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Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with all data for entry = 50034142   
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))
BDBM50357753
PNG
(CHEMBL1916191)
Show SMILES C[C@@H]1CN(CCN1Cc1ccccc1C(F)(F)F)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C38H43F3N6O5S2/c1-27-24-46(22-21-45(27)25-29-9-7-8-12-34(29)38(39,40)41)31-15-13-28(14-16-31)37(48)43-54(51,52)33-17-18-35(36(23-33)47(49)50)42-30(19-20-44(2)3)26-53-32-10-5-4-6-11-32/h4-18,23,27,30,42H,19-22,24-26H2,1-3H3,(H,43,48)/t27-,30-/m1/s1
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1n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50357752
PNG
(CHEMBL1916190)
Show SMILES C[C@H]1CN(CCN1Cc1ccccc1C(F)(F)F)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C38H43F3N6O5S2/c1-27-24-46(22-21-45(27)25-29-9-7-8-12-34(29)38(39,40)41)31-15-13-28(14-16-31)37(48)43-54(51,52)33-17-18-35(36(23-33)47(49)50)42-30(19-20-44(2)3)26-53-32-10-5-4-6-11-32/h4-18,23,27,30,42H,19-22,24-26H2,1-3H3,(H,43,48)/t27-,30+/m0/s1
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<1n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50357758
PNG
(CHEMBL1916196)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:65.67,47.54,28.28,8.13,2.2,84.85,101.102,123.124,136.137,152.153,168.170,182.183,203.205,wD:56.63,33.45,17.24,4.4,79.81,93.94,112.113,131.133,144.145,160.161,173.174,194.196,214.216,(-6.53,-14.66,;-6.53,-13.11,;-5.2,-12.34,;-3.86,-13.11,;-5.2,-10.8,;-6.53,-10.03,;-7.87,-10.81,;-7.86,-12.34,;-9.2,-10.04,;-9.2,-8.5,;-7.87,-7.73,;-7.87,-6.19,;-9.21,-5.42,;-6.54,-5.42,;-10.53,-10.81,;-11.88,-10.04,;-11.88,-8.5,;-13.21,-10.81,;-13.2,-12.35,;-11.87,-13.12,;-11.86,-14.66,;-10.52,-15.43,;-10.53,-16.97,;-11.86,-17.74,;-9.18,-17.74,;-14.55,-10.05,;-15.87,-10.82,;-15.87,-12.36,;-17.21,-10.05,;-17.21,-8.51,;-18.54,-10.82,;-19.88,-10.05,;-19.89,-8.51,;-21.21,-10.82,;-21.21,-12.37,;-19.87,-13.13,;-18.61,-12.25,;-17.37,-13.18,;-17.89,-14.63,;-17.13,-15.98,;-17.93,-17.3,;-19.47,-17.27,;-20.21,-15.92,;-19.42,-14.61,;-22.54,-10.06,;-23.88,-10.83,;-23.87,-12.37,;-25.21,-10.07,;-25.21,-8.53,;-23.88,-7.75,;-23.88,-6.22,;-25.22,-5.44,;-22.55,-5.44,;-26.55,-10.84,;-27.89,-10.07,;-27.87,-8.53,;-29.21,-10.84,;-29.21,-12.38,;-27.86,-13.15,;-27.88,-14.69,;-29.2,-15.46,;-26.54,-15.45,;-30.54,-10.07,;-31.88,-10.84,;-31.87,-12.38,;-33.22,-10.07,;-34.54,-10.84,;-33.22,-8.53,;-31.88,-7.76,;-31.88,-6.22,;-33.23,-5.46,;-30.55,-5.45,;-3.87,-10.03,;-3.87,-8.49,;-2.53,-10.8,;-1.2,-10.03,;.14,-10.79,;.14,-12.33,;1.47,-10.02,;2.8,-10.79,;2.81,-12.33,;4.14,-10.01,;4.13,-8.48,;5.47,-10.79,;6.8,-10.02,;6.8,-8.48,;8.13,-7.7,;8.13,-6.16,;6.79,-5.39,;9.47,-5.39,;8.14,-10.78,;8.14,-12.32,;9.47,-10.01,;10.8,-10.78,;10.8,-12.32,;12.14,-13.08,;12.14,-14.62,;13.47,-12.31,;12.13,-10.01,;12.13,-8.46,;13.47,-10.77,;14.8,-10,;14.8,-8.46,;16.13,-7.69,;16.13,-6.15,;17.46,-5.38,;17.46,-3.84,;16.12,-3.07,;18.79,-3.07,;16.14,-10.77,;16.14,-12.31,;17.47,-10,;18.81,-10.77,;18.81,-12.31,;20.14,-13.07,;20.14,-14.61,;21.48,-15.38,;21.48,-16.93,;20.14,-17.69,;22.82,-17.69,;20.14,-10,;20.13,-8.46,;21.47,-10.76,;22.8,-9.99,;22.8,-8.45,;24.13,-7.68,;24.13,-6.14,;25.46,-5.37,;24.13,-10.76,;24.14,-12.3,;25.47,-9.98,;26.8,-10.75,;26.81,-12.29,;28.13,-9.98,;28.14,-8.44,;29.47,-10.75,;30.8,-9.98,;30.8,-8.44,;32.13,-7.67,;33.47,-8.43,;32.13,-6.13,;32.14,-10.74,;32.14,-12.28,;33.47,-9.97,;34.8,-10.74,;34.81,-12.28,;36.14,-13.05,;37.48,-12.27,;36.15,-14.59,;36.14,-9.97,;36.14,-8.43,;37.47,-10.74,;38.