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Compile Data Set for Download or QSAR

Found 300 hits with Last Name = 'friberg' and Initial = 'a'   
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
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50155307
PNG
(CHEMBL3781796)
Show SMILES [H]C1(NC(=O)C(Cc2ccccc2)NC(=O)C([H])(NC(=O)C(CCCCN)NC(=O)C([H])(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CSSCC(NC(=O)C(CO)NC1=O)C(O)=O)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)CO)C(C)O)C(C)O)C(C)O
Show InChI InChI=1/C130H204N40O40S3/c1-64(146-106(187)75(34-18-21-44-131)151-108(189)78(37-24-47-142-129(138)139)152-111(192)80(41-42-98(181)182)154-109(190)79(38-25-48-143-130(140)141)155-122(203)93-40-26-49-169(93)126(207)67(4)148-107(188)81(43-51-211-8)150-103(184)66(3)147-121(202)92-39-27-50-170(92)127(208)87(57-96(137)179)162-118(199)88(60-172)163-115(196)85(55-94(135)177)157-104(185)65(2)145-105(186)74(134)59-171)102(183)144-58-97(180)149-90-62-212-213-63-91(128(209)210)165-119(200)89(61-173)164-125(206)101(70(7)176)168-117(198)84(54-73-32-16-11-17-33-73)161-124(205)100(69(6)175)166-112(193)77(36-20-23-46-133)156-123(204)99(68(5)174)167-116(197)83(53-72-30-14-10-15-31-72)159-113(194)82(52-71-28-12-9-13-29-71)158-114(195)86(56-95(136)178)160-110(191)76(153-120(90)201)35-19-22-45-132/h9-17,28-33,64-70,74-93,99-101,171-176H,18-27,34-63,131-134H2,1-8H3,(H2,135,177)(H2,136,178)(H2,137,179)(H,144,183)(H,145,186)(H,146,187)(H,147,202)(H,148,188)(H,149,180)(H,150,184)(H,151,189)(H,152,192)(H,153,201)(H,154,190)(H,155,203)(H,156,204)(H,157,185)(H,158,195)(H,159,194)(H,160,191)(H,161,205)(H,162,199)(H,163,196)(H,164,206)(H,165,200)(H,166,193)(H,167,197)(H,168,198)(H,181,182)(H,209,210)(H4,138,139,142)(H4,140,141,143)
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0.0300n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr11-SRIF from human sst2 receptor after 60 mins by liquid scintillation counting method


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160014
PNG
(CHEMBL3785866)
Show SMILES Cc1n[nH]c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccc(o1)C(O)=O |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.78,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.76,2.91,;9.06,4.42,;7.72,5.17,;6.59,4.13,;7.54,6.7,;8.52,7.44,;6.4,7.18,)|
Show InChI InChI=1S/C30H28Cl2N4O7S/c1-14-12-18(13-15(2)26(14)32)42-11-5-6-19-20-7-8-21(31)25(24-16(3)34-35-17(24)4)27(20)33-28(19)29(37)36-44(40,41)23-10-9-22(43-23)30(38)39/h7-10,12-13,33H,5-6,11H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)
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0.360n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50086706
PNG
(CHEMBL3426335)
Show SMILES COCCCc1c(C(O)=O)n(CCN2CCOCC2)c2c(cccc12)-c1c(C)nn(C)c1COc1ccc(cc1)N1CCN(CC1)S(=O)(=O)N(C)C |(6.12,5.96,;5.74,4.79,;4.23,4.48,;3.75,3.01,;2.24,2.7,;1.76,1.24,;2.66,.02,;4.2,.04,;4.83,-1.02,;4.8,1.11,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.25,;5.2,-7.4,;3.69,-7.08,;3.21,-5.62,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-1.02,-3.09,;.23,-3.96,;1.4,-3.56,;-.23,-5.43,;-1.77,-5.45,;-2.48,-6.45,;-2.26,-3.99,;-3.73,-3.52,;-4.87,-4.56,;-6.33,-4.09,;-7.48,-5.12,;-8.94,-4.65,;-9.27,-3.14,;-8.12,-2.11,;-6.66,-2.58,;-10.73,-2.67,;-11.88,-3.7,;-13.34,-3.23,;-13.66,-1.72,;-12.52,-.69,;-11.05,-1.16,;-15.13,-1.25,;-15.39,-.04,;-16.3,-.87,;-16.27,-2.28,;-17.45,-1.9,;-16.02,-3.48,)|
Show InChI InChI=1S/C37H51N7O7S/c1-27-34(33(40(4)38-27)26-51-29-13-11-28(12-14-29)42-16-18-43(19-17-42)52(47,48)39(2)3)32-9-6-8-30-31(10-7-23-49-5)36(37(45)46)44(35(30)32)20-15-41-21-24-50-25-22-41/h6,8-9,11-14H,7,10,15-26H2,1-5H3,(H,45,46)
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0.454n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Mcl-1 (unknown origin) incubated for 60 mins by TR-FRET-binding affinity assay


J Med Chem 58: 3794-805 (2015)


Article DOI: 10.1021/jm501984f
BindingDB Entry DOI: 10.7270/Q24X59HH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160023
PNG
(CHEMBL3785263)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccc(o1)C(O)=O |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.78,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.76,2.91,;9.06,4.42,;7.72,5.17,;6.59,4.13,;7.54,6.7,;8.52,7.44,;6.4,7.18,)|
