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Compile Data Set for Download or QSAR

Found 635 hits with Last Name = 'phillips' and Initial = 'c'   
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))
BDBM50030758
PNG
(CHEMBL3342195)
Show SMILES CN(C)CCCNc1ncnc2n(ncc12)-c1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C40H40N10O4S2/c1-48(2)19-7-18-41-35-29-22-44-50(36(29)43-24-42-35)26-13-15-27(16-14-26)54-21-6-12-33-34(38(52)53)46-40(56-33)49-20-17-25-8-5-9-28(30(25)23-49)37(51)47-39-45-31-10-3-4-11-32(31)55-39/h3-5,8-11,13-16,22,24H,6-7,12,17-21,23H2,1-2H3,(H,52,53)(H,41,42,43)(H,45,47,51)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030759
PNG
(CHEMBL3342194)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1cccn1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C33H28N6O4S2/c40-30(37-32-35-26-8-1-2-9-27(26)44-32)24-7-3-6-21-15-18-38(20-25(21)24)33-36-29(31(41)42)28(45-33)10-4-19-43-23-13-11-22(12-14-23)39-17-5-16-34-39/h1-3,5-9,11-14,16-17H,4,10,15,18-20H2,(H,41,42)(H,35,37,40)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030757
PNG
(CHEMBL3342196)
Show SMILES CN1CCN(CCCNc2ncnc3n(ncc23)-c2ccc(OCCCc3sc(nc3C(O)=O)N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)cc2)CC1
Show InChI InChI=1S/C43H45N11O4S2/c1-51-20-22-52(23-21-51)18-6-17-44-38-32-25-47-54(39(32)46-27-45-38)29-12-14-30(15-13-29)58-24-5-11-36-37(41(56)57)49-43(60-36)53-19-16-28-7-4-8-31(33(28)26-53)40(55)50-42-48-34-9-2-3-10-35(34)59-42/h2-4,7-10,12-15,25,27H,5-6,11,16-24,26H2,1H3,(H,56,57)(H,44,45,46)(H,48,50,55)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
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



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030752
PNG
(CHEMBL3342333)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1F
Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-9-23-14-15-24(20-27(23)36)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-22-8-5-10-25(26(22)21-41)32(42)39-34-37-28-11-3-4-12-29(28)46-34/h3-5,8,10-12,14-15,20H,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



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030756
PNG
(CHEMBL3342197)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C35H33N5O4S2/c1-39(2)19-6-8-23-14-16-25(17-15-23)44-21-7-13-30-31(33(42)43)37-35(46-30)40-20-18-24-9-5-10-26(27(24)22-40)32(41)38-34-36-28-11-3-4-12-29(28)45-34/h3-5,9-12,14-17H,7,13,18-22H2,1-2H3,(H,42,43)(H,36,38,41)
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0.0200n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030751
PNG
(CHEMBL3342334)
Show SMILES CN(C)CC#Cc1cc(F)c(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1F
Show InChI InChI=1S/C35H31F2N5O4S2/c1-41(2)15-6-9-22-18-26(37)28(19-25(22)36)46-17-7-13-30-31(33(44)45)39-35(48-30)42-16-14-21-8-5-10-23(24(21)20-42)32(43)40-34-38-27-11-3-4-12-29(27)47-34/h3-5,8,10-12,18-19H,7,13-17,20H2,1-2H3,(H,44,45)(H,38,40,43)
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0.0300n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030757
PNG
(CHEMBL3342196)
Show SMILES CN1CCN(CCCNc2ncnc3n(ncc23)-c2ccc(OCCCc3sc(nc3C(O)=O)N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)cc2)CC1
Show InChI InChI=1S/C43H45N11O4S2/c1-51-20-22-52(23-21-51)18-6-17-44-38-32-25-47-54(39(32)46-27-45-38)29-12-14-30(15-13-29)58-24-5-11-36-37(41(56)57)49-43(60-36)53-19-16-28-7-4-8-31(33(28)26-53)40(55)50-42-48-34-9-2-3-10-35(34)59-42/h2-4,7-10,12-15,25,27H,5-6,11,16-24,26H2,1H3,(H,56,57)(H,44,45,46)(H,48,50,55)
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0.0300n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030755
PNG
(CHEMBL3342198)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)c(Cl)c1
Show InChI InChI=1S/C35H32ClN5O4S2/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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0.0400n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030761
PNG
(CHEMBL3342192)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44)
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0.0420n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030758
PNG
(CHEMBL3342195)
Show SMILES CN(C)CCCNc1ncnc2n(ncc12)-c1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C40H40N10O4S2/c1-48(2)19-7-18-41-35-29-22-44-50(36(29)43-24-42-35)26-13-15-27(16-14-26)54-21-6-12-33-34(38(52)53)46-40(56-33)49-20-17-25-8-5-9-28(30(25)23-49)37(51)47-39-45-31-10-3-4-11-32(31)55-39/h3-5,8-11,13-16,22,24H,6-7,12,17-21,23H2,1-2H3,(H,52,53)(H,41,42,43)(H,45,47,51)
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0.0500n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
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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0.100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50030760
PNG
(CHEMBL3342193)
Show SMILES OC(=O)c1nc(sc1CCCCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C36H30N8O4S2/c45-33(42-35-40-28-8-1-2-9-29(28)49-35)26-7-5-6-22-15-16-43(20-27(22)26)36-41-31(34(46)47)30(50-36)10-3-4-17-48-25-13-11-24(12-14-25)44-32-23(19-39-44)18-37-21-38-32/h1-2,5-9,11-14,18-19,21H,3-4,10,15-17,20H2,(H,46,47)(H,40,42,45)
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0.140n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078161
PNG
(CHEMBL3417702)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-21.22,-16.71,;-19.99,-16.7,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H54N6O7S/c1-4-60(55,56)51-24-22-50(23-25-51)35-17-19-36(20-18-35)59-32-41-43(33(2)47-48(41)3)40-14-8-13-38-39(15-9-29-58-42-16-7-11-34-10-5-6-12-37(34)42)45(46(53)54)52(44(38)40)26-21-49-27-30-57-31-28-49/h5-8,10-14,16-20H,4,9,15,21-32H2,1-3H3,(H,53,54)
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0.200n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078159
PNG
(CHEMBL3417700)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-19.84,-16.43,;-19.23,-15.36,;-19.85,-14.29,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H52N6O6/c1-32-43(41(48(3)47-32)31-58-36-18-16-35(17-19-36)51-23-21-50(22-24-51)33(2)53)40-13-7-12-38-39(14-8-28-57-42-15-6-10-34-9-4-5-11-37(34)42)45(46(54)55)52(44(38)40)25-20-49-26-29-56-30-27-49/h4-7,9-13,15-19H,8,14,20-31H2,1-3H3,(H,54,55)
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0.240n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030756
PNG
(CHEMBL3342197)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C35H33N5O4S2/c1-39(2)19-6-8-23-14-16-25(17-15-23)44-21-7-13-30-31(33(42)43)37-35(46-30)40-20-18-24-9-5-10-26(27(24)22-40)32(41)38-34-36-28-11-3-4-12-29(28)45-34/h3-5,9-12,14-17H,7,13,18-22H2,1-2H3,(H,42,43)(H,36,38,41)
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0.280n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078162
PNG
(CHEMBL3417703)
Show SMILES CCCS(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-22.14,-17.78,;-21.53,-16.71,;-19.99,-16.7,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C47H56N6O7S/c1-4-32-61(56,57)52-24-22-51(23-25-52)36-17-19-37(20-18-36)60-33-42-44(34(2)48-49(42)3)41-14-8-13-39-40(15-9-29-59-43-16-7-11-35-10-5-6-12-38(35)43)46(47(54)55)53(45(39)41)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,4,9,15,21-33H2,1-3H3,(H,54,55)
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0.310n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030751
PNG
(CHEMBL3342334)
Show SMILES CN(C)CC#Cc1cc(F)c(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1F
Show InChI InChI=1S/C35H31F2N5O4S2/c1-41(2)15-6-9-22-18-26(37)28(19-25(22)36)46-17-7-13-30-31(33(44)45)39-35(48-30)42-16-14-21-8-5-10-23(24(21)20-42)32(43)40-34-38-27-11-3-4-12-29(27)47-34/h3-5,8,10-12,18-19H,7,13-17,20H2,1-2H3,(H,44,45)(H,38,40,43)
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0.330n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030749
PNG
(CHEMBL3342190)
Show SMILES OC(=O)c1nc(sc1CCCOc1cccc(c1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-10-1-2-11-28(27)48-34)25-9-3-6-21-13-14-42(19-26(21)25)35-40-30(33(45)46)29(49-35)12-5-15-47-24-8-4-7-23(16-24)43-31-22(18-38-43)17-36-20-37-31/h1-4,6-11,16-18,20H,5,12-15,19H2,(H,45,46)(H,39,41,44)
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0.340n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030761
PNG
(CHEMBL3342192)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44)
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0.380n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030755
PNG
(CHEMBL3342198)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)c(Cl)c1
Show InChI InChI=1S/C35H32ClN5O4S2/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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0.410n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078160
PNG
(CHEMBL3417701)
Show SMILES Cc1nn(C)c(COc2ccc(cc2)N2CCN(CC2)S(C)(=O)=O)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-2.81,-12.36,;-3.79,-13.11,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-6.15,-13.92,;-7.69,-13.93,;-8.44,-15.28,;-9.98,-15.29,;-10.74,-16.63,;-12.28,-16.64,;-13.06,-15.32,;-12.3,-13.98,;-10.76,-13.96,;-14.6,-15.33,;-15.37,-16.67,;-16.91,-16.68,;-17.68,-15.35,;-16.92,-14.01,;-15.38,-14,;-19.23,-15.36,;-19.85,-14.3,;-19.83,-16.43,;-20.46,-15.37,;-5.26,-12.68,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,)|
Show InChI InChI=1S/C45H52N6O7S/c1-32-42(40(47(2)46-32)31-58-35-18-16-34(17-19-35)49-21-23-50(24-22-49)59(3,54)55)39-13-7-12-37-38(14-8-28-57-41-15-6-10-33-9-4-5-11-36(33)41)44(45(52)53)51(43(37)39)25-20-48-26-29-56-30-27-48/h4-7,9-13,15-19H,8,14,20-31H2,1-3H3,(H,52,53)
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0.430n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078163
PNG
(CHEMBL3417704)
Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-21.22,-16.71,;-19.99,-16.7,;-19.36,-17.76,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H55N7O7S/c1-33-43(41(49(4)47-33)32-60-36-19-17-35(18-20-36)51-22-24-52(25-23-51)61(56,57)48(2)3)40-14-8-13-38-39(15-9-29-59-42-16-7-11-34-10-5-6-12-37(34)42)45(46(54)55)53(44(38)40)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,9,15,21-32H2,1-4H3,(H,54,55)
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0.450n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078164
PNG
(CHEMBL3417705)
Show SMILES Cc1nn(C)c(COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)N2CCOCC2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-2.81,-12.36,;-3.79,-13.11,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-6.15,-13.92,;-7.69,-13.93,;-8.44,-15.28,;-9.98,-15.29,;-10.74,-16.63,;-12.28,-16.64,;-13.06,-15.32,;-12.3,-13.98,;-10.76,-13.96,;-14.6,-15.33,;-15.37,-16.67,;-16.91,-16.68,;-17.68,-15.35,;-16.92,-14.01,;-15.38,-14,;-19.23,-15.36,;-19.85,-14.3,;-18.62,-14.29,;-19.99,-16.7,;-19.21,-18.03,;-19.97,-19.37,;-21.51,-19.38,;-22.29,-18.05,;-21.53,-16.71,;-5.26,-12.68,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,)|
Show InChI InChI=1S/C48H57N7O8S/c1-35-45(43(50(2)49-35)34-63-38-17-15-37(16-18-38)52-20-22-53(23-21-52)64(58,59)54-27-32-61-33-28-54)42-12-6-11-40-41(13-7-29-62-44-14-5-9-36-8-3-4-10-39(36)44)47(48(56)57)55(46(40)42)24-19-51-25-30-60-31-26-51/h3-6,8-12,14-18H,7,13,19-34H2,1-2H3,(H,56,57)
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0.480n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030759
PNG
(CHEMBL3342194)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1cccn1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C33H28N6O4S2/c40-30(37-32-35-26-8-1-2-9-27(26)44-32)24-7-3-6-21-15-18-38(20-25(21)24)33-36-29(31(41)42)28(45-33)10-4-19-43-23-13-11-22(12-14-23)39-17-5-16-34-39/h1-3,5-9,11-14,16-17H,4,10,15,18-20H2,(H,41,42)(H,35,37,40)
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0.990n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030752
PNG
(CHEMBL3342333)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1F
Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-9-23-14-15-24(20-27(23)36)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-22-8-5-10-25(26(22)21-41)32(42)39-34-37-28-11-3-4-12-29(28)46-34/h3-5,8,10-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
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1.10n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16171
PNG
(2-[4-chloro-7-({1-[(4-methylpiperazin-1-yl)carbony...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)C1([#6]-[#6]-[#6]-[#6]1)[#7]S(=O)(=O)c1ccc2c(Cl)cnc(\[#7]=[#6](/[#7])-[#7])c2c1
Show InChI InChI=1S/C21H28ClN7O3S/c1-28-8-10-29(11-9-28)19(30)21(6-2-3-7-21)27-33(31,32)14-4-5-15-16(12-14)18(26-20(23)24)25-13-17(15)22/h4-5,12-13,27H,2-3,6-11H2,1H3,(H4,23,24,25,26)
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1.40n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078155
PNG
(CHEMBL3417697)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-7.41,-13.93,;-6.18,-13.93,;-5.27,-15.18,;-3.8,-14.7,;-2.8,-15.42,;-3.8,-13.16,;-2.81,-12.42,;-5.26,-12.7,;-5.75,-11.24,;-7.28,-10.92,;-7.77,-9.46,;-6.73,-8.28,;-5.22,-8.61,;-3.98,-7.73,;-3.99,-6.18,;-2.65,-5.41,;-2.66,-3.86,;-1.33,-3.08,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.58,;-1.29,-8.07,;-.35,-8.87,;-1.06,-6.85,;-3.2,-10.06,;-2.28,-11.29,;-.75,-11.11,;.17,-12.35,;1.71,-12.18,;2.63,-13.42,;2.01,-14.83,;.48,-15.01,;-.44,-13.77,;-4.74,-10.07,)|
Show InChI InChI=1S/C34H38N4O4/c1-23-31(24(2)36(3)35-23)29-13-7-12-27-28(14-8-20-42-30-15-6-10-25-9-4-5-11-26(25)30)33(34(39)40)38(32(27)29)17-16-37-18-21-41-22-19-37/h4-7,9-13,15H,8,14,16-22H2,1-3H3,(H,39,40)
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1.5n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16170
PNG
(2-(4-chloro-7-{[1-(morpholin-4-ylcarbonyl)cyclopen...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S(=O)(=O)[#7]C1([#6]-[#6]-[#6]-[#6]1)[#6](=O)-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1
Show InChI InChI=1S/C20H25ClN6O4S/c21-16-12-24-17(25-19(22)23)15-11-13(3-4-14(15)16)32(29,30)26-20(5-1-2-6-20)18(28)27-7-9-31-10-8-27/h3-4,11-12,26H,1-2,5-10H2,(H4,22,23,24,25)
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1.60n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078165
PNG
(CHEMBL3417706)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(Cc4cccnc4)c23)cc1 |(19.93,14.21,;19.31,15.27,;19.92,16.34,;17.77,15.26,;16.99,16.59,;15.45,16.59,;14.69,15.25,;15.46,13.92,;17,13.93,;13.15,15.25,;12.38,13.91,;10.84,13.91,;10.07,15.24,;8.52,15.23,;7.76,13.9,;6.22,13.89,;5.3,15.13,;3.84,14.63,;2.84,15.35,;3.86,13.09,;2.87,12.35,;5.32,12.66,;5.8,11.19,;7.33,10.86,;7.8,9.4,;6.76,8.24,;5.25,8.57,;4.01,7.7,;4.01,6.16,;2.67,5.39,;2.67,3.85,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;2.78,8.56,;1.33,8.05,;.4,8.86,;1.09,6.84,;3.25,10.03,;2.34,11.27,;.8,11.1,;.19,9.69,;-1.34,9.51,;-2.26,10.75,;-1.64,12.16,;-.11,12.34,;4.78,10.03,;10.83,16.58,;12.37,16.58,)|
Show InChI InChI=1S/C46H46N6O5/c1-31-43(41(48-49(31)3)30-57-36-20-18-35(19-21-36)51-25-23-50(24-26-51)32(2)53)40-15-7-14-38-39(16-9-27-56-42-17-6-12-34-11-4-5-13-37(34)42)45(46(54)55)52(44(38)40)29-33-10-8-22-47-28-33/h4-8,10-15,17-22,28H,9,16,23-27,29-30H2,1-3H3,(H,54,55)
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1.80n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078158
PNG
(CHEMBL3417699)
Show SMILES CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(C)nn(C)c3COc3ccc(cc3)N3CCNCC3)c2n1CCN1CCOCC1 |(-2.22,9.38,;-1.29,8.57,;.16,9.07,;1.32,8.06,;1.09,6.85,;2.78,8.56,;4.01,7.7,;4.01,6.16,;2.67,5.39,;2.67,3.85,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;5.25,8.57,;6.76,8.24,;7.8,9.4,;7.33,10.86,;5.8,11.19,;5.32,12.66,;3.87,13.12,;2.87,12.39,;3.87,14.66,;5.34,15.13,;5.72,16.3,;6.24,13.88,;7.78,13.86,;8.56,15.19,;10.1,15.17,;10.89,16.5,;12.43,16.48,;13.18,15.13,;12.4,13.81,;10.86,13.83,;14.72,15.12,;15.51,16.44,;17.05,16.42,;17.8,15.07,;17.01,13.75,;15.47,13.77,;4.78,10.03,;3.25,10.03,;2.34,11.27,;.8,11.1,;-.11,12.34,;-1.64,12.17,;-2.55,13.41,;-1.93,14.82,;-.4,14.99,;.51,13.75,)|
Show InChI InChI=1S/C46H54N6O5/c1-4-55-46(53)45-39(15-9-29-56-42-16-7-11-34-10-5-6-12-37(34)42)38-13-8-14-40(44(38)52(45)26-25-50-27-30-54-31-28-50)43-33(2)48-49(3)41(43)32-57-36-19-17-35(18-20-36)51-23-21-47-22-24-51/h5-8,10-14,16-20,47H,4,9,15,21-32H2,1-3H3
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2n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50319819
PNG
(1-(2-(3-fluoro-2-methoxyphenyl)-1-phenylethyl)pipe...)
Show SMILES COc1c(F)cccc1CC(N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C19H23FN2O/c1-23-19-16(8-5-9-17(19)20)14-18(15-6-3-2-4-7-15)22-12-10-21-11-13-22/h2-9,18,21H,10-14H2,1H3
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2n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay


Bioorg Med Chem Lett 20: 3788-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.052
BindingDB Entry DOI: 10.7270/Q2SN09X4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50188048
PNG
((+)-1-(2-(2-methoxyphenyl)-1-phenylethyl)piperazin...)
Show SMILES COc1ccccc1CC(N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-19-10-6-5-9-17(19)15-18(16-7-3-2-4-8-16)21-13-11-20-12-14-21/h2-10,18,20H,11-15H2,1H3
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2n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay


Bioorg Med Chem Lett 20: 3788-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.052
BindingDB Entry DOI: 10.7270/Q2SN09X4
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030750
PNG
(CHEMBL3342189)
Show SMILES OC(=O)c1nc(sc1CCOc1cccc(c1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C34H26N8O4S2/c43-31(40-33-38-26-9-1-2-10-27(26)47-33)24-8-3-5-20-11-13-41(18-25(20)24)34-39-29(32(44)45)28(48-34)12-14-46-23-7-4-6-22(15-23)42-30-21(17-37-42)16-35-19-36-30/h1-10,15-17,19H,11-14,18H2,(H,44,45)(H,38,40,43)
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2.20n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078157
PNG
(CHEMBL3417698)
Show SMILES Cc1nn(C)c(COc2ccccc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-2.81,-12.36,;-3.79,-13.11,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-6.15,-13.92,;-7.69,-13.93,;-8.44,-15.28,;-9.98,-15.29,;-10.74,-16.63,;-12.28,-16.64,;-13.06,-15.32,;-12.3,-13.98,;-10.76,-13.96,;-5.26,-12.68,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,)|
Show InChI InChI=1S/C40H42N4O5/c1-28-37(35(42(2)41-28)27-49-30-13-4-3-5-14-30)34-17-9-16-32-33(18-10-24-48-36-19-8-12-29-11-6-7-15-31(29)36)39(40(45)46)44(38(32)34)21-20-43-22-25-47-26-23-43/h3-9,11-17,19H,10,18,20-27H2,1-2H3,(H,45,46)
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2.30n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16165
PNG
(1-({4-chloro-1-[(diaminomethylidene)amino]isoquino...)
Show SMILES [#6]-[#7](-[#6])-[#6]-[#6]-[#7](C1([#6]-[#6]-[#6]-[#6]1)[#6](-[#8])=O)S(=O)(=O)c1ccc2c(Cl)cnc(\[#7]=[#6](/[#7])-[#7])c2c1
Show InChI InChI=1S/C20H27ClN6O4S/c1-26(2)9-10-27(20(18(28)29)7-3-4-8-20)32(30,31)13-5-6-14-15(11-13)17(25-19(22)23)24-12-16(14)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,28,29)(H4,22,23,24,25)
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2.60n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078159
PNG
(CHEMBL3417700)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-19.84,-16.43,;-19.23,-15.36,;-19.85,-14.29,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H52N6O6/c1-32-43(41(48(3)47-32)31-58-36-18-16-35(17-19-36)51-23-21-50(22-24-51)33(2)53)40-13-7-12-38-39(14-8-28-57-42-15-6-10-34-9-4-5-11-37(34)42)45(46(54)55)52(44(38)40)25-20-49-26-29-56-30-27-49/h4-7,9-13,15-19H,8,14,20-31H2,1-3H3,(H,54,55)
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2.70n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50310647
PNG
((S)-2,3-dichloro-N-phenyl-N-(pyrrolidin-3-yl)benza...)
Show SMILES Clc1cccc(C(=O)N([C@H]2CCNC2)c2ccccc2)c1Cl |r|
Show InChI InChI=1S/C17H16Cl2N2O/c18-15-8-4-7-14(16(15)19)17(22)21(13-9-10-20-11-13)12-5-2-1-3-6-12/h1-8,13,20H,9-11H2/t13-/m0/s1
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3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting


Bioorg Med Chem Lett 19: 5078-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.049
BindingDB Entry DOI: 10.7270/Q2JQ115V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50310652
PNG
((S)-3-chloro-N-isobutyl-2-methyl-N-(pyrrolidin-3-y...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1cccc(Cl)c1C |r|
Show InChI InChI=1S/C16H23ClN2O/c1-11(2)10-19(13-7-8-18-9-13)16(20)14-5-4-6-15(17)12(14)3/h4-6,11,13,18H,7-10H2,1-3H3/t13-/m0/s1
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3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting


Bioorg Med Chem Lett 19: 5078-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.049
BindingDB Entry DOI: 10.7270/Q2JQ115V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50310662
PNG
((S)-2,4-dichloro-N-isobutyl-N-(pyrrolidin-3-yl)ben...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C15H20Cl2N2O/c1-10(2)9-19(12-5-6-18-8-12)15(20)13-4-3-11(16)7-14(13)17/h3-4,7,10,12,18H,5-6,8-9H2,1-2H3/t12-/m0/s1
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3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting


Bioorg Med Chem Lett 19: 5078-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.049
BindingDB Entry DOI: 10.7270/Q2JQ115V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50310661
PNG
((S)-2,3-dichloro-N-neopentyl-N-(pyrrolidin-3-yl)be...)
Show SMILES CC(C)(C)CN([C@H]1CCNC1)C(=O)c1cccc(Cl)c1Cl |r|
Show InChI InChI=1S/C16H22Cl2N2O/c1-16(2,3)10-20(11-7-8-19-9-11)15(21)12-5-4-6-13(17)14(12)18/h4-6,11,19H,7-10H2,1-3H3/t11-/m0/s1
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4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting


Bioorg Med Chem Lett 19: 5078-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.049
BindingDB Entry DOI: 10.7270/Q2JQ115V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50310650
PNG
((S)-3,4-dichloro-N-isobutyl-N-(pyrrolidin-3-yl)ben...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C15H20Cl2N2O/c1-10(2)9-19(12-5-6-18-8-12)15(20)11-3-4-13(16)14(17)7-11/h3-4,7,10,12,18H,5-6,8-9H2,1-2H3/t12-/m0/s1
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4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting


Bioorg Med Chem Lett 19: 5078-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.049
BindingDB Entry DOI: 10.7270/Q2JQ115V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50188048
PNG
((+)-1-(2-(2-methoxyphenyl)-1-phenylethyl)piperazin...)
Show SMILES COc1ccccc1CC(N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-19-10-6-5-9-17(19)15-18(16-7-3-2-4-8-16)21-13-11-20-12-14-21/h2-10,18,20H,11-15H2,1H3
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4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay


Bioorg Med Chem Lett 20: 3788-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.052
BindingDB Entry DOI: 10.7270/Q2SN09X4
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078155
PNG
(CHEMBL3417697)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-7.41,-13.93,;-6.18,-13.93,;-5.27,-15.18,;-3.8,-14.7,;-2.8,-15.42,;-3.8,-13.16,;-2.81,-12.42,;-5.26,-12.7,;-5.75,-11.24,;-7.28,-10.92,;-7.77,-9.46,;-6.73,-8.28,;-5.22,-8.61,;-3.98,-7.73,;-3.99,-6.18,;-2.65,-5.41,;-2.66,-3.86,;-1.33,-3.08,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.58,;-1.29,-8.07,;-.35,-8.87,;-1.06,-6.85,;-3.2,-10.06,;-2.28,-11.29,;-.75,-11.11,;.17,-12.35,;1.71,-12.18,;2.63,-13.42,;2.01,-14.83,;.48,-15.01,;-.44,-13.77,;-4.74,-10.07,)|
Show InChI InChI=1S/C34H38N4O4/c1-23-31(24(2)36(3)35-23)29-13-7-12-27-28(14-8-20-42-30-15-6-10-25-9-4-5-11-26(25)30)33(34(39)40)38(32(27)29)17-16-37-18-21-41-22-19-37/h4-7,9-13,15H,8,14,16-22H2,1-3H3,(H,39,40)
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4n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay in presence of 1% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078161
PNG
(CHEMBL3417702)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-21.22,-16.71,;-19.99,-16.7,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H54N6O7S/c1-4-60(55,56)51-24-22-50(23-25-51)35-17-19-36(20-18-35)59-32-41-43(33(2)47-48(41)3)40-14-8-13-38-39(15-9-29-58-42-16-7-11-34-10-5-6-12-37(34)42)45(46(53)54)52(44(38)40)26-21-49-27-30-57-31-28-49/h5-8,10-14,16-20H,4,9,15,21-32H2,1-3H3,(H,53,54)
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4.90n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030760
PNG
(CHEMBL3342193)
Show SMILES OC(=O)c1nc(sc1CCCCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C36H30N8O4S2/c45-33(42-35-40-28-8-1-2-9-29(28)49-35)26-7-5-6-22-15-16-43(20-27(22)26)36-41-31(34(46)47)30(50-36)10-3-4-17-48-25-13-11-24(12-14-25)44-32-23(19-39-44)18-37-21-38-32/h1-2,5-9,11-14,18-19,21H,3-4,10,15-17,20H2,(H,46,47)(H,40,42,45)
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5n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting


Bioorg Med Chem Lett 19: 5078-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.049
BindingDB Entry DOI: 10.7270/Q2JQ115V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay


Bioorg Med Chem Lett 20: 3788-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.052
BindingDB Entry DOI: 10.7270/Q2SN09X4
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16154
PNG
(1-({4-chloro-1-[(diaminomethylidene)amino]isoquino...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S(=O)(=O)[#7]C1([#6]-[#6]-[#6]-[#6]1)[#6](-[#8])=O
Show InChI InChI=1S/C16H18ClN5O4S/c17-12-8-20-13(21-15(18)19)11-7-9(3-4-10(11)12)27(25,26)22-16(14(23)24)5-1-2-6-16/h3-4,7-8,22H,1-2,5-6H2,(H,23,24)(H4,18,19,20,21)
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5.80n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50310656
PNG
((S)-2,3-dichloro-N-isobutyl-N-(pyrrolidin-3-yl)ben...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1cccc(Cl)c1Cl |r|
Show InChI InChI=1S/C15H20Cl2N2O/c1-10(2)9-19(11-6-7-18-8-11)15(20)12-4-3-5-13(16)14(12)17/h3-5,10-11,18H,6-9H2,1-2H3/t11-/m0/s1
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6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting


Bioorg Med Chem Lett 19: 5078-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.049
BindingDB Entry DOI: 10.7270/Q2JQ115V
More data for this
Ligand-Target Pair
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