8,-9.97,;38.8,-8.42,;40.13,-7.65,;40.13,-6.11,;41.47,-8.43,;40.14,-10.74,;40.14,-12.28,;41.47,-9.97,;42.81,-10.73,;42.8,-12.27,;44.14,-13.03,;45.47,-12.26,;44.14,-14.57,;44.14,-9.96,;44.14,-8.42,;45.47,-10.72,;46.8,-9.95,;46.81,-8.41,;48.14,-10.72,;48.15,-12.26,;49.47,-9.95,;50.81,-10.72,;50.81,-12.26,;52.14,-13.02,;52.14,-14.56,;50.81,-15.33,;53.48,-15.33,;52.14,-9.95,;52.13,-8.41,;53.47,-10.71,;54.8,-9.94,;54.8,-8.4,;56.13,-7.63,;57.47,-8.4,;58.81,-7.63,;58.8,-6.09,;60.13,-5.32,;57.47,-5.32,;56.13,-6.09,;56.14,-10.71,;56.14,-12.25,;57.47,-9.94,;58.81,-10.7,;58.81,-12.24,;60.14,-13.01,;60.14,-14.55,;58.81,-15.32,;61.48,-15.32,;60.14,-9.93,;60.14,-8.39,;61.48,-10.7,;62.81,-9.93,;62.8,-8.39,;64.14,-7.61,;64.13,-6.08,;65.46,-5.3,;65.46,-3.76,;64.12,-3,;66.79,-2.99,;64.14,-10.7,;64.15,-12.24,;65.48,-9.93,;66.81,-10.69,;66.81,-12.23,;68.15,-13,;68.15,-14.54,;69.48,-15.31,;69.48,-16.85,;68.15,-17.62,;70.82,-17.61,;68.14,-9.92,;69.47,-10.69,;68.14,-8.38,)|
Show InChI InChI=1S/C134H214N46O44S/c1-12-63(6)104(180-120(214)83(37-44-101(193)194)169-111(205)74(22-15-46-150-130(140)141)161-106(200)65(8)159-121(215)89(55-69-59-155-73-21-14-13-20-71(69)73)177-119(213)80(34-40-95(138)184)168-115(209)81(35-42-99(189)190)164-109(203)72(135)31-41-98(187)188)128(222)156-60-97(186)157-64(7)105(199)162-78(32-38-93(136)182)117(211)174-86(52-61(2)3)123(217)167-76(24-17-48-152-132(144)145)112(206)165-75(23-16-47-151-131(142)143)113(207)171-84(45-51-225-11)110(204)158-67(10)108(202)173-91(57-102(195)196)126(220)179-92(58-103(197)198)127(221)175-87(53-62(4)5)124(218)178-90(56-96(139)185)122(216)160-66(9)107(201)163-79(33-39-94(137)183)118(212)176-88(54-68-27-29-70(181)30-28-68)125(219)170-82(36-43-100(191)192)116(210)166-77(25-18-49-153-133(146)147)114(208)172-85(129(223)224)26-19-50-154-134(148)149/h13-14,20-21,27-30,59,61-67,72,74-92,104,155,181H,12,15-19,22-26,31-58,60,135H2,1-11H3,(H2,136,182)(H2,137,183)(H2,138,184)(H2,139,185)(H,156,222)(H,157,186)(H,158,204)(H,159,215)(H,160,216)(H,161,200)(H,162,199)(H,163,201)(H,164,203)(H,165,206)(H,166,210)(H,167,217)(H,168,209)(H,169,205)(H,170,219)(H,171,207)(H,172,208)(H,173,202)(H,174,211)(H,175,221)(H,176,212)(H,177,213)(H,178,218)(H,179,220)(H,180,214)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,223,224)(H4,140,141,150)(H4,142,143,151)(H4,144,145,152)(H4,146,147,153)(H4,148,149,154)/t63-,64-,65-,66-,67-,72-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,104-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 40 uM ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50357756
PNG
(CHEMBL1916194)
Show SMILES CC(C)[C@@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C40H47F3N6O5S2/c1-28(2)38-26-47(25-30-10-8-9-13-35(30)40(41,42)43)22-23-48(38)32-16-14-29(15-17-32)39(50)45-56(53,54)34-18-19-36(37(24-34)49(51)52)44-31(20-21-46(3)4)27-55-33-11-6-5-7-12-33/h5-19,24,28,31,38,44H,20-23,25-27H2,1-4H3,(H,45,50)/t31-,38+/m1/s1
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2.60n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50357757
PNG