Show InChI InChI=1S/C31H30Cl2N4O7S/c1-15-13-19(14-16(2)27(15)33)43-12-6-7-20-21-8-9-22(32)26(25-17(3)35-37(5)18(25)4)28(21)34-29(20)30(38)36-45(41,42)24-11-10-23(44-24)31(39)40/h8-11,13-14,34H,6-7,12H2,1-5H3,(H,36,38)(H,39,40)
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0.780n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159997
PNG
(CHEMBL3785426)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccnc(NC2Cc3ccccc3C2)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.32,5.64,;13.64,7.14,;14.98,7.91,;14.96,9.47,;13.62,10.23,;12.28,9.44,;12.3,7.9,;11.17,6.86,;8.78,2.77,)|
Show InChI InChI=1S/C40H40Cl2N6O4S/c1-22-17-29(18-23(2)37(22)42)52-16-8-11-31-32-12-13-33(41)36(35-24(3)46-48(5)25(35)4)38(32)45-39(31)40(49)47-53(50,51)30-14-15-43-34(21-30)44-28-19-26-9-6-7-10-27(26)20-28/h6-7,9-10,12-15,17-18,21,28,45H,8,11,16,19-20H2,1-5H3,(H,43,44)(H,47,49)
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1n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159996
PNG
(CHEMBL3786327)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccnc(NCCc2ccccc2)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.37,5.5,;14.12,6.85,;15.66,6.87,;16.41,8.22,;15.62,9.54,;14.08,9.52,;13.33,8.17,;8.78,2.77,)|
Show InChI InChI=1S/C39H40Cl2N6O4S/c1-23-20-28(21-24(2)36(23)41)51-19-9-12-30-31-13-14-32(40)35(34-25(3)45-47(5)26(34)4)37(31)44-38(30)39(48)46-52(49,50)29-16-18-43-33(22-29)42-17-15-27-10-7-6-8-11-27/h6-8,10-11,13-14,16,18,20-22,44H,9,12,15,17,19H2,1-5H3,(H,42,43)(H,46,48)
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1.20n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50155307
PNG
(CHEMBL3781796)
Show SMILES [H]C1(NC(=O)C(Cc2ccccc2)NC(=O)C([H])(NC(=O)C(CCCCN)NC(=O)C([H])(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CSSCC(NC(=O)C(CO)NC1=O)C(O)=O)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)CO)C(C)O)C(C)O)C(C)O
Show InChI InChI=1/C130H204N40O40S3/c1-64(146-106(187)75(34-18-21-44-131)151-108(189)78(37-24-47-142-129(138)139)152-111(192)80(41-42-98(181)182)154-109(190)79(38-25-48-143-130(140)141)155-122(203)93-40-26-49-169(93)126(207)67(4)148-107(188)81(43-51-211-8)150-103(184)66(3)147-121(202)92-39-27-50-170(92)127(208)87(57-96(137)179)162-118(199)88(60-172)163-115(196)85(55-94(135)177)157-104(185)65(2)145-105(186)74(134)59-171)102(183)144-58-97(180)149-90-62-212-213-63-91(128(209)210)165-119(200)89(61-173)164-125(206)101(70(7)176)168-117(198)84(54-73-32-16-11-17-33-73)161-124(205)100(69(6)175)166-112(193)77(36-20-23-46-133)156-123(204)99(68(5)174)167-116(197)83(53-72-30-14-10-15-31-72)159-113(194)82(52-71-28-12-9-13-29-71)158-114(195)86(56-95(136)178)160-110(191)76(153-120(90)201)35-19-22-45-132/h9-17,28-33,64-70,74-93,99-101,171-176H,18-27,34-63,131-134H2,1-8H3,(H2,135,177)(H2,136,178)(H2,137,179)(H,144,183)(H,145,186)(H,146,187)(H,147,202)(H,148,188)(H,149,180)(H,150,184)(H,151,189)(H,152,192)(H,153,201)(H,154,190)(H,155,203)(H,156,204)(H,157,185)(H,158,195)(H,159,194)(H,160,191)(H,161,205)(H,162,199)(H,163,196)(H,164,206)(H,165,200)(H,166,193)(H,167,197)(H,168,198)(H,181,182)(H,209,210)(H4,138,139,142)(H4,140,141,143)
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1.30n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr11-SRIF from human sst4 receptor after 60 mins by liquid scintillation counting method


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159956
PNG
(CHEMBL3786325)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccc(o1)C(=O)NCc1ccccc1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.78,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.76,2.91,;9.06,4.42,;7.72,5.17,;6.59,4.13,;7.54,6.7,;8.52,7.44,;6.12,7.31,;5.94,8.84,;4.52,9.44,;4.33,10.97,;2.92,11.57,;1.68,10.65,;1.87,9.12,;3.29,8.52,)|
Show InChI InChI=1S/C38H37Cl2N5O6S/c1-21-18-26(19-22(2)34(21)40)50-17-9-12-27-28-13-14-29(39)33(32-23(3)43-45(5)24(32)4)35(28)42-36(27)38(47)44-52(48,49)31-16-15-30(51-31)37(46)41-20-25-10-7-6-8-11-25/h6-8,10-11,13-16,18-19,42H,9,12,17,20H2,1-5H3,(H,41,46)(H,44,47)
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2.40n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159995
PNG
(CHEMBL3785279)
Show SMILES CN(CCc1ccccc1)c1cc(ccn1)S(=O)(=O)NC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1 |(11.71,3.08,;11.08,4.13,;11.83,5.48,;13.37,5.5,;14.12,6.85,;15.66,6.87,;16.41,8.22,;15.62,9.54,;14.08,9.52,;13.33,8.17,;9.54,4.11,;8.78,2.77,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;6.49,1.4,;7.12,.35,;5.89,.33,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-1.02,3.09,;-2.26,3.99,;-3.43,3.61,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,)|
