29(38)27-28(30)31-17-24(34-27)19-16-32-37(18-19)21-11-13-36(2)14-12-21/h3-10,15-18,21H,1,11-14H2,2H3,(H2,30,31)(H,33,39)
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n/an/a<1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R double mutant using biotinylated TK substrate incubated for 50 mins by HTRF as...


ACS Med Chem Lett 7: 514-9 (2016)


BindingDB Entry DOI: 10.7270/Q2474CSN
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201641
PNG
(CHEMBL3923175)
Show SMILES CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(Cc2ccccc2C#N)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
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n/an/a<1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged recombinant human PAK1 (150-end residues) expressed in baculovirus expression system


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201649
PNG
(CHEMBL3914181)
Show SMILES CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(Cc2ccccc2)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
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n/an/a 1.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201642
PNG
(CHEMBL3942173)
Show SMILES CCN(c1cc(CO)ccc1C)c1nc(Nc2ccc(N3CCN(C)CC3)c(c2)S(=O)(=O)CC)ncc1F
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201655
PNG
(CHEMBL3924245)
Show SMILES CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(C)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
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n/an/a 2.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201650
PNG
(CHEMBL3933198)
Show SMILES CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(C)c2cc(CO)c(C)cc2C)cc(c1)N1CCOCC1
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n/an/a 2.80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a 2.80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50001129
PNG
(CHEMBL3236390)
Show SMILES [H][C@]12C[C@@]3([H])CCN(C[C@@]3([H])N1C(=O)[C@H](CCC2)NC(=O)[C@H](C)NC)C(=O)C(OCC#CC#CCOC(C(=O)N1CC[C@]2([H])C[C@]3([H])CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@]2([H])C1)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C54H70N8O8/c1-35(55-3)49(63)57-43-23-15-21-41-31-39-25-27-59(33-45(39)61(41)51(43)65)53(67)47(37-17-9-7-10-18-37)69-29-13-5-6-14-30-70-48(38-19-11-8-12-20-38)54(68)60-28-26-40-32-42-22-16-24-44(58-50(64)36(2)56-4)52(66)62(42)46(40)34-60/h7-12,17-20,35-36,39-48,55-56H,15-16,21-34H2,1-4H3,(H,57,63)(H,58,64)/t35-,36-,39+,40+,41-,42-,43-,44-,45+,46+,47?,48?/m0/s1
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1820-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.016
BindingDB Entry DOI: 10.7270/Q2416ZJ7
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201644
PNG
(CHEMBL3910608)
Show SMILES CN(c1cc(CO)c(C)cc1C)c1nc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCOCC2)ncc1F
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50001129
PNG
(CHEMBL3236390)
Show SMILES [H][C@]12C[C@@]3([H])CCN(C[C@@]3([H])N1C(=O)[C@H](CCC2)NC(=O)[C@H](C)NC)C(=O)C(OCC#CC#CCOC(C(=O)N1CC[C@]2([H])C[C@]3([H])CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@]2([H])C1)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C54H70N8O8/c1-35(55-3)49(63)57-43-23-15-21-41-31-39-25-27-59(33-45(39)61(41)51(43)65)53(67)47(37-17-9-7-10-18-37)69-29-13-5-6-14-30-70-48(38-19-11-8-12-20-38)54(68)60-28-26-40-32-42-22-16-24-44(58-50(64)36(2)56-4)52(66)62(42)46(40)34-60/h7-12,17-20,35-36,39-48,55-56H,15-16,21-34H2,1-4H3,(H,57,63)(H,58,64)/t35-,36-,39+,40+,41-,42-,43-,44-,45+,46+,47?,48?/m0/s1
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1820-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.016
BindingDB Entry DOI: 10.7270/Q2416ZJ7
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50001129
PNG
(CHEMBL3236390)
Show SMILES [H][C@]12C[C@@]3([H])CCN(C[C@@]3([H])N1C(=O)[C@H](CCC2)NC(=O)[C@H](C)NC)C(=O)C(OCC#CC#CCOC(C(=O)N1CC[C@]2([H])C[C@]3([H])CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@]2([H])C1)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C54H70N8O8/c1-35(55-3)49(63)57-43-23-15-21-41-31-39-25-27-59(33-45(39)61(41)51(43)65)53(67)47(37-17-9-7-10-18-37)69-29-13-5-6-14-30-70-48(38-19-11-8-12-20-38)54(68)60-28-26-40-32-42-22-16-24-44(58-50(64)36(2)56-4)52(66)62(42)46(40)34-60/h7-12,17-20,35-36,39-48,55-56H,15-16,21-34H2,1-4H3,(H,57,63)(H,58,64)/t35-,36-,39+,40+,41-,42-,43-,44-,45+,46+,47?,48?/m0/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1820-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.016
BindingDB Entry DOI: 10.7270/Q2416ZJ7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50364484
PNG
(CHEMBL1950864)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]1C[C@@H]2CC[C@H]1N(CCc1ccccc1)C2 |r,TLB:24:23:17.18:21.20|
Show InChI InChI=1S/C27H42N4O2/c1-19(28-2)26(32)30-25(22-11-7-4-8-12-22)27(33)29-23-17-21-13-14-24(23)31(18-21)16-15-20-9-5-3-6-10-20/h3,5-6,9-10,19,21-25,28H,4,7-8,11-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23-,24+,25-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 1690-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.109
BindingDB Entry DOI: 10.7270/Q2G161BG
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50201641
PNG
(CHEMBL3923175)
Show SMILES CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(Cc2ccccc2C#N)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
PDB
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged full length recombinant human YES expressed in baculovirus expression system