(CHEMBL1916195)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(O)=O |r,wU:118.121,99.100,85.91,62.71,47.54,30.34,8.15,127.129,141.143,161.164,174.177,191.195,204.208,wD:104.117,94.95,74.82,38.43,19.26,4.4,133.135,150.152,180.183,(18.31,-39.34,;16.98,-38.56,;17,-37.02,;15.66,-36.24,;15.68,-34.69,;14.35,-33.92,;13.01,-34.68,;13,-36.22,;11.68,-33.89,;11.69,-32.35,;13.03,-31.59,;13.04,-30.05,;14.38,-29.29,;14.39,-27.75,;13.06,-26.98,;15.73,-26.99,;10.34,-34.65,;9.02,-33.88,;9.02,-32.34,;7.67,-34.64,;7.66,-36.18,;8.99,-36.95,;8.98,-38.5,;10.31,-39.28,;10.3,-40.82,;8.96,-41.58,;11.63,-41.6,;6.34,-33.86,;5.01,-34.62,;4.99,-36.16,;3.67,-33.84,;3.69,-32.3,;5.02,-31.54,;5.04,-30,;6.36,-32.32,;2.33,-34.6,;1.01,-33.82,;1.02,-32.28,;-.33,-34.58,;-.34,-36.13,;.99,-36.9,;.97,-38.44,;-.36,-39.2,;2.3,-39.22,;-1.66,-33.8,;-3,-34.56,;-3.01,-36.11,;-4.33,-33.78,;-4.32,-32.24,;-2.98,-31.48,;-2.97,-29.94,;-1.62,-29.18,;-1.62,-27.64,;-2.94,-26.86,;-.28,-26.88,;-5.66,-34.54,;-7,-33.77,;-6.98,-32.23,;-8.34,-34.53,;-9.66,-33.75,;-11,-34.51,;-11.01,-36.05,;-12.33,-33.73,;-12.32,-32.19,;-10.98,-31.43,;-9.65,-32.21,;-8.31,-31.45,;-8.31,-29.9,;-6.96,-29.15,;-9.63,-29.13,;-10.97,-29.89,;-13.68,-34.49,;-15.01,-33.71,;-15,-32.17,;-16.34,-34.47,;-16.35,-36.01,;-15.03,-36.79,;-15.04,-38.33,;-13.71,-39.11,;-13.72,-40.65,;-15.05,-41.42,;-12.4,-41.43,;-17.69,-33.69,;-19.02,-34.45,;-19.02,-35.99,;-20.34,-33.67,;-20.33,-32.13,;-19,-31.37,;-18.99,-29.83,;-20.31,-29.06,;-17.64,-29.07,;-21.67,-34.43,;-23.02,-33.66,;-23,-32.12,;-24.35,-34.42,;-24.37,-35.96,;-25.67,-33.63,;-27.02,-34.39,;-27.02,-35.94,;-28.35,-33.62,;-28.34,-32.08,;-29.68,-34.38,;-31.01,-33.6,;-30.99,-32.06,;-32.34,-34.36,;-32.36,-35.9,;-31.04,-36.68,;-29.78,-35.79,;-28.54,-36.7,;-29.03,-38.17,;-28.27,-39.51,;-29.06,-40.83,;-30.6,-40.82,;-31.35,-39.48,;-30.58,-38.15,;-33.68,-33.58,;-35.02,-34.34,;-35.03,-35.88,;-36.34,-33.56,;-37.69,-34.32,;-36.34,-32.03,;-35,-31.26,;-34.98,-29.72,;-33.66,-32.04,;17.02,-33.93,;17.03,-32.39,;18.34,-34.71,;19.69,-33.95,;19.69,-32.41,;21.03,-31.66,;21.01,-34.73,;21,-36.27,;22.35,-33.97,;23.69,-34.75,;23.67,-36.29,;25,-37.07,;26.33,-36.31,;24.99,-38.61,;25.02,-33.99,;25.03,-32.45,;26.35,-34.76,;27.69,-34,;27.7,-32.46,;29.04,-31.7,;29.05,-30.16,;27.72,-29.39,;30.39,-29.4,;29.01,-34.79,;29.01,-36.33,;30.36,-34.03,;31.68,-34.8,;31.67,-36.35,;33.01,-37.13,;34.34,-36.37,;35.67,-37.15,;35.66,-38.68,;34.32,-39.44,;32.99,-38.67,;33.02,-34.04,;33.04,-32.5,;34.36,-34.83,;35.69,-34.07,;35.7,-32.53,;37.04,-31.77,;37.05,-30.22,;35.73,-29.44,;38.39,-29.46,;37.02,-34.84,;37.01,-36.38,;38.36,-34.08,;39.69,-34.86,;41.03,-34.1,;41.04,-32.56,;42.36,-34.87,;43.69,-34.12,;43.71,-32.57,;45.05,-31.82,;45.03,-34.9,;45.01,-36.44,;46.37,-34.14,;47.69,-34.91,;47.68,-36.45,;49.01,-37.24,;50.35,-36.48,;51.68,-37.25,;51.67,-38.79,;50.33,-39.55,;49,-38.78,;49.03,-34.15,;49.04,-32.61,;50.36,-34.94,;51.7,-34.18,;51.72,-32.64,;53.05,-31.87,;53.06,-30.34,;54.4,-29.57,;54.41,-28.03,;53.03,-34.95,;53.02,-36.49,;54.36,-34.19,;55.7,-34.97,;57.04,-34.21,;57.04,-32.67,;58.36,-34.99,;59.7,-34.23,;59.72,-32.69,;61.05,-31.93,;61.07,-30.39,;62.39,-32.71,;61.04,-35.01,;62.37,-34.25,;61.02,-36.55,)|
Show InChI InChI=1S/C133H204N40O38S/c1-68(2)54-79(135)110(191)167-95(60-76-62-149-80-29-17-16-28-78(76)80)122(203)154-71(7)108(189)153-72(8)109(190)158-87(39-43-100(136)177)118(199)161-85(34-23-52-148-133(143)144)117(198)169-92(59-75-35-37-77(176)38-36-75)113(194)152-63-101(178)155-82(31-20-49-145-130(137)138)114(195)164-88(41-45-105(183)184)119(200)168-91(55-69(3)4)123(204)162-84(33-22-51-147-132(141)142)115(196)160-83(32-21-50-146-131(139)140)116(197)166-90(47-53-212-9)121(202)173-99(67-175)128(209)172-96(61-107(187)188)126(207)165-89(42-46-106(185)186)120(201)170-93(57-73-24-12-10-13-25-73)125(206)163-86(40-44-104(181)182)112(193)151-65-103(180)157-98(66-174)127(208)171-94(58-74-26-14-11-15-27-74)124(205)159-81(30-18-19-48-134)111(192)150-64-102(179)156-97(129(210)211)56-70(5)6/h10-17,24-29,35-38,62,68-72,79,81-99,