Show InChI InChI=1S/C40H42Cl2N6O4S/c1-24-21-29(22-25(2)37(24)42)52-20-10-13-31-32-14-15-33(41)36(35-26(3)45-48(6)27(35)4)38(32)44-39(31)40(49)46-53(50,51)30-16-18-43-34(23-30)47(5)19-17-28-11-8-7-9-12-28/h7-9,11-12,14-16,18,21-23,44H,10,13,17,19-20H2,1-6H3,(H,46,49)
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2.5n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160065
PNG
(CHEMBL3786706)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1cccc(CNC(=O)c2ccoc2)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.37,5.5,;14,4.44,;14.12,6.85,;13.46,8.22,;14.59,9.27,;15.93,8.53,;15.64,7.01,;8.78,2.77,)|
Show InChI InChI=1S/C38H37Cl2N5O6S/c1-21-16-27(17-22(2)34(21)40)51-14-7-10-29-30-11-12-31(39)33(32-23(3)43-45(5)24(32)4)35(30)42-36(29)38(47)44-52(48,49)28-9-6-8-25(18-28)19-41-37(46)26-13-15-50-20-26/h6,8-9,11-13,15-18,20,42H,7,10,14,19H2,1-5H3,(H,41,46)(H,44,47)
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2.90n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50086692
PNG
(CHEMBL3426333)
Show SMILES Cc1cc(OCCCc2c(C(O)=O)n3CCCc4c(Cl)ccc2c34)cc(C)c1Cl
Show InChI InChI=1S/C23H23Cl2NO3/c1-13-11-15(12-14(2)20(13)25)29-10-4-6-16-17-7-8-19(24)18-5-3-9-26(21(17)18)22(16)23(27)28/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,27,28)
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3n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay


J Med Chem 58: 3794-805 (2015)


Article DOI: 10.1021/jm501984f
BindingDB Entry DOI: 10.7270/Q24X59HH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160021
PNG
(CHEMBL3787407)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1cccc(CNC(=O)c2ccccc2C(F)(F)F)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.37,5.5,;14,4.44,;14.12,6.85,;13.33,8.17,;14.08,9.52,;15.62,9.54,;16.41,8.22,;15.66,6.87,;16.45,5.55,;17.68,5.57,;15.85,4.47,;17.08,4.49,;8.78,2.77,)|
Show InChI InChI=1S/C41H38Cl2F3N5O5S/c1-22-18-27(19-23(2)36(22)43)56-17-9-13-29-30-15-16-33(42)35(34-24(3)49-51(5)25(34)4)37(30)48-38(29)40(53)50-57(54,55)28-11-8-10-26(20-28)21-47-39(52)31-12-6-7-14-32(31)41(44,45)46/h6-8,10-12,14-16,18-20,48H,9,13,17,21H2,1-5H3,(H,47,52)(H,50,53)
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5n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159989
PNG
(CHEMBL3785178)
Show SMILES CC(C)CC(=O)NCc1cccc(c1)S(=O)(=O)NC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1 |(16.26,7.95,;15.66,6.87,;16.29,5.81,;14.12,6.85,;13.37,5.5,;14,4.44,;11.83,5.48,;11.08,4.13,;9.54,4.11,;8.75,5.44,;7.21,5.42,;6.46,4.07,;7.24,2.75,;8.78,2.77,;6.49,1.4,;7.12,.35,;5.89,.33,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-1.02,3.09,;-2.26,3.99,;-3.43,3.61,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,)|
Show InChI InChI=1S/C38H43Cl2N5O5S/c1-21(2)16-32(46)41-20-26-10-8-11-28(19-26)51(48,49)44-38(47)37-29(12-9-15-50-27-17-22(3)35(40)23(4)18-27)30-13-14-31(39)34(36(30)42-37)33-24(5)43-45(7)25(33)6/h8,10-11,13-14,17-19,21,42H,9,12,15-16,20H2,1-7H3,(H,41,46)(H,44,47)
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5.60n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159991
PNG
(CHEMBL3785689)
Show SMILES CC(C)CCNc1cc(ccn1)S(=O)(=O)NC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1 |(15.35,6.87,;14.12,6.85,;13.49,7.91,;13.37,5.5,;11.83,5.48,;11.08,4.13,;9.54,4.11,;8.78,2.77,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;6.49,1.4,;7.12,.35,;5.89,.33,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-1.02,3.09,;-2.26,3.99,;-3.43,3.61,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,)|
Show InChI InChI=1S/C36H42Cl2N6O4S/c1-20(2)12-14-39-30-19-26(13-15-40-30)49(46,47)43-36(45)35-27(9-8-16-48-25-17-21(3)33(38)22(4)18-25)28-10-11-29(37)32(34(28)41-35)31-23(5)42-44(7)24(31)6/h10-11,13,15,17-20,41H,8-9,12,14,16H2,1-7H3,(H,39,40)(H,43,45)
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5.60n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160063
PNG
(CHEMBL3785313)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1cccc(CNC(=O)c2cccc(c2)C(F)(F)F)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.37,5.5,;14,4.44,;14.12,6.85,;15.66,6.87,;16.41,8.22,;15.62,9.54,;14.08,9.52,;13.33,8.17,;13.28,10.84,;13.88,11.91,;12.05,10.82,;12.65,11.89,;8.78,2.77,)|
Show InChI InChI=1S/C41H38Cl2F3N5O5S/c1-22-17-29(18-23(2)36(22)43)56-16-8-13-31-32-14-15-33(42)35(34-24(3)49-51(5)25(34)4)37(32)48-38(31)40(53)50-57(54,55)30-12-6-9-26(19-30)21-47-39(52)27-10-7-11-28(20-27)41(44,45)46/h6-7,9-12,14-15,17-20,48H,8,13,16,21H2,1-5H3,(H,47,52)(H,50,53)
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7n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159993
PNG
(CHEMBL3786057)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccc(o1)C(=O)NCc1ccncc1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.76,2.91,;9.06,4.42,;7.72,5.17,;6.59,4.13,;7.54,6.7,;8.52,7.44,;6.12,7.31,;5.94,8.84,;4.52,9.44,;4.33,10.97,;2.92,11.57,;1.68,10.65,;1.87,9.12,;3.29,8.52,)|
Show InChI InChI=1S/C37H36Cl2N6O6S/c1-20-17-25(18-21(2)33(20)39)50-16-6-7-26-27-8-9-28(38)32(31-22(3)43-45(5)23(31)4)34(27)42-35(26)37(47)44-52(48,49)30-11-10-29(51-30)36(46)41-19-24-12-14-40-15-13-24/h8-15,17-18,42H,6-7,16,19H2,1-5H3,(H,41,46)(H,44,47)
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8.5n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50086693
PNG
(CHEMBL3426334)
Show SMILES Cc1cc(OCCCc2c(C(O)=O)n3CCOc4c(Cl)ccc2c34)cc(C)c1Cl
Show InChI InChI=1S/C22H21Cl2NO4/c1-12-10-14(11-13(2)18(12)24)28-8-3-4-15-16-5-6-17(23)21-19(16)25(7-9-29-21)20(15)22(26)27/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,27)
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9n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay


J Med Chem 58: 3794-805 (2015)


Article DOI: 10.1021/jm501984f
BindingDB Entry DOI: 10.7270/Q24X59HH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160010
PNG
(CHEMBL3786147 | US10093640, Example 305)
Show SMILES Cc1n[nH]c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.78,2.77,;9.54,4.11,;8.75,5.44,;7.21,5.42,;6.46,4.07,)|
Show InChI InChI=1S/C31H31ClN4O4S/c1-18-16-22(17-19(2)28(18)32)40-15-9-14-25-24-12-8-13-26(27-20(3)34-35-21(27)4)29(24)33-30(25)31(37)36-41(38,39)23-10-6-5-7-11-23/h5-8,10-13,16-17,33H,9,14-15H2,1-4H3,(H,34,35)(H,36,37)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160011
PNG
(CHEMBL3786622)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(c(Cl)ccc23)-c2cccnc2C)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl |(9.43,-8.27,;8.22,-8.02,;7.74,-6.56,;6.23,-6.24,;5.75,-4.78,;4.24,-4.47,;3.75,-3.01,;2.24,-2.7,;1.76,-1.24,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;-1.02,3.09,;.32,3.85,;.33,5.39,;-.99,6.17,;-2.34,5.42,;-2.35,3.88,;-3.42,3.27,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.78,2.77,;9.54,4.11,;8.75,5.44,;7.21,5.42,;6.46,4.07,;5.21,-7.39,;5.69,-8.86,;4.87,-9.77,;7.2,-9.17,;7.58,-10.34,)|
Show InChI InChI=1S/C32H29Cl2N3O4S/c1-19-17-22(18-20(2)29(19)34)41-16-8-12-25-26-13-14-27(33)28(24-11-7-15-35-21(24)3)30(26)36-31(25)32(38)37-42(39,40)23-9-5-4-6-10-23/h4-7,9-11,13-15,17-18,36H,8,12,16H2,1-3H3,(H,37,38)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159947
PNG
(CHEMBL3785235)
Show SMILES CC(C)CC(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
Show InChI InChI=1S/C27H33Cl2N3O5S/c1-16(2)12-24(33)30-9-11-38(35,36)32-27(34)26-22(21-8-7-19(28)15-23(21)31-26)6-5-10-37-20-13-17(3)25(29)18(4)14-20/h7-8,13-16,31H,5-6,9-12H2,1-4H3,(H,30,33)(H,32,34)
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10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160064
PNG
(CHEMBL3786746)
Show SMILES CC(=O)NCc1cccc(c1)S(=O)(=O)NC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1 |(14,4.44,;13.37,5.5,;13.97,6.58,;11.83,5.48,;11.08,4.13,;9.54,4.11,;8.75,5.44,;7.21,5.42,;6.46,4.07,;7.24,2.75,;8.78,2.77,;6.49,1.4,;7.12,.35,;5.89,.33,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-1.02,3.09,;-2.26,3.99,;-3.43,3.61,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,)|
Show InChI InChI=1S/C35H37Cl2N5O5S/c1-19-15-25(16-20(2)32(19)37)47-14-8-11-27-28-12-13-29(36)31(30-21(3)40-42(6)22(30)4)33(28)39-34(27)35(44)41-48(45,46)26-10-7-9-24(17-26)18-38-23(5)43/h7,9-10,12-13,15-17,39H,8,11,14,18H2,1-6H3,(H,38,43)(H,41,44)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160065
PNG
(CHEMBL3786706)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1cccc(CNC(=O)c2ccoc2)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.37,5.5,;14,4.44,;14.12,6.85,;13.46,8.22,;14.59,9.27,;15.93,8.53,;15.64,7.01,;8.78,2.77,)|
Show InChI InChI=1S/C38H37Cl2N5O6S/c1-21-16-27(17-22(2)34(21)40)51-14-7-10-29-30-11-12-31(39)33(32-23(3)43-45(5)24(32)4)35(30)42-36(29)38(47)44-52(48,49)28-9-6-8-25(18-28)19-41-37(46)26-13-15-50-20-26/h6,8-9,11-13,15-18,20,42H,7,10,14,19H2,1-5H3,(H,41,46)(H,44,47)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160061
PNG
(CHEMBL3787158)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1cccc(CNC(=O)c2cccn2C)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.37,5.5,;14,4.44,;14.12,6.85,;13.46,8.22,;14.59,9.27,;15.93,8.53,;15.64,7.01,;16.47,6.11,;8.78,2.77,)|
Show InChI InChI=1S/C39H40Cl2N6O5S/c1-22-18-27(19-23(2)35(22)41)52-17-9-12-29-30-14-15-31(40)34(33-24(3)44-47(6)25(33)4)36(30)43-37(29)39(49)45-53(50,51)28-11-7-10-26(20-28)21-42-38(48)32-13-8-16-46(32)5/h7-8,10-11,13-16,18-20,43H,9,12,17,21H2,1-6H3,(H,42,48)(H,45,49)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160063
PNG
(CHEMBL3785313)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1cccc(CNC(=O)c2cccc(c2)C(F)(F)F)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.37,5.5,;14,4.44,;14.12,6.85,;15.66,6.87,;16.41,8.22,;15.62,9.54,;14.08,9.52,;13.33,8.17,;13.28,10.84,;13.88,11.91,;12.05,10.82,;12.65,11.89,;8.78,2.77,)|
Show InChI InChI=1S/C41H38Cl2F3N5O5S/c1-22-17-29(18-23(2)36(22)43)56-16-8-13-31-32-14-15-33(42)35(34-24(3)49-51(5)25(34)4)37(32)48-38(31)40(53)50-57(54,55)30-12-6-9-26(19-30)21-47-39(52)27-10-7-11-28(20-27)41(44,45)46/h6-7,9-12,14-15,17-20,48H,8,13,16,21H2,1-5H3,(H,47,52)(H,50,53)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160021
PNG
(CHEMBL3787407)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1cccc(CNC(=O)c2ccccc2C(F)(F)F)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.37,5.5,;14,4.44,;14.12,6.85,;13.33,8.17,;14.08,9.52,;15.62,9.54,;16.41,8.22,;15.66,6.87,;16.45,5.55,;17.68,5.57,;15.85,4.47,;17.08,4.49,;8.78,2.77,)|
Show InChI InChI=1S/C41H38Cl2F3N5O5S/c1-22-18-27(19-23(2)36(22)43)56-17-9-13-29-30-15-16-33(42)35(34-24(3)49-51(5)25(34)4)37(30)48-38(29)40(53)50-57(54,55)28-11-8-10-26(20-28)21-47-39(52)31-12-6-7-14-32(31)41(44,45)46/h6-8,10-12,14-16,18-20,48H,9,13,17,21H2,1-5H3,(H,47,52)(H,50,53)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160061
PNG
(CHEMBL3787158)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1cccc(CNC(=O)c2cccn2C)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.37,5.5,;14,4.44,;14.12,6.85,;13.46,8.22,;14.59,9.27,;15.93,8.53,;15.64,7.01,;16.47,6.11,;8.78,2.77,)|
Show InChI InChI=1S/C39H40Cl2N6O5S/c1-22-18-27(19-23(2)35(22)41)52-17-9-12-29-30-14-15-31(40)34(33-24(3)44-47(6)25(33)4)36(30)43-37(29)39(49)45-53(50,51)28-11-7-10-26(20-28)21-42-38(48)32-13-8-16-46(32)5/h7-8,10-11,13-16,18-20,43H,9,12,17,21H2,1-6H3,(H,42,48)(H,45,49)
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10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159997
PNG
(CHEMBL3785426)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccnc(NC2Cc3ccccc3C2)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.32,5.64,;13.64,7.14,;14.98,7.91,;14.96,9.47,;13.62,10.23,;12.28,9.44,;12.3,7.9,;11.17,6.86,;8.78,2.77,)|
Show InChI InChI=1S/C40H40Cl2N6O4S/c1-22-17-29(18-23(2)37(22)42)52-16-8-11-31-32-12-13-33(41)36(35-24(3)46-48(5)25(35)4)38(32)45-39(31)40(49)47-53(50,51)30-14-15-43-34(21-30)44-28-19-26-9-6-7-10-27(26)20-28/h6-7,9-10,12-15,17-18,21,28,45H,8,11,16,19-20H2,1-5H3,(H,43,44)(H,47,49)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159995
PNG
(CHEMBL3785279)
Show SMILES CN(CCc1ccccc1)c1cc(ccn1)S(=O)(=O)NC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1 |(11.71,3.08,;11.08,4.13,;11.83,5.48,;13.37,5.5,;14.12,6.85,;15.66,6.87,;16.41,8.22,;15.62,9.54,;14.08,9.52,;13.33,8.17,;9.54,4.11,;8.78,2.77,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;6.49,1.4,;7.12,.35,;5.89,.33,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-1.02,3.09,;-2.26,3.99,;-3.43,3.61,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,)|
Show InChI InChI=1S/C40H42Cl2N6O4S/c1-24-21-29(22-25(2)37(24)42)52-20-10-13-31-32-14-15-33(41)36(35-26(3)45-48(6)27(35)4)38(32)44-39(31)40(49)46-53(50,51)30-16-18-43-34(23-30)47(5)19-17-28-11-8-7-9-12-28/h7-9,11-12,14-16,18,21-23,44H,10,13,17,19-20H2,1-6H3,(H,46,49)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159996
PNG
(CHEMBL3786327)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccnc(NCCc2ccccc2)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.37,5.5,;14.12,6.85,;15.66,6.87,;16.41,8.22,;15.62,9.54,;14.08,9.52,;13.33,8.17,;8.78,2.77,)|
Show InChI InChI=1S/C39H40Cl2N6O4S/c1-23-20-28(21-24(2)36(23)41)51-19-9-12-30-31-13-14-32(40)35(34-25(3)45-47(5)26(34)4)37(31)44-38(30)39(48)46-52(49,50)29-16-18-43-33(22-29)42-17-15-27-10-7-6-8-11-27/h6-8,10-11,13-14,16,18,20-22,44H,9,12,15,17,19H2,1-5H3,(H,42,43)(H,46,48)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159991
PNG
(CHEMBL3785689)
Show SMILES CC(C)CCNc1cc(ccn1)S(=O)(=O)NC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1 |(15.35,6.87,;14.12,6.85,;13.49,7.91,;13.37,5.5,;11.83,5.48,;11.08,4.13,;9.54,4.11,;8.78,2.77,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;6.49,1.4,;7.12,.35,;5.89,.33,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-1.02,3.09,;-2.26,3.99,;-3.43,3.61,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,)|
Show InChI InChI=1S/C36H42Cl2N6O4S/c1-20(2)12-14-39-30-19-26(13-15-40-30)49(46,47)43-36(45)35-27(9-8-16-48-25-17-21(3)33(38)22(4)18-25)28-10-11-29(37)32(34(28)41-35)31-23(5)42-44(7)24(31)6/h10-11,13,15,17-20,41H,8-9,12,14,16H2,1-7H3,(H,39,40)(H,43,45)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159993
PNG
(CHEMBL3786057)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccc(o1)C(=O)NCc1ccncc1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.76,2.91,;9.06,4.42,;7.72,5.17,;6.59,4.13,;7.54,6.7,;8.52,7.44,;6.12,7.31,;5.94,8.84,;4.52,9.44,;4.33,10.97,;2.92,11.57,;1.68,10.65,;1.87,9.12,;3.29,8.52,)|
Show InChI InChI=1S/C37H36Cl2N6O6S/c1-20-17-25(18-21(2)33(20)39)50-16-6-7-26-27-8-9-28(38)32(31-22(3)43-45(5)23(31)4)34(27)42-35(26)37(47)44-52(48,49)30-11-10-29(51-30)36(46)41-19-24-12-14-40-15-13-24/h8-15,17-18,42H,6-7,16,19H2,1-5H3,(H,41,46)(H,44,47)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159956
PNG
(CHEMBL3786325)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccc(o1)C(=O)NCc1ccccc1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.78,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.76,2.91,;9.06,4.42,;7.72,5.17,;6.59,4.13,;7.54,6.7,;8.52,7.44,;6.12,7.31,;5.94,8.84,;4.52,9.44,;4.33,10.97,;2.92,11.57,;1.68,10.65,;1.87,9.12,;3.29,8.52,)|
Show InChI InChI=1S/C38H37Cl2N5O6S/c1-21-18-26(19-22(2)34(21)40)50-17-9-12-27-28-13-14-29(39)33(32-23(3)43-45(5)24(32)4)35(28)42-36(27)38(47)44-52(48,49)31-16-15-30(51-31)37(46)41-20-25-10-7-6-8-11-25/h6-8,10-11,13-16,18-19,42H,9,12,17,20H2,1-5H3,(H,41,46)(H,44,47)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159989
PNG
(CHEMBL3785178)
Show SMILES CC(C)CC(=O)NCc1cccc(c1)S(=O)(=O)NC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1 |(16.26,7.95,;15.66,6.87,;16.29,5.81,;14.12,6.85,;13.37,5.5,;14,4.44,;11.83,5.48,;11.08,4.13,;9.54,4.11,;8.75,5.44,;7.21,5.42,;6.46,4.07,;7.24,2.75,;8.78,2.77,;6.49,1.4,;7.12,.35,;5.89,.33,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-1.02,3.09,;-2.26,3.99,;-3.43,3.61,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,)|
Show InChI InChI=1S/C38H43Cl2N5O5S/c1-21(2)16-32(46)41-20-26-10-8-11-28(19-26)51(48,49)44-38(47)37-29(12-9-15-50-27-17-22(3)35(40)23(4)18-27)30-13-14-31(39)34(36(30)42-37)33-24(5)43-45(7)25(33)6/h8,10-11,13-14,17-19,21,42H,9,12,15-16,20H2,1-7H3,(H,41,46)(H,44,47)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159953
PNG
(CHEMBL3785461)
Show SMILES CC(C)C(=O)NCc1cccc(c1)S(=O)(=O)NC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1 |(15.35,6.87,;14.12,6.85,;13.49,7.91,;13.37,5.5,;14,4.44,;11.83,5.48,;11.08,4.13,;9.54,4.11,;8.75,5.44,;7.21,5.42,;6.46,4.07,;7.24,2.75,;8.78,2.77,;6.49,1.4,;7.12,.35,;5.89,.33,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-1.02,3.09,;-2.26,3.99,;-3.43,3.61,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,)|
Show InChI InChI=1S/C37H41Cl2N5O5S/c1-20(2)36(45)40-19-25-10-8-11-27(18-25)50(47,48)43-37(46)35-28(12-9-15-49-26-16-21(3)33(39)22(4)17-26)29-13-14-30(38)32(34(29)41-35)31-23(5)42-44(7)24(31)6/h8,10-11,13-14,16-18,20,41H,9,12,15,19H2,1-7H3,(H,40,45)(H,43,46)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160012
PNG
(CHEMBL3786233)
Show SMILES Cc1n[nH]c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.78,2.77,;9.54,4.11,;8.75,5.44,;7.21,5.42,;6.46,4.07,)|
Show InChI InChI=1S/C31H30Cl2N4O4S/c1-17-15-21(16-18(2)28(17)33)41-14-8-11-23-24-12-13-25(32)27(26-19(3)35-36-20(26)4)29(24)34-30(23)31(38)37-42(39,40)22-9-6-5-7-10-22/h5-7,9-10,12-13,15-16,34H,8,11,14H2,1-4H3,(H,35,36)(H,37,38)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160013
PNG
(CHEMBL3786945)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.78,2.77,;9.54,4.11,;8.75,5.44,;7.21,5.42,;6.46,4.07,)|
Show InChI InChI=1S/C32H32Cl2N4O4S/c1-18-16-22(17-19(2)29(18)34)42-15-9-12-24-25-13-14-26(33)28(27-20(3)36-38(5)21(27)4)30(25)35-31(24)32(39)37-43(40,41)23-10-7-6-8-11-23/h6-8,10-11,13-14,16-17,35H,9,12,15H2,1-5H3,(H,37,39)
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<10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160064
PNG
(CHEMBL3786746)
Show SMILES CC(=O)NCc1cccc(c1)S(=O)(=O)NC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1 |(14,4.44,;13.37,5.5,;13.97,6.58,;11.83,5.48,;11.08,4.13,;9.54,4.11,;8.75,5.44,;7.21,5.42,;6.46,4.07,;7.24,2.75,;8.78,2.77,;6.49,1.4,;7.12,.35,;5.89,.33,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-1.02,3.09,;-2.26,3.99,;-3.43,3.61,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,)|
Show InChI InChI=1S/C35H37Cl2N5O5S/c1-19-15-25(16-20(2)32(19)37)47-14-8-11-27-28-12-13-29(36)31(30-21(3)40-42(6)22(30)4)33(28)39-34(27)35(44)41-48(45,46)26-10-7-9-24(17-26)18-38-23(5)43/h7,9-10,12-13,15-17,39H,8,11,14,18H2,1-6H3,(H,38,43)(H,41,44)
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11n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160002
PNG
(CHEMBL3786051)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2cccnc2C)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C32H30ClN3O4S/c1-20-18-23(19-21(2)29(20)33)40-17-9-15-28-27-13-7-12-26(25-14-8-16-34-22(25)3)30(27)35-31(28)32(37)36-41(38,39)24-10-5-4-6-11-24/h4-8,10-14,16,18-19,35H,9,15,17H2,1-3H3,(H,36,37)
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14n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159946
PNG
(CHEMBL3787025)
Show SMILES CCC(CC)C(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
Show InChI InChI=1S/C28H35Cl2N3O5S/c1-5-19(6-2)27(34)31-11-13-39(36,37)33-28(35)26-23(22-10-9-20(29)16-24(22)32-26)8-7-12-38-21-14-17(3)25(30)18(4)15-21/h9-10,14-16,19,32H,5-8,11-13H2,1-4H3,(H,31,34)(H,33,35)
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16n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159953
PNG
(CHEMBL3785461)
Show SMILES CC(C)C(=O)NCc1cccc(c1)S(=O)(=O)NC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1 |(15.35,6.87,;14.12,6.85,;13.49,7.91,;13.37,5.5,;14,4.44,;11.83,5.48,;11.08,4.13,;9.54,4.11,;8.75,5.44,;7.21,5.42,;6.46,4.07,;7.24,2.75,;8.78,2.77,;6.49,1.4,;7.12,.35,;5.89,.33,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-1.02,3.09,;-2.26,3.99,;-3.43,3.61,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,)|
Show InChI InChI=1S/C37H41Cl2N5O5S/c1-20(2)36(45)40-19-25-10-8-11-27(18-25)50(47,48)43-37(46)35-28(12-9-15-49-26-16-21(3)33(39)22(4)17-26)29-13-14-30(38)32(34(29)41-35)31-23(5)42-44(7)24(31)6/h8,10-11,13-14,16-18,20,41H,9,12,15,19H2,1-7H3,(H,40,45)(H,43,46)
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16n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160013
PNG
(CHEMBL3786945)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.78,2.77,;9.54,4.11,;8.75,5.44,;7.21,5.42,;6.46,4.07,)|
Show InChI InChI=1S/C32H32Cl2N4O4S/c1-18-16-22(17-19(2)29(18)34)42-15-9-12-24-25-13-14-26(33)28(27-20(3)36-38(5)21(27)4)30(25)35-31(24)32(39)37-43(40,41)23-10-7-6-8-11-23/h6-8,10-11,13-14,16-17,35H,9,12,15H2,1-5H3,(H,37,39)
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17n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160011
PNG
(CHEMBL3786622)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(c(Cl)ccc23)-c2cccnc2C)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl |(9.43,-8.27,;8.22,-8.02,;7.74,-6.56,;6.23,-6.24,;5.75,-4.78,;4.24,-4.47,;3.75,-3.01,;2.24,-2.7,;1.76,-1.24,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;-1.02,3.09,;.32,3.85,;.33,5.39,;-.99,6.17,;-2.34,5.42,;-2.35,3.88,;-3.42,3.27,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.78,2.77,;9.54,4.11,;8.75,5.44,;7.21,5.42,;6.46,4.07,;5.21,-7.39,;5.69,-8.86,;4.87,-9.77,;7.2,-9.17,;7.58,-10.34,)|
Show InChI InChI=1S/C32H29Cl2N3O4S/c1-19-17-22(18-20(2)29(19)34)41-16-8-12-25-26-13-14-27(33)28(24-11-7-15-35-21(24)3)30(26)36-31(25)32(38)37-42(39,40)23-9-5-4-6-10-23/h4-7,9-11,13-15,17-18,36H,8,12,16H2,1-3H3,(H,37,38)
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18n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159939
PNG
(CHEMBL3786947)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)c2ccccc2C(F)(F)F)cc(C)c1Cl
Show InChI InChI=1S/C30H28Cl2F3N3O5S/c1-17-14-20(15-18(2)26(17)32)43-12-5-7-22-21-10-9-19(31)16-25(21)37-27(22)29(40)38-44(41,42)13-11-36-28(39)23-6-3-4-8-24(23)30(33,34)35/h3-4,6,8-10,14-16,37H,5,7,11-13H2,1-2H3,(H,36,39)(H,38,40)
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18n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159934
PNG
(CHEMBL3785823)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)c2ccoc2)cc(C)c1Cl
Show InChI InChI=1S/C27H27Cl2N3O6S/c1-16-12-20(13-17(2)24(16)29)38-9-3-4-22-21-6-5-19(28)14-23(21)31-25(22)27(34)32-39(35,36)11-8-30-26(33)18-7-10-37-15-18/h5-7,10,12-15,31H,3-4,8-9,11H2,1-2H3,(H,30,33)(H,32,34)
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19n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159993
PNG
(CHEMBL3786057)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccc(o1)C(=O)NCc1ccncc1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.76,2.91,;9.06,4.42,;7.72,5.17,;6.59,4.13,;7.54,6.7,;8.52,7.44,;6.12,7.31,;5.94,8.84,;4.52,9.44,;4.33,10.97,;2.92,11.57,;1.68,10.65,;1.87,9.12,;3.29,8.52,)|
Show InChI InChI=1S/C37H36Cl2N6O6S/c1-20-17-25(18-21(2)33(20)39)50-16-6-7-26-27-8-9-28(38)32(31-22(3)43-45(5)23(31)4)34(27)42-35(26)37(47)44-52(48,49)30-11-10-29(51-30)36(46)41-19-24-12-14-40-15-13-24/h8-15,17-18,42H,6-7,16,19H2,1-5H3,(H,41,46)(H,44,47)
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20n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159955
PNG
(CHEMBL3786285)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)[C@H]2Cc3ccccc3N2)cc(C)c1Cl |r|
Show InChI InChI=1/C31H32Cl2N4O5S/c1-18-14-22(15-19(2)28(18)33)42-12-5-7-24-23-10-9-21(32)17-26(23)36-29(24)31(39)37-43(40,41)13-11-34-30(38)27-16-20-6-3-4-8-25(20)35-27/h3-4,6,8-10,14-15,17,27,35-36H,5,7,11-13,16H2,1-2H3,(H,34,38)(H,37,39)/t27-/s2
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28n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160000
PNG
(CHEMBL3786018 | US10093640, Example 89)
Show SMILES Cc1ccncc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H30ClN3O4S/c1-20-14-15-34-19-28(20)27-12-7-11-25-26(13-8-16-40-23-17-21(2)29(33)22(3)18-23)31(35-30(25)27)32(37)36-41(38,39)24-9-5-4-6-10-24/h4-7,9-12,14-15,17-19,35H,8,13,16H2,1-3H3,(H,36,37)
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36n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50086691
PNG
(CHEMBL3426332)
Show SMILES Cc1cc(OCCCc2c(C(O)=O)n3CCCSc4cccc2c34)cc(C)c1Cl
Show InChI InChI=1S/C23H24ClNO3S/c1-14-12-16(13-15(2)20(14)24)28-10-4-7-18-17-6-3-8-19-21(17)25(9-5-11-29-19)22(18)23(26)27/h3,6,8,12-13H,4-5,7,9-11H2,1-2H3,(H,26,27)
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40n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay


J Med Chem 58: 3794-805 (2015)


Article DOI: 10.1021/jm501984f
BindingDB Entry DOI: 10.7270/Q24X59HH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160064
PNG
(CHEMBL3786746)
Show SMILES CC(=O)NCc1cccc(c1)S(=O)(=O)NC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1 |(14,4.44,;13.37,5.5,;13.97,6.58,;11.83,5.48,;11.08,4.13,;9.54,4.11,;8.75,5.44,;7.21,5.42,;6.46,4.07,;7.24,2.75,;8.78,2.77,;6.49,1.4,;7.12,.35,;5.89,.33,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-1.02,3.09,;-2.26,3.99,;-3.43,3.61,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,)|
Show InChI InChI=1S/C35H37Cl2N5O5S/c1-19-15-25(16-20(2)32(19)37)47-14-8-11-27-28-12-13-29(36)31(30-21(3)40-42(6)22(30)4)33(28)39-34(27)35(44)41-48(45,46)26-10-7-9-24(17-26)18-38-23(5)43/h7,9-10,12-13,15-17,39H,8,11,14,18H2,1-6H3,(H,38,43)(H,41,44)
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42n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159954
PNG
(CHEMBL3785998 | US10093640, Example 237)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)[C@@H]2Cc3ccccc3N2)cc(C)c1Cl |r|
Show InChI InChI=1/C31H32Cl2N4O5S/c1-18-14-22(15-19(2)28(18)33)42-12-5-7-24-23-10-9-21(32)17-26(23)36-29(24)31(39)37-43(40,41)13-11-34-30(38)27-16-20-6-3-4-8-25(20)35-27/h3-4,6,8-10,14-15,17,27,35-36H,5,7,11-13,16H2,1-2H3,(H,34,38)(H,37,39)/t27-/s2
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46n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
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