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 2


(Homo sapiens (Human))
BDBM50201641
PNG
(CHEMBL3923175)
Show SMILES CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(Cc2ccccc2C#N)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged recombinant human PAK2 (3-end residues) expressed in Escherichia coli


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50201641
PNG
(CHEMBL3923175)
Show SMILES CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(Cc2ccccc2C#N)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 6His-tagged recombinant full length human PKCtheta expressed in fall armyworm Sf21 cells


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201653
PNG
(CHEMBL3962678)
Show SMILES CN(c1cc(CO)ccc1C)c1nc(Nc2ccc(N3CCN(C)CC3)c(c2)S(C)(=O)=O)ncc1F
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n/an/a 8.70n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201646
PNG
(CHEMBL3980696)
Show SMILES CN(c1cc(CO)ccc1Cl)c1nc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCOCC2)ncc1F
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n/an/a 9.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201647
PNG
(CHEMBL3961614)
Show SMILES CN(c1cc(CO)ccc1C)c1nc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCOCC2)ncc1F
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50364500
PNG
(CHEMBL1950850)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1 |r|
Show InChI InChI=1S/C25H39FN4O2/c1-18(27-2)24(31)29-23(20-7-4-3-5-8-20)25(32)28-22-9-6-15-30(17-22)16-14-19-10-12-21(26)13-11-19/h10-13,18,20,22-23,27H,3-9,14-17H2,1-2H3,(H,28,32)(H,29,31)/t18-,22-,23-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 1690-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.109
BindingDB Entry DOI: 10.7270/Q2G161BG
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201652
PNG
(CHEMBL3891484)
Show SMILES CN(c1ccc(C)c(CO)c1)c1nc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCOCC2)ncc1F
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50364499
PNG
(CHEMBL1950851)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(C)(C)C |r|
Show InChI InChI=1S/C23H37FN4O2/c1-16(25-5)21(29)27-20(23(2,3)4)22(30)26-19-7-6-13-28(15-19)14-12-17-8-10-18(24)11-9-17/h8-11,16,19-20,25H,6-7,12-15H2,1-5H3,(H,26,30)(H,27,29)/t16-,19-,20+/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 1690-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.109
BindingDB Entry DOI: 10.7270/Q2G161BG
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50001134
PNG
(CHEMBL3236073)
Show SMILES [H][C@]12C[C@@]3([H])CCN(CCc4ccc(F)cc4)C[C@@]3([H])N1C(=O)[C@H](CCC2)NC(=O)[C@H](C)NC |r|
Show InChI InChI=1S/C24H35FN4O2/c1-16(26-2)23(30)27-21-5-3-4-20-14-18-11-13-28(15-22(18)29(20)24(21)31)12-10-17-6-8-19(25)9-7-17/h6-9,16,18,20-22,26H,3-5,10-15H2,1-2H3,(H,27,30)/t16-,18+,20-,21-,22+/m0/s1
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n/an/a 21n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1820-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.016
BindingDB Entry DOI: 10.7270/Q2416ZJ7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50001132
PNG
(CHEMBL3236071)
Show SMILES [H][C@]12C[C@@]3([H])CCN(CCc4ccc(Br)cc4)C[C@@]3([H])N1C(=O)[C@H](CCC2)NC(=O)[C@H](C)NC |r|
Show InChI InChI=1S/C24H35BrN4O2/c1-16(26-2)23(30)27-21-5-3-4-20-14-18-11-13-28(15-22(18)29(20)24(21)31)12-10-17-6-8-19(25)9-7-17/h6-9,16,18,20-22,26H,3-5,10-15H2,1-2H3,(H,27,30)/t16-,18+,20-,21-,22+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1820-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.016
BindingDB Entry DOI: 10.7270/Q2416ZJ7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50364495
PNG
(CHEMBL1950855)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(C)(C)C |r|
Show InChI InChI=1S/C23H37ClN4O2/c1-16(25-5)21(29)27-20(23(2,3)4)22(30)26-19-7-6-13-28(15-19)14-12-17-8-10-18(24)11-9-17/h8-11,16,19-20,25H,6-7,12-15H2,1-5H3,(H,26,30)(H,27,29)/t16-,19-,20+/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 1690-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.109
BindingDB Entry DOI: 10.7270/Q2G161BG
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50364494
PNG
(CHEMBL1950856)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Br)cc2)C1)C(C)(C)C |r|
Show InChI InChI=1S/C23H37BrN4O2/c1-16(25-5)21(29)27-20(23(2,3)4)22(30)26-19-7-6-13-28(15-19)14-12-17-8-10-18(24)11-9-17/h8-11,16,19-20,25H,6-7,12-15H2,1-5H3,(H,26,30)(H,27,29)/t16-,19-,20+/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 1690-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.109
BindingDB Entry DOI: 10.7270/Q2G161BG
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50364508
PNG
(CHEMBL1950842)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2)C1)C(C)(C)C |r|
Show InChI InChI=1S/C23H38N4O2/c1-17(24-5)21(28)26-20(23(2,3)4)22(29)25-19-12-9-14-27(16-19)15-13-18-10-7-6-8-11-18/h6-8,10-11,17,19-20,24H,9,12-16H2,1-5H3,(H,25,29)(H,26,28)/t17-,19-,20+/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 1690-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.109
BindingDB Entry DOI: 10.7270/Q2G161BG
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50364485
PNG
(CHEMBL1950720)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@@H]12 |r|
Show InChI InChI=1S/C27H42N4O2/c1-20(28-2)26(32)29-25(23-11-7-4-8-12-23)27(33)31-18-15-22-14-17-30(19-24(22)31)16-13-21-9-5-3-6-10-21/h3,5-6,9-10,20,22-25,28H,4,7-8,11-19H2,1-2H3,(H,29,32)/t20-,22+,24+,25-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1820-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.016
BindingDB Entry DOI: 10.7270/Q2416ZJ7
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50001129
PNG
(CHEMBL3236390)
Show SMILES [H][C@]12C[C@@]3([H])CCN(C[C@@]3([H])N1C(=O)[C@H](CCC2)NC(=O)[C@H](C)NC)C(=O)C(OCC#CC#CCOC(C(=O)N1CC[C@]2([H])C[C@]3([H])CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@]2([H])C1)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C54H70N8O8/c1-35(55-3)49(63)57-43-23-15-21-41-31-39-25-27-59(33-45(39)61(41)51(43)65)53(67)47(37-17-9-7-10-18-37)69-29-13-5-6-14-30-70-48(38-19-11-8-12-20-38)54(68)60-28-26-40-32-42-22-16-24-44(58-50(64)36(2)56-4)52(66)62(42)46(40)34-60/h7-12,17-20,35-36,39-48,55-56H,15-16,21-34H2,1-4H3,(H,57,63)(H,58,64)/t35-,36-,39+,40+,41-,42-,43-,44-,45+,46+,47?,48?/m0/s1
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n/an/a 28n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1820-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.016
BindingDB Entry DOI: 10.7270/Q2416ZJ7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50364493
PNG
(CHEMBL1950857)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C)cc2)C1)C(C)(C)C |r|
Show InChI InChI=1S/C24H40N4O2/c1-17-9-11-19(12-10-17)13-15-28-14-7-8-20(16-28)26-23(30)21(24(3,4)5)27-22(29)18(2)25-6/h9-12,18,20-21,25H,7-8,13-16H2,1-6H3,(H,26,30)(H,27,29)/t18-,20-,21+/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 1690-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.109
BindingDB Entry DOI: 10.7270/Q2G161BG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50201641
PNG
(CHEMBL3923175)
Show SMILES CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(Cc2ccccc2C#N)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
PDB
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n/an/a 31n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal his6-tagged recombinant full-length human LYN expressed in baculovirus infected Sf21 cells


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50364491
PNG
(CHEMBL1950859)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(cc2)[N+]([O-])=O)C1)C(C)(C)C |r|
Show InChI InChI=1S/C23H37N5O4/c1-16(24-5)21(29)26-20(23(2,3)4)22(30)25-18-7-6-13-27(15-18)14-12-17-8-10-19(11-9-17)28(31)32/h8-11,16,18,20,24H,6-7,12-15H2,1-5H3,(H,25,30)(H,26,29)/t16-,18-,20+/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 1690-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.109
BindingDB Entry DOI: 10.7270/Q2G161BG
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50364502
PNG
(CHEMBL1950848)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]1CCCN(CCc2ccccc2F)C1 |r|
Show InChI InChI=1S/C25H39FN4O2/c1-18(27-2)24(31)29-23(20-10-4-3-5-11-20)25(32)28-21-12-8-15-30(17-21)16-14-19-9-6-7-13-22(19)26/h6-7,9,13,18,20-21,23,27H,3-5,8,10-12,14-17H2,1-2H3,(H,28,32)(H,29,31)/t18-,21-,23-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 1690-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.109
BindingDB Entry DOI: 10.7270/Q2G161BG
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201643
PNG
(CHEMBL3935195)
Show SMILES CN(c1cc(CO)c(C)cc1C)c1nc(Nc2ccc(cc2)N2CCN(C)CC2)ncc1F
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n/an/a 33n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50001133
PNG
(CHEMBL3236072)
Show SMILES [H][C@]12C[C@@]3([H])CCN(CCc4ccccc4F)C[C@@]3([H])N1C(=O)[C@H](CCC2)NC(=O)[C@H](C)NC |r|
Show InChI InChI=1S/C24H35FN4O2/c1-16(26-2)23(30)27-21-9-5-7-19-14-18-11-13-28(15-22(18)29(19)24(21)31)12-10-17-6-3-4-8-20(17)25/h3-4,6,8,16,18-19,21-22,26H,5,7,9-15H2,1-2H3,(H,27,30)/t16-,18+,19-,21-,22+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1820-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.016
BindingDB Entry DOI: 10.7270/Q2416ZJ7
More data for this
Ligand-Target Pair
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