149,174-176H,18-23,30-34,39-61,63-67,134-135H2,1-9H3,(H2,136,177)(H,150,192)(H,151,193)(H,152,194)(H,153,189)(H,154,203)(H,155,178)(H,156,179)(H,157,180)(H,158,190)(H,159,205)(H,160,196)(H,161,199)(H,162,204)(H,163,206)(H,164,195)(H,165,207)(H,166,197)(H,167,191)(H,168,200)(H,169,198)(H,170,201)(H,171,208)(H,172,209)(H,173,202)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,210,211)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)(H4,143,144,148)/t71-,72-,79-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 40 uM ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50357755
PNG
(CHEMBL1916193)
Show SMILES CC(C)[C@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C40H47F3N6O5S2/c1-28(2)38-26-47(25-30-10-8-9-13-35(30)40(41,42)43)22-23-48(38)32-16-14-29(15-17-32)39(50)45-56(53,54)34-18-19-36(37(24-34)49(51)52)44-31(20-21-46(3)4)27-55-33-11-6-5-7-12-33/h5-19,24,28,31,38,44H,20-23,25-27H2,1-4H3,(H,45,50)/t31-,38-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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3.40n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM21434
PNG
(N-Benylpiperazine derivative, 23j | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 |r|
Show InChI InChI=1S/C37H41F3N6O5S2/c1-43(2)19-18-29(26-52-31-9-4-3-5-10-31)41-34-17-16-32(24-35(34)46(48)49)53(50,51)42-36(47)27-12-14-30(15-13-27)45-22-20-44(21-23-45)25-28-8-6-7-11-33(28)37(38,39)40/h3-17,24,29,41H,18-23,25-26H2,1-2H3,(H,42,47)/t29-/m1/s1
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3.5n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM21400
PNG
(CHEMBL192571 | N-[(4-{[(2R)-4-(dimethylamino)-1-(p...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(C)(C)CC1 |r|
Show InChI InChI=1S/C32H41N5O5S2/c1-32(2)17-20-36(21-18-32)26-12-10-24(11-13-26)31(38)34-44(41,42)28-14-15-29(30(22-28)37(39)40)33-25(16-19-35(3)4)23-43-27-8-6-5-7-9-27/h5-15,22,25,33H,16-21,23H2,1-4H3,(H,34,38)/t25-/m1/s1
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6.30n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50357759
PNG
(CHEMBL1916197)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(O)=O |r,wU:110.113,99.109,92.93,79.81,61.61,47.52,8.15,2.2,139.141,159.162,wD:83.90,116.119,65.77,120.123,56.56,38.43,30.34,19.26,4.4,131.133,148.150,167.171,(21.53,-21.17,;20.2,-20.4,;20.2,-18.85,;21.53,-18.08,;18.86,-18.09,;17.52,-18.86,;17.53,-20.4,;18.86,-21.16,;16.19,-21.17,;14.86,-20.4,;14.86,-18.85,;13.53,-18.09,;13.53,-16.55,;12.2,-15.78,;10.87,-16.55,;12.2,-14.24,;16.19,-22.7,;14.86,-23.47,;13.52,-22.71,;14.85,-25.01,;16.19,-25.78,;17.53,-25.01,;18.86,-25.78,;20.19,-25.01,;21.53,-25.78,;21.53,-27.32,;22.86,-25.01,;13.52,-25.78,;13.53,-27.32,;14.86,-28.09,;12.19,-28.09,;12.19,-29.63,;10.86,-30.4,;9.52,-29.63,;10.86,-31.93,;10.86,-27.32,;10.86,-25.78,;12.19,-25.01,;9.53,-25.01,;8.19,-25.78,;6.85,-25.01,;5.53,-25.78,;5.53,-27.31,;4.19,-25.01,;9.53,-23.46,;8.2,-22.7,;6.86,-23.47,;8.2,-21.15,;9.53,-20.39,;10.87,-21.16,;12.2,-20.39,;12.19,-18.86,;13.53,-21.16,;6.87,-20.39,;6.86,-18.85,;8.2,-18.08,;5.53,-18.08,;4.2,-18.85,;5.53,-16.54,;4.2,-15.77,;2.87,-16.55,;4.2,-14.23,;2.87,-13.46,;2.87,-11.92,;4.2,-11.15,;1.54,-11.15,;.2,-11.92,;.21,-13.46,;1.1,-14.7,;.19,-15.94,;-1.27,-15.46,;-2.6,-16.23,;-3.93,-15.45,;-3.93,-13.91,;-2.59,-13.16,;-1.26,-13.93,;1.54,-9.61,;.21,-8.85,;-1.13,-9.61,;.2,-7.3,;-1.13,-6.53,;-1.13,-4.99,;.2,-4.22,;-2.46,-4.22,;-3.79,-4.99,;-3.79,-6.53,;-5.13,-7.3,;-6.46,-6.54,;-5.13,-8.84,;-2.46,-2.68,;-3.79,-1.91,;-5.12,-2.68,;-3.8,-.37,;-2.41,.33,;-2.94,1.92,;-4.61,1.91,;-5.13,.31,;-6.42,-.53,;-6.34,-2.07,;-7.75,.25,;-7.73,1.8,;-6.39,2.55,;-6.37,4.09,;-7.7,4.87,;-9.04,4.11,;-10.37,4.9,;-9.05,2.57,;-9.08,-.5,;-10.41,.28,;-10.4,1.82,;-11.76,-.48,;-11.78,-2.02,;-13.09,.3,;-14.43,-.45,;-14.44,-1.99,;-15.76,-2.75,;1.54,-6.53,;2.87,-7.3,;1.54,-4.99,;2.87,-4.22,;5.53,-13.46,;6.87,-14.23,;5.53,-11.92,;6.86,-11.15,;18.86,-16.55,;17.53,-15.78,;20.2,-15.78,;20.19,-14.24,;21.53,-13.47,;22.87,-14.24,;21.53,-11.93,;22.86,-11.16,;24.2,-11.93,;25.53,-11.16,;25.53,-9.63,;26.87,-11.93,;22.86,-9.62,;21.53,-8.85,;24.2,-8.85,;24.2,-7.31,;22.87,-6.54,;22.87,-5,;21.53,-4.24,;20.2,-5.01,;21.53,-2.7,;25.53,-6.54,;26.87,-7.31,;25.53,-5,;26.86,-4.23,;28.2,-5,;29.54,-4.23,;29.54,-2.7,;30.88,-1.93,;32.21,-2.7,;32.2,-4.24,;30.87,-5.01,;26.87,-2.7,;25.53,-1.93,;28.2,-1.93,;28.2,-.39,;26.87,.38,;26.87,1.92,;28.21,2.69,;25.54,2.69,;29.54,.38,;30.89,-.38,;29.54,1.92,;30.88,2.7,;32.22,1.92,;30.87,4.23,;32.21,5.01,;29.55,5,)|
Show InChI InChI=1S/C108H170N32O31S/c1-12-54(6)84(101(166)122-52-79(143)125-75(50-83(150)151)98(163)130-68(34-38-81(146)147)92(157)134-72(47-59-24-16-15-17-25-59)97(162)135-74(49-78(111)142)95(160)124-58(10)105(170)171)137-93(158)65(29-21-42-119-107(114)115)127-89(154)64(28-20-41-118-106(112)113)128-96(161)71(46-53(4)5)133-91(156)67(33-37-80(144)145)129-90(155)66(32-36-77(110)141)126-87(152)57(9)123-102(167)85(55(7)13-2)139-99(164)73(48-60-51-121-63-27-19-18-26-61(60)63)136-103(168)86(56(8)14-3)138-94(159)69(35-39-82(148)149)131-100(165)76-31-23-44-140(76)104(169)70(30-22-43-120-108(116)117)132-88(153)62(109)40-45-172-11/h15-19,24-27,51,53-58,62,64-76,84-86,121H,12-14,20-23,28-50,52,109H2,1-11H3,(H2,110,141)(H2,111,142)(H,122,166)(H,123,167)(H,124,160)(H,125,143)(H,126,152)(H,127,154)(H,128,161)(H,129,155)(H,130,163)(H,131,165)(H,132,153)(H,133,156)(H,134,157)(H,135,162)(H,136,168)(H,137,158)(H,138,159)(H,139,164)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,170,171)(H4,112,113,118)(H4,114,115,119)(H4,116,117,120)/t54-,55-,56-,57-,58-,62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,84-,85-,86-/m0/s1
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7.80n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 40 uM ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM50357756
PNG
(CHEMBL1916194)
Show SMILES CC(C)[C@@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C40H47F3N6O5S2/c1-28(2)38-26-47(25-30-10-8-9-13-35(30)40(41,42)43)22-23-48(38)32-16-14-29(15-17-32)39(50)45-56(53,54)34-18-19-36(37(24-34)49(51)52)44-31(20-21-46(3)4)27-55-33-11-6-5-7-12-33/h5-19,24,28,31,38,44H,20-23,25-27H2,1-4H3,(H,45,50)/t31-,38+/m1/s1
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21n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bcl-W expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM21434
PNG
(N-Benylpiperazine derivative, 23j | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 |r|
Show InChI InChI=1S/C37H41F3N6O5S2/c1-43(2)19-18-29(26-52-31-9-4-3-5-10-31)41-34-17-16-32(24-35(34)46(48)49)53(50,51)42-36(47)27-12-14-30(15-13-27)45-22-20-44(21-23-45)25-28-8-6-7-11-33(28)37(38,39)40/h3-17,24,29,41H,18-23,25-26H2,1-2H3,(H,42,47)/t29-/m1/s1
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49n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bcl-W expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM50357753
PNG
(CHEMBL1916191)
Show SMILES C[C@@H]1CN(CCN1Cc1ccccc1C(F)(F)F)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C38H43F3N6O5S2/c1-27-24-46(22-21-45(27)25-29-9-7-8-12-34(29)38(39,40)41)31-15-13-28(14-16-31)37(48)43-54(51,52)33-17-18-35(36(23-33)47(49)50)42-30(19-20-44(2)3)26-53-32-10-5-4-6-11-32/h4-18,23,27,30,42H,19-22,24-26H2,1-3H3,(H,43,48)/t27-,30-/m1/s1
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55n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bcl-W expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM50357755
PNG
(CHEMBL1916193)
Show SMILES CC(C)[C@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C40H47F3N6O5S2/c1-28(2)38-26-47(25-30-10-8-9-13-35(30)40(41,42)43)22-23-48(38)32-16-14-29(15-17-32)39(50)45-56(53,54)34-18-19-36(37(24-34)49(51)52)44-31(20-21-46(3)4)27-55-33-11-6-5-7-12-33/h5-19,24,28,31,38,44H,20-23,25-27H2,1-4H3,(H,45,50)/t31-,38-/m1/s1
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59n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bcl-W expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM50357752
PNG
(CHEMBL1916190)
Show SMILES C[C@H]1CN(CCN1Cc1ccccc1C(F)(F)F)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C38H43F3N6O5S2/c1-27-24-46(22-21-45(27)25-29-9-7-8-12-34(29)38(39,40)41)31-15-13-28(14-16-31)37(48)43-54(51,52)33-17-18-35(36(23-33)47(49)50)42-30(19-20-44(2)3)26-53-32-10-5-4-6-11-32/h4-18,23,27,30,42H,19-22,24-26H2,1-3H3,(H,43,48)/t27-,30+/m0/s1
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63n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bcl-W expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50357754
PNG
(CHEMBL1916192)
Show SMILES CC1CN(CC(C)N1Cc1ccccc1C(F)(F)F)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C39H45F3N6O5S2/c1-27-23-46(24-28(2)47(27)25-30-10-8-9-13-35(30)39(40,41)42)32-16-14-29(15-17-32)38(49)44-55(52,53)34-18-19-36(37(22-34)48(50)51)43-31(20-21-45(3)4)26-54-33-11-6-5-7-12-33/h5-19,22,27-28,31,43H,20-21,23-26H2,1-4H3,(H,44,49)/t27?,28?,31-/m1/s1
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68n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM50357754
PNG
(CHEMBL1916192)
Show SMILES CC1CN(CC(C)N1Cc1ccccc1C(F)(F)F)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C39H45F3N6O5S2/c1-27-23-46(24-28(2)47(27)25-30-10-8-9-13-35(30)39(40,41)42)32-16-14-29(15-17-32)38(49)44-55(52,53)34-18-19-36(37(22-34)48(50)51)43-31(20-21-45(3)4)26-54-33-11-6-5-7-12-33/h5-19,22,27-28,31,43H,20-21,23-26H2,1-4H3,(H,44,49)/t27?,28?,31-/m1/s1
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170n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bcl-W expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog


(Mus musculus (Mouse))
BDBM50357753
PNG
(CHEMBL1916191)
Show SMILES C[C@@H]1CN(CCN1Cc1ccccc1C(F)(F)F)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C38H43F3N6O5S2/c1-27-24-46(22-21-45(27)25-29-9-7-8-12-34(29)38(39,40)41)31-15-13-28(14-16-31)37(48)43-54(51,52)33-17-18-35(36(23-33)47(49)50)42-30(19-20-44(2)3)26-53-32-10-5-4-6-11-32/h4-18,23,27,30,42H,19-22,24-26H2,1-3H3,(H,43,48)/t27-,30-/m1/s1
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1.50E+3n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged mouse wild type MCL1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by f...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog


(Mus musculus (Mouse))
BDBM50357755
PNG
(CHEMBL1916193)
Show SMILES CC(C)[C@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C40H47F3N6O5S2/c1-28(2)38-26-47(25-30-10-8-9-13-35(30)40(41,42)43)22-23-48(38)32-16-14-29(15-17-32)39(50)45-56(53,54)34-18-19-36(37(24-34)49(51)52)44-31(20-21-46(3)4)27-55-33-11-6-5-7-12-33/h5-19,24,28,31,38,44H,20-23,25-27H2,1-4H3,(H,45,50)/t31-,38-/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged mouse wild type MCL1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by f...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog


(Mus musculus (Mouse))
BDBM50357752
PNG
(CHEMBL1916190)
Show SMILES C[C@H]1CN(CCN1Cc1ccccc1C(F)(F)F)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C38H43F3N6O5S2/c1-27-24-46(22-21-45(27)25-29-9-7-8-12-34(29)38(39,40)41)31-15-13-28(14-16-31)37(48)43-54(51,52)33-17-18-35(36(23-33)47(49)50)42-30(19-20-44(2)3)26-53-32-10-5-4-6-11-32/h4-18,23,27,30,42H,19-22,24-26H2,1-3H3,(H,43,48)/t27-,30+/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged mouse wild type MCL1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by f...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog


(Mus musculus (Mouse))
BDBM50357756
PNG
(CHEMBL1916194)
Show SMILES CC(C)[C@@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C40H47F3N6O5S2/c1-28(2)38-26-47(25-30-10-8-9-13-35(30)40(41,42)43)22-23-48(38)32-16-14-29(15-17-32)39(50)45-56(53,54)34-18-19-36(37(24-34)49(51)52)44-31(20-21-46(3)4)27-55-33-11-6-5-7-12-33/h5-19,24,28,31,38,44H,20-23,25-27H2,1-4H3,(H,45,50)/t31-,38+/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged mouse wild type MCL1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by f...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog


(Mus musculus (Mouse))
BDBM50357754
PNG
(CHEMBL1916192)
Show SMILES CC1CN(CC(C)N1Cc1ccccc1C(F)(F)F)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C39H45F3N6O5S2/c1-27-23-46(24-28(2)47(27)25-30-10-8-9-13-35(30)39(40,41)42)32-16-14-29(15-17-32)38(49)44-55(52,53)34-18-19-36(37(22-34)48(50)51)43-31(20-21-45(3)4)26-54-33-11-6-5-7-12-33/h5-19,22,27-28,31,43H,20-21,23-26H2,1-4H3,(H,44,49)/t27?,28?,31-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged mouse wild type MCL1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by f...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog


(Mus musculus (Mouse))
BDBM21434
PNG
(N-Benylpiperazine derivative, 23j | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 |r|
Show InChI InChI=1S/C37H41F3N6O5S2/c1-43(2)19-18-29(26-52-31-9-4-3-5-10-31)41-34-17-16-32(24-35(34)46(48)49)53(50,51)42-36(47)27-12-14-30(15-13-27)45-22-20-44(21-23-45)25-28-8-6-7-11-33(28)37(38,39)40/h3-17,24,29,41H,18-23,25-26H2,1-2H3,(H,42,47)/t29-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged mouse wild type MCL1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by f...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50357751
PNG
(CHEMBL1916198)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1)-[#6](-[#6])-[#6])-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C136H224N40O39S/c1-67(2)56-89(168-119(200)85(41-46-100(140)179)165-132(213)108(75(15)177)176-110(191)74(14)154-130(211)98(66-216)174-121(202)87(43-48-104(184)185)164-131(212)107(72(11)12)175-122(203)88(44-49-105(186)187)163-124(205)90(57-68(3)4)169-120(201)86(42-47-103(182)183)156-109(190)73(13)153-112(193)78-36-26-52-148-78)123(204)160-81(37-27-53-149-134(142)143)113(194)158-83(39-29-55-151-136(146)147)117(198)170-93(61-76-30-18-16-19-31-76)111(192)152-65-102(181)155-96(64-106(188)189)129(210)159-80(35-23-25-51-138)116(197)166-91(58-69(5)6)125(206)172-95(63-101(141)180)128(209)171-94(62-77-32-20-17-21-33-77)127(208)161-82(38-28-54-150-135(144)145)114(195)162-84(40-45-99(139)178)118(199)157-79(34-22-24-50-137)115(196)167-92(59-70(7)8)126(207)173-97(133(214)215)60-71(9)10/h16-21,30-33,67-75,78-98,107-108,148,177,216H,22-29,34-66,137-138H2,1-15H3,(H2,139,178)(H2,140,179)(H2,141,180)(H,152,192)(H,153,193)(H,154,211)(H,155,181)(H,156,190)(H,157,199)(H,158,194)(H,159,210)(H,160,204)(H,161,208)(H,162,195)(H,163,205)(H,164,212)(H,165,213)(H,166,197)(H,167,196)(H,168,200)(H,169,201)(H,170,198)(H,171,209)(H,172,206)(H,173,207)(H,174,202)(H,175,203)(H,176,191)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,214,215)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t73-,74-,75+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,107-,108-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 40 uM ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM21400
PNG
(CHEMBL192571 | N-[(4-{[(2R)-4-(dimethylamino)-1-(p...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(C)(C)CC1 |r|
Show InChI InChI=1S/C32H41N5O5S2/c1-32(2)17-20-36(21-18-32)26-12-10-24(11-13-26)31(38)34-44(41,42)28-14-15-29(30(22-28)37(39)40)33-25(16-19-35(3)4)23-43-27-8-6-5-7-9-27/h5-15,22,25,33H,16-21,23H2,1-4H3,(H,34,38)/t25-/m1/s1
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n/an/an/a>1.00E+3n/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Binding affinity for GST-tagged human BCL2A1 expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog


(Mus musculus (Mouse))
BDBM21400
PNG
(CHEMBL192571 | N-[(4-{[(2R)-4-(dimethylamino)-1-(p...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(C)(C)CC1 |r|
Show InChI InChI=1S/C32H41N5O5S2/c1-32(2)17-20-36(21-18-32)26-12-10-24(11-13-26)31(38)34-44(41,42)28-14-15-29(30(22-28)37(39)40)33-25(16-19-35(3)4)23-43-27-8-6-5-7-9-27/h5-15,22,25,33H,16-21,23H2,1-4H3,(H,34,38)/t25-/m1/s1
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n/an/an/a>1.00E+3n/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Binding affinity for GST-tagged mouse MCL1 expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog


(Mus musculus (Mouse))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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n/an/an/a>1.00E+3n/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Binding affinity for GST-tagged mouse MCL1 expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50172738
PNG
(CHEMBL441321 | GQVGRQLAIIGDDINR)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C72H125N25O24/c1-12-34(8)55(67(117)84-31-51(103)88-44(27-52(104)105)64(114)92-45(28-53(106)107)65(115)96-56(35(9)13-2)68(118)93-43(26-48(76)100)63(113)90-41(70(120)121)18-16-24-82-72(79)80)97-69(119)57(36(10)14-3)95-58(108)37(11)85-62(112)42(25-32(4)5)91-60(110)40(20-22-47(75)99)89-59(109)38(17-15-23-81-71(77)78)87-50(102)30-83-66(116)54(33(6)7)94-61(111)39(19-21-46(74)98)86-49(101)29-73/h32-45,54-57H,12-31,73H2,1-11H3,(H2,74,98)(H2,75,99)(H2,76,100)(H,83,116)(H,84,117)(H,85,112)(H,86,101)(H,87,102)(H,88,103)(H,89,109)(H,90,113)(H,91,110)(H,92,114)(H,93,118)(H,94,111)(H,95,108)(H,96,115)(H,97,119)(H,104,105)(H,106,107)(H,120,121)(H4,77,78,81)(H4,79,80,82)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,54-,55-,56-,57-/m0/s1
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n/an/an/a 3.5n/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Binding affinity for GST-tagged human wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 35 nM Bodipy-labelled compound after...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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n/an/an/a>1.00E+3n/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Binding affinity for GST-tagged human BCL2A1 expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair