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Compile Data Set for Download or QSAR

Found 178 hits with Last Name = 'kitada' and Initial = 's'   
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
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50352629
PNG
(CHEMBL1822314)
Show SMILES CC(C)C[C@@H](NC(=O)CNC(=O)CNC(=O)CCCNC(=O)c1ccc(cc1)-c1n[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O |r,wU:73.77,118.121,48.50,138.141,160.163,4.4,96.99,63.65,178.181,64.68,wD:40.42,107.110,129.132,77.80,56.58,149.152,57.61,169.172,(-33.39,-2.84,;-32.09,-2.03,;-30.72,-2.76,;-32.13,-.49,;-30.83,.31,;-30.84,1.85,;-32.2,2.57,;-33.52,1.77,;-32.25,4.11,;-33.62,4.83,;-33.65,6.37,;-32.34,7.18,;-35.01,7.09,;-35.02,8.63,;-33.67,9.37,;-32.35,8.59,;-33.67,10.92,;-32.31,11.68,;-32.32,13.21,;-30.98,13.98,;-30.95,15.52,;-32.28,16.28,;-29.61,16.28,;-29.61,17.82,;-28.26,18.58,;-26.94,17.79,;-26.94,16.27,;-28.28,15.5,;-25.61,18.57,;-24.2,17.94,;-23.15,19.06,;-23.92,20.39,;-23.44,21.86,;-24.45,23.02,;-25.97,22.7,;-26.45,21.24,;-25.43,20.11,;-29.47,-.41,;-28.16,.39,;-29.42,-1.95,;-28.06,-2.67,;-26.76,-1.87,;-25.41,-2.6,;-24.11,-1.79,;-25.37,-4.14,;-28.03,-4.22,;-29.33,-5.03,;-26.68,-4.95,;-26.65,-6.49,;-27.94,-7.29,;-27.89,-8.81,;-29.22,-9.63,;-26.56,-9.55,;-25.29,-7.2,;-23.99,-6.39,;-25.2,-8.74,;-23.85,-9.49,;-22.54,-8.68,;-22.6,-7.15,;-21.17,-9.42,;-23.79,-11.04,;-25.11,-11.84,;-22.43,-11.75,;-22.38,-13.29,;-23.68,-14.1,;-25.05,-13.36,;-23.63,-15.62,;-21.03,-14.02,;-19.72,-13.2,;-20.97,-15.56,;-22.05,-16.65,;-21.32,-18.02,;-19.82,-17.74,;-19.61,-16.22,;-18.24,-15.51,;-18.28,-13.98,;-16.91,-16.29,;-15.59,-15.51,;-15.61,-13.96,;-14.28,-13.18,;-14.31,-11.63,;-12.99,-10.84,;-12.96,-9.3,;-14.34,-8.56,;-11.69,-8.53,;-14.25,-16.26,;-14.23,-17.8,;-12.92,-15.47,;-11.57,-16.21,;-10.26,-15.41,;-10.27,-13.87,;-8.92,-16.17,;-7.6,-15.38,;-6.24,-16.13,;-6.22,-17.66,;-4.92,-15.34,;-3.58,-16.1,;-3.56,-17.65,;-2.21,-18.4,;-2.2,-19.93,;-.86,-20.68,;-.86,-22.22,;-2.17,-23.02,;.49,-22.98,;-2.25,-15.32,;-2.29,-13.77,;-.93,-16.1,;.4,-15.32,;.38,-13.77,;1.7,-12.99,;1.68,-11.44,;3,-10.66,;2.99,-9.12,;1.65,-8.35,;4.25,-8.34,;1.75,-16.07,;1.76,-17.61,;3.06,-15.26,;4.43,-15.97,;4.43,-17.51,;5.79,-18.26,;5.81,-19.81,;7.13,-20.6,;7.18,-22.14,;5.83,-22.94,;8.49,-22.91,;5.74,-15.18,;5.73,-13.65,;7.06,-15.97,;8.38,-15.18,;8.37,-13.65,;9.68,-12.86,;9.67,-11.32,;8.28,-10.6,;10.99,-10.52,;9.73,-15.94,;9.75,-17.47,;11.04,-15.14,;12.4,-15.88,;12.42,-17.41,;13.77,-18.16,;13.78,-19.69,;15.1,-20.47,;15.16,-22.01,;13.8,-22.83,;16.47,-22.78,;13.72,-15.08,;13.7,-13.55,;15.06,-15.83,;16.38,-15.03,;16.36,-13.5,;17.68,-12.71,;17.65,-11.16,;18.97,-10.38,;18.96,-8.84,;17.62,-8.11,;20.3,-8.06,;17.72,-15.79,;17.74,-17.32,;19.05,-15.01,;20.39,-15.76,;20.42,-17.29,;21.75,-18.04,;21.78,-19.59,;23.13,-20.34,;23.14,-21.9,;21.7,-14.98,;21.7,-13.43,;23.05,-15.73,;24.36,-14.92,;24.34,-13.38,;25.66,-12.59,;25.65,-11.05,;26.98,-10.26,;26.96,-8.74,;25.7,-15.67,;25.73,-17.2,;27.03,-14.89,;28.37,-15.64,;28.38,-17.17,;29.74,-17.92,;29.75,-19.45,;31.1,-20.2,;31.12,-21.74,;29.81,-22.52,;32.46,-22.49,;29.69,-14.85,;29.67,-13.3,;31.03,-15.6,;32.35,-14.8,;33.7,-15.55,;35.02,-14.78,;33.72,-17.09,)|
Show InChI InChI=1S/C116H198N50O27/c1-60(2)52-78(150-89(176)59-145-86(173)56-144-85(172)34-20-43-136-93(177)65-37-35-64(36-38-65)92-66-22-7-8-23-67(66)164-165-92)104(188)161-80(54-83(120)170)105(189)160-79(53-61(3)4)106(190)162-90(62(5)167)108(192)163-91(63(6)168)109(193)166-51-21-33-81(166)107(191)159-69(27-14-45-138-111(124)125)95(179)148-57-87(174)146-58-88(175)149-70(28-15-46-139-112(126)127)96(180)154-73(29-16-47-140-113(128)129)100(184)156-76(32-19-50-143-116(134)135)102(186)158-77(39-40-82(119)169)103(187)157-75(31-18-49-142-115(132)133)101(185)155-74(30-17-48-141-114(130)131)99(183)153-72(25-10-12-42-118)98(182)152-71(24-9-11-41-117)97(181)151-68(26-13-44-137-110(122)123)94(178)147-55-84(121)171/h7-8,22-23,35-38,60-63,68-81,90-91,167-168H,9-21,24-34,39-59,117-118H2,1-6H3,(H2,119,169)(H2,120,170)(H2,121,171)(H,136,177)(H,144,172)(H,145,173)(H,146,174)(H,147,178)(H,148,179)(H,149,175)(H,150,176)(H,151,181)(H,152,182)(H,153,183)(H,154,180)(H,155,185)(H,156,184)(H,157,187)(H,158,186)(H,159,191)(H,160,189)(H,161,188)(H,162,190)(H,163,192)(H,164,165)(H4,122,123,137)(H4,124,125,138)(H4,126,127,139)(H4,128,129,140)(H4,130,131,141)(H4,132,133,142)(H4,134,135,143)/t62-,63-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,90+,91+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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1.5n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of JNK1 using ATF2 substrate by Lineweaver-Burk analysis


J Med Chem 54: 6206-14 (2011)


Article DOI: 10.1021/jm200479c
BindingDB Entry DOI: 10.7270/Q2668DMM
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50352629
PNG
(CHEMBL1822314)
Show SMILES CC(C)C[C@@H](NC(=O)CNC(=O)CNC(=O)CCCNC(=O)c1ccc(cc1)-c1n[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O |r,wU:73.77,118.121,48.50,138.141,160.163,4.4,96.99,63.65,178.181,64.68,wD:40.42,107.110,129.132,77.80,56.58,149.152,57.61,169.172,(-33.39,-2.84,;-32.09,-2.03,;-30.72,-2.76,;-32.13,-.49,;-30.83,.31,;-30.84,1.85,;-32.2,2.57,;-33.52,1.77,;-32.25,4.11,;-33.62,4.83,;-33.65,6.37,;-32.34,7.18,;-35.01,7.09,;-35.02,8.63,;-33.67,9.37,;-32.35,8.59,;-33.67,10.92,;-32.31,11.68,;-32.32,13.21,;-30.98,13.98,;-30.95,15.52,;-32.28,16.28,;-29.61,16.28,;-29.61,17.82,;-28.26,18.58,;-26.94,17.79,;-26.94,16.27,;-28.28,15.5,;-25.61,18.57,;-24.2,17.94,;-23.15,19.06,;-23.92,20.39,;-23.44,21.86,;-24.45,23.02,;-25.97,22.7,;-26.45,21.24,;-25.43,20.11,;-29.47,-.41,;-28.16,.39,;-29.42,-1.95,;-28.06,-2.67,;-26.76,-1.87,;-25.41,-2.6,;-24.11,-1.79,;-25.37,-4.14,;-28.03,-4.22,;-29.33,-5.03,;-26.68,-4.95,;-26.65,-6.49,;-27.94,-7.29,;-27.89,-8.81,;-29.22,-9.63,;-26.56,-9.55,;-25.29,-7.2,;-23.99,-6.39,;-25.2,-8.74,;-23.85,-9.49,;-22.54,-8.68,;-22.6,-7.15,;-21.17,-9.42,;-23.79,-11.04,;-25.11,-11.84,;-22.43,-11.75,;-22.38,-13.29,;-23.68,-14.1,;-25.05,-13.36,;-23.63,-15.62,;-21.03,-14.02,;-19.72,-13.2,;-20.97,-15.56,;-22.05,-16.65,;-21.32,-18.02,;-19.82,-17.74,;-19.61,-16.22,;-18.24,-15.51,;-18.28,-13.98,;-16.91,-16.29,;-15.59,-15.51,;-15.61,-13.96,;-14.28,-13.18,;-14.31,-11.63,;-12.99,-10.84,;-12.96,-9.3,;-14.34,-8.56,;-11.69,-8.53,;-14.25,-16.26,;-14.23,-17.8,;-12.92,-15.47,;-11.57,-16.21,;-10.26,-15.41,;-10.27,-13.87,;-8.92,-16.17,;-7.6,-15.38,;-6.24,-16.13,;-6.22,-17.66,;-4.92,-15.34,;-3.58,-16.1,;-3.56,-17.65,;-2.21,-18.4,;-2.2,-19.93,;-.86,-20.68,;-.86,-22.22,;-2.17,-23.02,;.49,-22.98,;-2.25,-15.32,;-2.29,-13.77,;-.93,-16.1,;.4,-15.32,;.38,-13.77,;1.7,-12.99,;1.68,-11.44,;3,-10.66,;2.99,-9.12,;1.65,-8.35,;4.25,-8.34,;1.75,-16.07,;1.76,-17.61,;3.06,-15.26,;4.43,-15.97,;4.43,-17.51,;5.79,-18.26,;5.81,-19.81,;7.13,-20.6,;7.18,-22.14,;5.83,-22.94,;8.49,-22.91,;5.74,-15.18,;5.73,-13.65,;7.06,-15.97,;8.38,-15.18,;8.37,-13.65,;9.68,-12.86,;9.67,-11.32,;8.28,-10.6,;10.99,-10.52,;9.73,-15.94,;9.75,-17.47,;11.04,-15.14,;12.4,-15.88,;12.42,-17.41,;13.77,-18.16,;13.78,-19.69,;15.1,-20.47,;15.16,-22.01,;13.8,-22.83,;16.47,-22.78,;13.72,-15.08,;13.7,-13.55,;15.06,-15.83,;16.38,-15.03,;16.36,-13.5,;17.68,-12.71,;17.65,-11.16,;18.97,-10.38,;18.96,-8.84,;17.62,-8.11,;20.3,-8.06,;17.72,-15.79,;17.74,-17.32,;19.05,-15.01,;20.39,-15.76,;20.42,-17.29,;21.75,-18.04,;21.78,-19.59,;23.13,-20.34,;23.14,-21.9,;21.7,-14.98,;21.7,-13.43,;23.05,-15.73,;24.36,-14.92,;24.34,-13.38,;25.66,-12.59,;25.65,-11.05,;26.98,-10.26,;26.96,-8.74,;25.7,-15.67,;25.73,-17.2,;27.03,-14.89,;28.37,-15.64,;28.38,-17.17,;29.74,-17.92,;29.75,-19.45,;31.1,-20.2,;31.12,-21.74,;29.81,-22.52,;32.46,-22.49,;29.69,-14.85,;29.67,-13.3,;31.03,-15.6,;32.35,-14.8,;33.7,-15.55,;35.02,-14.78,;33.72,-17.09,)|
Show InChI InChI=1S/C116H198N50O27/c1-60(2)52-78(150-89(176)59-145-86(173)56-144-85(172)34-20-43-136-93(177)65-37-35-64(36-38-65)92-66-22-7-8-23-67(66)164-165-92)104(188)161-80(54-83(120)170)105(189)160-79(53-61(3)4)106(190)162-90(62(5)167)108(192)163-91(63(6)168)109(193)166-51-21-33-81(166)107(191)159-69(27-14-45-138-111(124)125)95(179)148-57-87(174)146-58-88(175)149-70(28-15-46-139-112(126)127)96(180)154-73(29-16-47-140-113(128)129)100(184)156-76(32-19-50-143-116(134)135)102(186)158-77(39-40-82(119)169)103(187)157-75(31-18-49-142-115(132)133)101(185)155-74(30-17-48-141-114(130)131)99(183)153-72(25-10-12-42-118)98(182)152-71(24-9-11-41-117)97(181)151-68(26-13-44-137-110(122)123)94(178)147-55-84(121)171/h7-8,22-23,35-38,60-63,68-81,90-91,167-168H,9-21,24-34,39-59,117-118H2,1-6H3,(H2,119,169)(H2,120,170)(H2,121,171)(H,136,177)(H,144,172)(H,145,173)(H,146,174)(H,147,178)(H,148,179)(H,149,175)(H,150,176)(H,151,181)(H,152,182)(H,153,183)(H,154,180)(H,155,185)(H,156,184)(H,157,187)(H,158,186)(H,159,191)(H,160,189)(H,161,188)(H,162,190)(H,163,192)(H,164,165)(H4,122,123,137)(H4,124,125,138)(H4,126,127,139)(H4,128,129,140)(H4,130,131,141)(H4,132,133,142)(H4,134,135,143)/t62-,63-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,90+,91+/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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2n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of JNK1 using ATP by Lineweaver-Burk analysis


J Med Chem 54: 6206-14 (2011)


Article DOI: 10.1021/jm200479c
BindingDB Entry DOI: 10.7270/Q2668DMM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50330256
PNG
(5,5'-Bis(4-chlorobenzyl)-6,6',7,7''-tetrahydroxy-3...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccc(Cl)cc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccc(Cl)cc2)c1O |w:36.40,17.17,(13.56,-4.78,;14.89,-5.55,;16.23,-4.77,;17.57,-5.55,;18.9,-4.77,;18.89,-3.23,;20.24,-5.55,;21.58,-4.78,;22.91,-5.55,;22.9,-7.09,;24.23,-4.8,;25.55,-5.58,;26.9,-4.82,;28.22,-5.61,;26.91,-3.28,;28.26,-2.52,;25.58,-2.49,;25.6,-.95,;26.93,-.19,;28.26,-.98,;29.59,-.22,;29.61,1.32,;30.95,2.08,;28.27,2.1,;26.94,1.34,;24.24,-3.25,;22.91,-2.48,;22.92,-.94,;21.57,-3.24,;20.24,-2.47,;20.24,-7.09,;21.58,-7.86,;18.9,-7.86,;18.9,-9.4,;17.57,-7.1,;16.23,-7.87,;16.22,-9.4,;14.89,-10.17,;13.56,-9.4,;12.23,-10.16,;12.23,-11.7,;10.89,-12.47,;13.57,-12.48,;14.9,-11.7,;14.89,-7.1,;13.56,-7.87,)|
Show InChI InChI=1S/C36H24Cl2O8/c1-15-27(35(45)23-13-25(39)33(43)21(29(23)31(15)41)11-17-3-7-19(37)8-4-17)28-16(2)32(42)30-22(12-18-5-9-20(38)10-6-18)34(44)26(40)14-24(30)36(28)46/h3-14,39-46H,1-2H2
PDB
MMDB

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110n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50330251
PNG
(CHEMBL1269012 | N5,N5'-Bis(4-ethylphenethyl)-6,6',...)
Show SMILES CCc1ccc(CCNC(=O)c2c(O)c(O)cc3C(=O)C(=C(C)C(=O)c23)C2=C(C)C(=O)c3c(cc(O)c(O)c3C(=O)NCCc3ccc(CC)cc3)C2=O)cc1 |c:28,t:20|
Show InChI InChI=1S/C44H40N2O10/c1-5-23-7-11-25(12-8-23)15-17-45-43(55)35-33-27(19-29(47)41(35)53)39(51)31(21(3)37(33)49)32-22(4)38(50)34-28(40(32)52)20-30(48)42(54)36(34)44(56)46-18-16-26-13-9-24(6-2)10-14-26/h7-14,19-20,47-48,53-54H,5-6,15-18H2,1-4H3,(H,45,55)(H,46,56)
PDB

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140n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50330257
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-bis(2-ph...)
Show SMILES CC1=C(C(=O)c2cc(O)c(O)c(C(=O)Cc3ccccc3)c2C1=O)C1=C(C)C(=O)c2c(cc(O)c(O)c2C(=O)Cc2ccccc2)C1=O |c:27,t:1|
Show InChI InChI=1S/C38H26O10/c1-17-27(35(45)21-15-25(41)37(47)31(29(21)33(17)43)23(39)13-19-9-5-3-6-10-19)28-18(2)34(44)30-22(36(28)46)16-26(42)38(48)32(30)24(40)14-20-11-7-4-8-12-20/h3-12,15-16,41-42,47-48H,13-14H2,1-2H3
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150n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50330258
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-1,1',4,4'-tet...)
Show SMILES CC(CNC(=O)c1c(O)c(O)cc2C(=O)C(=C(C)C(=O)c12)C1=C(C)C(=O)c2c(cc(O)c(O)c2C(=O)NCC(C)c2ccccc2)C1=O)c1ccccc1 |c:23,t:15|
Show InChI InChI=1S/C42H36N2O10/c1-19(23-11-7-5-8-12-23)17-43-41(53)33-31-25(15-27(45)39(33)51)37(49)29(21(3)35(31)47)30-22(4)36(48)32-26(38(30)50)16-28(46)40(52)34(32)42(54)44-18-20(2)24-13-9-6-10-14-24/h5-16,19-20,45-46,51-52H,17-18H2,1-4H3,(H,43,53)(H,44,54)
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150n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50330250
PNG
(5,5'-Dibenzyl-6,6',7,7'-tetrahydroxy-3,3'-dimethyl...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccccc2)c1O |w:35.39,17.17,(-7.42,-40.72,;-6.09,-41.48,;-4.75,-40.7,;-3.41,-41.48,;-2.08,-40.7,;-2.09,-39.16,;-.74,-41.48,;.59,-40.71,;1.93,-41.49,;1.92,-43.03,;3.25,-40.73,;4.57,-41.51,;5.92,-40.76,;7.24,-41.54,;5.93,-39.21,;7.28,-38.45,;4.6,-38.42,;4.61,-36.88,;5.95,-36.12,;7.28,-36.91,;8.61,-36.15,;8.63,-34.61,;7.29,-33.83,;5.96,-34.6,;3.26,-39.18,;1.93,-38.41,;1.94,-36.87,;.59,-39.18,;-.74,-38.41,;-.74,-43.03,;.6,-43.8,;-2.08,-43.8,;-2.08,-45.34,;-3.41,-43.03,;-4.75,-43.8,;-4.76,-45.34,;-6.09,-46.11,;-7.42,-45.33,;-8.75,-46.1,;-8.76,-47.64,;-7.41,-48.41,;-6.08,-47.64,;-6.09,-43.03,;-7.42,-43.8,)|
Show InChI InChI=1S/C36H26O8/c1-17-27(35(43)23-15-25(37)33(41)21(29(23)31(17)39)13-19-9-5-3-6-10-19)28-18(2)32(40)30-22(14-20-11-7-4-8-12-20)34(42)26(38)16-24(30)36(28)44/h3-16,37-44H,1-2H2
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160n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50330251
PNG
(CHEMBL1269012 | N5,N5'-Bis(4-ethylphenethyl)-6,6',...)
Show SMILES CCc1ccc(CCNC(=O)c2c(O)c(O)cc3C(=O)C(=C(C)C(=O)c23)C2=C(C)C(=O)c3c(cc(O)c(O)c3C(=O)NCCc3ccc(CC)cc3)C2=O)cc1 |c:28,t:20|
Show InChI InChI=1S/C44H40N2O10/c1-5-23-7-11-25(12-8-23)15-17-45-43(55)35-33-27(19-29(47)41(35)53)39(51)31(21(3)37(33)49)32-22(4)38(50)34-28(40(32)52)20-30(48)42(54)36(34)44(56)46-18-16-26-13-9-24(6-2)10-14-26/h7-14,19-20,47-48,53-54H,5-6,15-18H2,1-4H3,(H,45,55)(H,46,56)
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160n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50330248
PNG
(6,6',7,7'-Tetrahydroxy-5,5'-diisobutyl-3,3'-dimeth...)
Show SMILES CC(C)C=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CC(C)C)c4c(O)c3=C)c(=C)c(O)c12 |w:3.2,24.24,(18.99,-45.93,;18.99,-44.39,;17.66,-43.62,;20.32,-43.62,;20.33,-42.08,;18.99,-41.31,;17.66,-42.08,;18.99,-39.76,;17.66,-39,;20.33,-38.98,;21.67,-39.76,;23,-38.98,;23,-37.44,;24.34,-39.76,;25.68,-38.99,;27.01,-39.77,;27.01,-41.31,;28.33,-39.01,;29.66,-39.79,;31.01,-39.04,;32.33,-39.82,;31.02,-37.49,;32.36,-36.73,;29.69,-36.7,;29.7,-35.16,;31.04,-34.4,;31.05,-32.86,;32.37,-35.18,;28.35,-37.46,;27.01,-36.69,;27.02,-35.15,;25.67,-37.46,;24.34,-36.69,;24.35,-41.31,;25.68,-42.08,;23,-42.08,;23,-43.62,;21.67,-41.31,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)7-15-23-17(9-19(31)27(15)35)29(37)21(13(5)25(23)33)22-14(6)26(34)24-16(8-12(3)4)28(36)20(32)10-18(24)30(22)38/h7-12,31-38H,5-6H2,1-4H3
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170n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50330250
PNG
(5,5'-Dibenzyl-6,6',7,7'-tetrahydroxy-3,3'-dimethyl...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccccc2)c1O |w:35.39,17.17,(-7.42,-40.72,;-6.09,-41.48,;-4.75,-40.7,;-3.41,-41.48,;-2.08,-40.7,;-2.09,-39.16,;-.74,-41.48,;.59,-40.71,;1.93,-41.49,;1.92,-43.03,;3.25,-40.73,;4.57,-41.51,;5.92,-40.76,;7.24,-41.54,;5.93,-39.21,;7.28,-38.45,;4.6,-38.42,;4.61,-36.88,;5.95,-36.12,;7.28,-36.91,;8.61,-36.15,;8.63,-34.61,;7.29,-33.83,;5.96,-34.6,;3.26,-39.18,;1.93,-38.41,;1.94,-36.87,;.59,-39.18,;-.74,-38.41,;-.74,-43.03,;.6,-43.8,;-2.08,-43.8,;-2.08,-45.34,;-3.41,-43.03,;-4.75,-43.8,;-4.76,-45.34,;-6.09,-46.11,;-7.42,-45.33,;-8.75,-46.1,;-8.76,-47.64,;-7.41,-48.41,;-6.08,-47.64,;-6.09,-43.03,;-7.42,-43.8,)|
Show InChI InChI=1S/C36H26O8/c1-17-27(35(43)23-15-25(37)33(41)21(29(23)31(17)39)13-19-9-5-3-6-10-19)28-18(2)32(40)30-22(14-20-11-7-4-8-12-20)34(42)26(38)16-24(30)36(28)44/h3-16,37-44H,1-2H2
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190n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50330258
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-1,1',4,4'-tet...)
Show SMILES CC(CNC(=O)c1c(O)c(O)cc2C(=O)C(=C(C)C(=O)c12)C1=C(C)C(=O)c2c(cc(O)c(O)c2C(=O)NCC(C)c2ccccc2)C1=O)c1ccccc1 |c:23,t:15|
Show InChI InChI=1S/C42H36N2O10/c1-19(23-11-7-5-8-12-23)17-43-41(53)33-31-25(15-27(45)39(33)51)37(49)29(21(3)35(31)47)30-22(4)36(48)32-26(38(30)50)16-28(46)40(52)34(32)42(54)44-18-20(2)24-13-9-6-10-14-24/h5-16,19-20,45-46,51-52H,17-18H2,1-4H3,(H,43,53)(H,44,54)
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210n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50330251
PNG
(CHEMBL1269012 | N5,N5'-Bis(4-ethylphenethyl)-6,6',...)
Show SMILES CCc1ccc(CCNC(=O)c2c(O)c(O)cc3C(=O)C(=C(C)C(=O)c23)C2=C(C)C(=O)c3c(cc(O)c(O)c3C(=O)NCCc3ccc(CC)cc3)C2=O)cc1 |c:28,t:20|
Show InChI InChI=1S/C44H40N2O10/c1-5-23-7-11-25(12-8-23)15-17-45-43(55)35-33-27(19-29(47)41(35)53)39(51)31(21(3)37(33)49)32-22(4)38(50)34-28(40(32)52)20-30(48)42(54)36(34)44(56)46-18-16-26-13-9-24(6-2)10-14-26/h7-14,19-20,47-48,53-54H,5-6,15-18H2,1-4H3,(H,45,55)(H,46,56)
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210n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50330250
PNG
(5,5'-Dibenzyl-6,6',7,7'-tetrahydroxy-3,3'-dimethyl...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccccc2)c1O |w:35.39,17.17,(-7.42,-40.72,;-6.09,-41.48,;-4.75,-40.7,;-3.41,-41.48,;-2.08,-40.7,;-2.09,-39.16,;-.74,-41.48,;.59,-40.71,;1.93,-41.49,;1.92,-43.03,;3.25,-40.73,;4.57,-41.51,;5.92,-40.76,;7.24,-41.54,;5.93,-39.21,;7.28,-38.45,;4.6,-38.42,;4.61,-36.88,;5.95,-36.12,;7.28,-36.91,;8.61,-36.15,;8.63,-34.61,;7.29,-33.83,;5.96,-34.6,;3.26,-39.18,;1.93,-38.41,;1.94,-36.87,;.59,-39.18,;-.74,-38.41,;-.74,-43.03,;.6,-43.8,;-2.08,-43.8,;-2.08,-45.34,;-3.41,-43.03,;-4.75,-43.8,;-4.76,-45.34,;-6.09,-46.11,;-7.42,-45.33,;-8.75,-46.1,;-8.76,-47.64,;-7.41,-48.41,;-6.08,-47.64,;-6.09,-43.03,;-7.42,-43.8,)|
Show InChI InChI=1S/C36H26O8/c1-17-27(35(43)23-15-25(37)33(41)21(29(23)31(17)39)13-19-9-5-3-6-10-19)28-18(2)32(40)30-22(14-20-11-7-4-8-12-20)34(42)26(38)16-24(30)36(28)44/h3-16,37-44H,1-2H2
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230n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50330257
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-bis(2-ph...)
Show SMILES CC1=C(C(=O)c2cc(O)c(O)c(C(=O)Cc3ccccc3)c2C1=O)C1=C(C)C(=O)c2c(cc(O)c(O)c2C(=O)Cc2ccccc2)C1=O |c:27,t:1|
Show InChI InChI=1S/C38H26O10/c1-17-27(35(45)21-15-25(41)37(47)31(29(21)33(17)43)23(39)13-19-9-5-3-6-10-19)28-18(2)34(44)30-22(36(28)46)16-26(42)38(48)32(30)24(40)14-20-11-7-4-8-12-20/h3-12,15-16,41-42,47-48H,13-14H2,1-2H3
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230n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50330256
PNG
(5,5'-Bis(4-chlorobenzyl)-6,6',7,7''-tetrahydroxy-3...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccc(Cl)cc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccc(Cl)cc2)c1O |w:36.40,17.17,(13.56,-4.78,;14.89,-5.55,;16.23,-4.77,;17.57,-5.55,;18.9,-4.77,;18.89,-3.23,;20.24,-5.55,;21.58,-4.78,;22.91,-5.55,;22.9,-7.09,;24.23,-4.8,;25.55,-5.58,;26.9,-4.82,;28.22,-5.61,;26.91,-3.28,;28.26,-2.52,;25.58,-2.49,;25.6,-.95,;26.93,-.19,;28.26,-.98,;29.59,-.22,;29.61,1.32,;30.95,2.08,;28.27,2.1,;26.94,1.34,;24.24,-3.25,;22.91,-2.48,;22.92,-.94,;21.57,-3.24,;20.24,-2.47,;20.24,-7.09,;21.58,-7.86,;18.9,-7.86,;18.9,-9.4,;17.57,-7.1,;16.23,-7.87,;16.22,-9.4,;14.89,-10.17,;13.56,-9.4,;12.23,-10.16,;12.23,-11.7,;10.89,-12.47,;13.57,-12.48,;14.9,-11.7,;14.89,-7.1,;13.56,-7.87,)|
Show InChI InChI=1S/C36H24Cl2O8/c1-15-27(35(45)23-13-25(39)33(43)21(29(23)31(15)41)11-17-3-7-19(37)8-4-17)28-16(2)32(42)30-22(12-18-5-9-20(38)10-6-18)34(44)26(40)14-24(30)36(28)46/h3-14,39-46H,1-2H2
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230n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50330257
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-bis(2-ph...)
Show SMILES CC1=C(C(=O)c2cc(O)c(O)c(C(=O)Cc3ccccc3)c2C1=O)C1=C(C)C(=O)c2c(cc(O)c(O)c2C(=O)Cc2ccccc2)C1=O |c:27,t:1|
Show InChI InChI=1S/C38H26O10/c1-17-27(35(45)21-15-25(41)37(47)31(29(21)33(17)43)23(39)13-19-9-5-3-6-10-19)28-18(2)34(44)30-22(36(28)46)16-26(42)38(48)32(30)24(40)14-20-11-7-4-8-12-20/h3-12,15-16,41-42,47-48H,13-14H2,1-2H3
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240n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50330247
PNG
(6,6',7,7'-Tetrahydroxy-5,5'-diisopropyl-3,3'-dimet...)
Show SMILES CC(C)=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=C(C)C)c4c(O)c3=C)c(=C)c(O)c12 |(3.81,-6.1,;2.48,-6.86,;1.15,-6.08,;2.46,-8.4,;3.8,-9.19,;5.14,-8.43,;3.78,-10.73,;5.1,-11.52,;2.43,-11.49,;1.11,-10.71,;-.21,-11.46,;-.21,-13,;-1.54,-10.69,;-2.88,-11.46,;-4.22,-10.68,;-4.22,-9.14,;-5.55,-11.46,;-6.89,-10.68,;-8.22,-11.46,;-9.55,-10.69,;-8.22,-13.01,;-9.55,-13.78,;-6.89,-13.78,;-6.89,-15.31,;-8.22,-16.08,;-5.56,-16.08,;-5.55,-13.01,;-4.21,-13.77,;-4.21,-15.31,;-2.87,-13,;-1.54,-13.77,;-1.55,-9.16,;-2.88,-8.39,;-.21,-8.39,;-.2,-6.85,;1.13,-9.16,)|
Show InChI InChI=1S/C28H26O8/c1-9(2)17-21-13(7-15(29)27(17)35)25(33)19(11(5)23(21)31)20-12(6)24(32)22-14(26(20)34)8-16(30)28(36)18(22)10(3)4/h7-8,29-36H,5-6H2,1-4H3
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250n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50330256
PNG
(5,5'-Bis(4-chlorobenzyl)-6,6',7,7''-tetrahydroxy-3...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccc(Cl)cc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccc(Cl)cc2)c1O |w:36.40,17.17,(13.56,-4.78,;14.89,-5.55,;16.23,-4.77,;17.57,-5.55,;18.9,-4.77,;18.89,-3.23,;20.24,-5.55,;21.58,-4.78,;22.91,-5.55,;22.9,-7.09,;24.23,-4.8,;25.55,-5.58,;26.9,-4.82,;28.22,-5.61,;26.91,-3.28,;28.26,-2.52,;25.58,-2.49,;25.6,-.95,;26.93,-.19,;28.26,-.98,;29.59,-.22,;29.61,1.32,;30.95,2.08,;28.27,2.1,;26.94,1.34,;24.24,-3.25,;22.91,-2.48,;22.92,-.94,;21.57,-3.24,;20.24,-2.47,;20.24,-7.09,;21.58,-7.86,;18.9,-7.86,;18.9,-9.4,;17.57,-7.1,;16.23,-7.87,;16.22,-9.4,;14.89,-10.17,;13.56,-9.4,;12.23,-10.16,;12.23,-11.7,;10.89,-12.47,;13.57,-12.48,;14.9,-11.7,;14.89,-7.1,;13.56,-7.87,)|
Show InChI InChI=1S/C36H24Cl2O8/c1-15-27(35(45)23-13-25(39)33(43)21(29(23)31(15)41)11-17-3-7-19(37)8-4-17)28-16(2)32(42)30-22(12-18-5-9-20(38)10-6-18)34(44)26(40)14-24(30)36(28)46/h3-14,39-46H,1-2H2
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270n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50330248
PNG
(6,6',7,7'-Tetrahydroxy-5,5'-diisobutyl-3,3'-dimeth...)
Show SMILES CC(C)C=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CC(C)C)c4c(O)c3=C)c(=C)c(O)c12 |w:3.2,24.24,(18.99,-45.93,;18.99,-44.39,;17.66,-43.62,;20.32,-43.62,;20.33,-42.08,;18.99,-41.31,;17.66,-42.08,;18.99,-39.76,;17.66,-39,;20.33,-38.98,;21.67,-39.76,;23,-38.98,;23,-37.44,;24.34,-39.76,;25.68,-38.99,;27.01,-39.77,;27.01,-41.31,;28.33,-39.01,;29.66,-39.79,;31.01,-39.04,;32.33,-39.82,;31.02,-37.49,;32.36,-36.73,;29.69,-36.7,;29.7,-35.16,;31.04,-34.4,;31.05,-32.86,;32.37,-35.18,;28.35,-37.46,;27.01,-36.69,;27.02,-35.15,;25.67,-37.46,;24.34,-36.69,;24.35,-41.31,;25.68,-42.08,;23,-42.08,;23,-43.62,;21.67,-41.31,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)7-15-23-17(9-19(31)27(15)35)29(37)21(13(5)25(23)33)22-14(6)26(34)24-16(8-12(3)4)28(36)20(32)10-18(24)30(22)38/h7-12,31-38H,5-6H2,1-4H3
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310n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50330258
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-1,1',4,4'-tet...)
Show SMILES CC(CNC(=O)c1c(O)c(O)cc2C(=O)C(=C(C)C(=O)c12)C1=C(C)C(=O)c2c(cc(O)c(O)c2C(=O)NCC(C)c2ccccc2)C1=O)c1ccccc1 |c:23,t:15|
Show InChI InChI=1S/C42H36N2O10/c1-19(23-11-7-5-8-12-23)17-43-41(53)33-31-25(15-27(45)39(33)51)37(49)29(21(3)35(31)47)30-22(4)36(48)32-26(38(30)50)16-28(46)40(52)34(32)42(54)44-18-20(2)24-13-9-6-10-14-24/h5-16,19-20,45-46,51-52H,17-18H2,1-4H3,(H,43,53)(H,44,54)
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310n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50330248
PNG
(6,6',7,7'-Tetrahydroxy-5,5'-diisobutyl-3,3'-dimeth...)
Show SMILES CC(C)C=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CC(C)C)c4c(O)c3=C)c(=C)c(O)c12 |w:3.2,24.24,(18.99,-45.93,;18.99,-44.39,;17.66,-43.62,;20.32,-43.62,;20.33,-42.08,;18.99,-41.31,;17.66,-42.08,;18.99,-39.76,;17.66,-39,;20.33,-38.98,;21.67,-39.76,;23,-38.98,;23,-37.44,;24.34,-39.76,;25.68,-38.99,;27.01,-39.77,;27.01,-41.31,;28.33,-39.01,;29.66,-39.79,;31.01,-39.04,;32.33,-39.82,;31.02,-37.49,;32.36,-36.73,;29.69,-36.7,;29.7,-35.16,;31.04,-34.4,;31.05,-32.86,;32.37,-35.18,;28.35,-37.46,;27.01,-36.69,;27.02,-35.15,;25.67,-37.46,;24.34,-36.69,;24.35,-41.31,;25.68,-42.08,;23,-42.08,;23,-43.62,;21.67,-41.31,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)7-15-23-17(9-19(31)27(15)35)29(37)21(13(5)25(23)33)22-14(6)26(34)24-16(8-12(3)4)28(36)20(32)10-18(24)30(22)38/h7-12,31-38H,5-6H2,1-4H3
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370n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50330247
PNG
(6,6',7,7'-Tetrahydroxy-5,5'-diisopropyl-3,3'-dimet...)
Show SMILES CC(C)=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=C(C)C)c4c(O)c3=C)c(=C)c(O)c12 |(3.81,-6.1,;2.48,-6.86,;1.15,-6.08,;2.46,-8.4,;3.8,-9.19,;5.14,-8.43,;3.78,-10.73,;5.1,-11.52,;2.43,-11.49,;1.11,-10.71,;-.21,-11.46,;-.21,-13,;-1.54,-10.69,;-2.88,-11.46,;-4.22,-10.68,;-4.22,-9.14,;-5.55,-11.46,;-6.89,-10.68,;-8.22,-11.46,;-9.55,-10.69,;-8.22,-13.01,;-9.55,-13.78,;-6.89,-13.78,;-6.89,-15.31,;-8.22,-16.08,;-5.56,-16.08,;-5.55,-13.01,;-4.21,-13.77,;-4.21,-15.31,;-2.87,-13,;-1.54,-13.77,;-1.55,-9.16,;-2.88,-8.39,;-.21,-8.39,;-.2,-6.85,;1.13,-9.16,)|
Show InChI InChI=1S/C28H26O8/c1-9(2)17-21-13(7-15(29)27(17)35)25(33)19(11(5)23(21)31)20-12(6)24(32)22-14(26(20)34)8-16(30)28(36)18(22)10(3)4/h7-8,29-36H,5-6H2,1-4H3
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420n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50330247
PNG
(6,6',7,7'-Tetrahydroxy-5,5'-diisopropyl-3,3'-dimet...)
Show SMILES CC(C)=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=C(C)C)c4c(O)c3=C)c(=C)c(O)c12 |(3.81,-6.1,;2.48,-6.86,;1.15,-6.08,;2.46,-8.4,;3.8,-9.19,;5.14,-8.43,;3.78,-10.73,;5.1,-11.52,;2.43,-11.49,;1.11,-10.71,;-.21,-11.46,;-.21,-13,;-1.54,-10.69,;-2.88,-11.46,;-4.22,-10.68,;-4.22,-9.14,;-5.55,-11.46,;-6.89,-10.68,;-8.22,-11.46,;-9.55,-10.69,;-8.22,-13.01,;-9.55,-13.78,;-6.89,-13.78,;-6.89,-15.31,;-8.22,-16.08,;-5.56,-16.08,;-5.55,-13.01,;-4.21,-13.77,;-4.21,-15.31,;-2.87,-13,;-1.54,-13.77,;-1.55,-9.16,;-2.88,-8.39,;-.21,-8.39,;-.2,-6.85,;1.13,-9.16,)|
Show InChI InChI=1S/C28H26O8/c1-9(2)17-21-13(7-15(29)27(17)35)25(33)19(11(5)23(21)31)20-12(6)24(32)22-14(26(20)34)8-16(30)28(36)18(22)10(3)4/h7-8,29-36H,5-6H2,1-4H3
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430n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM50330250
PNG
(5,5'-Dibenzyl-6,6',7,7'-tetrahydroxy-3,3'-dimethyl...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccccc2)c1O |w:35.39,17.17,(-7.42,-40.72,;-6.09,-41.48,;-4.75,-40.7,;-3.41,-41.48,;-2.08,-40.7,;-2.09,-39.16,;-.74,-41.48,;.59,-40.71,;1.93,-41.49,;1.92,-43.03,;3.25,-40.73,;4.57,-41.51,;5.92,-40.76,;7.24,-41.54,;5.93,-39.21,;7.28,-38.45,;4.6,-38.42,;4.61,-36.88,;5.95,-36.12,;7.28,-36.91,;8.61,-36.15,;8.63,-34.61,;7.29,-33.83,;5.96,-34.6,;3.26,-39.18,;1.93,-38.41,;1.94,-36.87,;.59,-39.18,;-.74,-38.41,;-.74,-43.03,;.6,-43.8,;-2.08,-43.8,;-2.08,-45.34,;-3.41,-43.03,;-4.75,-43.8,;-4.76,-45.34,;-6.09,-46.11,;-7.42,-45.33,;-8.75,-46.1,;-8.76,-47.64,;-7.41,-48.41,;-6.08,-47.64,;-6.09,-43.03,;-7.42,-43.8,)|
Show InChI InChI=1S/C36H26O8/c1-17-27(35(43)23-15-25(37)33(41)21(29(23)31(17)39)13-19-9-5-3-6-10-19)28-18(2)32(40)30-22(14-20-11-7-4-8-12-20)34(42)26(38)16-24(30)36(28)44/h3-16,37-44H,1-2H2
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430n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50330255
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-bis(3-ph...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CCCc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=CCCc2ccccc2)c1O |w:37.41,17.17,(4.3,-20.93,;5.64,-21.7,;6.97,-20.92,;8.31,-21.7,;9.65,-20.92,;9.64,-19.38,;10.99,-21.69,;12.32,-20.93,;13.66,-21.7,;13.65,-23.24,;14.98,-20.94,;16.3,-21.72,;17.65,-20.97,;18.98,-21.75,;17.67,-19.42,;19.01,-18.67,;16.33,-18.63,;16.35,-17.09,;17.69,-16.33,;17.7,-14.79,;19.04,-14.04,;20.36,-14.82,;21.7,-14.07,;21.71,-12.52,;20.38,-11.74,;19.04,-12.51,;14.99,-19.4,;13.66,-18.62,;13.67,-17.08,;12.32,-19.39,;10.99,-18.62,;10.99,-23.24,;12.33,-24.01,;9.65,-24.01,;9.65,-25.55,;8.32,-23.24,;6.97,-24.01,;6.97,-25.55,;5.63,-26.32,;5.63,-27.86,;4.3,-28.63,;2.97,-27.85,;1.63,-28.62,;1.63,-30.16,;2.97,-30.93,;4.3,-30.16,;5.64,-23.24,;4.3,-24.01,)|
Show InChI InChI=1S/C40H34O8/c1-21-31(39(47)27-19-29(41)37(45)25(33(27)35(21)43)17-9-15-23-11-5-3-6-12-23)32-22(2)36(44)34-26(18-10-16-24-13-7-4-8-14-24)38(46)30(42)20-28(34)40(32)48/h3-8,11-14,17-20,41-48H,1-2,9-10,15-16H2
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450n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM50330257
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-bis(2-ph...)
Show SMILES CC1=C(C(=O)c2cc(O)c(O)c(C(=O)Cc3ccccc3)c2C1=O)C1=C(C)C(=O)c2c(cc(O)c(O)c2C(=O)Cc2ccccc2)C1=O |c:27,t:1|
Show InChI InChI=1S/C38H26O10/c1-17-27(35(45)21-15-25(41)37(47)31(29(21)33(17)43)23(39)13-19-9-5-3-6-10-19)28-18(2)34(44)30-22(36(28)46)16-26(42)38(48)32(30)24(40)14-20-11-7-4-8-12-20/h3-12,15-16,41-42,47-48H,13-14H2,1-2H3
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460n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM50330258
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-1,1',4,4'-tet...)
Show SMILES CC(CNC(=O)c1c(O)c(O)cc2C(=O)C(=C(C)C(=O)c12)C1=C(C)C(=O)c2c(cc(O)c(O)c2C(=O)NCC(C)c2ccccc2)C1=O)c1ccccc1 |c:23,t:15|
Show InChI InChI=1S/C42H36N2O10/c1-19(23-11-7-5-8-12-23)17-43-41(53)33-31-25(15-27(45)39(33)51)37(49)29(21(3)35(31)47)30-22(4)36(48)32-26(38(30)50)16-28(46)40(52)34(32)42(54)44-18-20(2)24-13-9-6-10-14-24/h5-16,19-20,45-46,51-52H,17-18H2,1-4H3,(H,43,53)(H,44,54)
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470n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM50330256
PNG
(5,5'-Bis(4-chlorobenzyl)-6,6',7,7''-tetrahydroxy-3...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccc(Cl)cc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccc(Cl)cc2)c1O |w:36.40,17.17,(13.56,-4.78,;14.89,-5.55,;16.23,-4.77,;17.57,-5.55,;18.9,-4.77,;18.89,-3.23,;20.24,-5.55,;21.58,-4.78,;22.91,-5.55,;22.9,-7.09,;24.23,-4.8,;25.55,-5.58,;26.9,-4.82,;28.22,-5.61,;26.91,-3.28,;28.26,-2.52,;25.58,-2.49,;25.6,-.95,;26.93,-.19,;28.26,-.98,;29.59,-.22,;29.61,1.32,;30.95,2.08,;28.27,2.1,;26.94,1.34,;24.24,-3.25,;22.91,-2.48,;22.92,-.94,;21.57,-3.24,;20.24,-2.47,;20.24,-7.09,;21.58,-7.86,;18.9,-7.86,;18.9,-9.4,;17.57,-7.1,;16.23,-7.87,;16.22,-9.4,;14.89,-10.17,;13.56,-9.4,;12.23,-10.16,;12.23,-11.7,;10.89,-12.47,;13.57,-12.48,;14.9,-11.7,;14.89,-7.1,;13.56,-7.87,)|
Show InChI InChI=1S/C36H24Cl2O8/c1-15-27(35(45)23-13-25(39)33(43)21(29(23)31(15)41)11-17-3-7-19(37)8-4-17)28-16(2)32(42)30-22(12-18-5-9-20(38)10-6-18)34(44)26(40)14-24(30)36(28)46/h3-14,39-46H,1-2H2
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470n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50330254
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-diphenet...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CCc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=CCc2ccccc2)c1O |w:36.40,17.17,(22.56,-1.64,;23.9,-2.4,;25.23,-1.62,;26.57,-2.4,;27.9,-1.62,;27.9,-.08,;29.25,-2.4,;30.58,-1.63,;31.91,-2.41,;31.91,-3.95,;33.23,-1.65,;34.56,-2.43,;35.91,-1.68,;37.23,-2.46,;35.92,-.13,;37.26,.63,;34.59,.66,;34.6,2.2,;35.94,2.96,;35.95,4.5,;37.3,5.25,;37.31,6.79,;35.98,7.57,;34.64,6.81,;34.63,5.27,;33.25,-.1,;31.92,.67,;31.92,2.21,;30.58,-.1,;29.24,.67,;29.25,-3.95,;30.58,-4.72,;27.91,-4.72,;27.91,-6.26,;26.57,-3.95,;25.23,-4.72,;25.23,-6.26,;23.89,-7.03,;23.89,-8.57,;22.55,-9.33,;22.55,-10.87,;23.88,-11.64,;25.22,-10.86,;25.22,-9.33,;23.9,-3.95,;22.56,-4.72,)|
Show InChI InChI=1S/C38H30O8/c1-19-29(37(45)25-17-27(39)35(43)23(31(25)33(19)41)15-13-21-9-5-3-6-10-21)30-20(2)34(42)32-24(16-14-22-11-7-4-8-12-22)36(44)28(40)18-26(32)38(30)46/h3-12,15-18,39-46H,1-2,13-14H2
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870n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM50330251
PNG
(CHEMBL1269012 | N5,N5'-Bis(4-ethylphenethyl)-6,6',...)
Show SMILES CCc1ccc(CCNC(=O)c2c(O)c(O)cc3C(=O)C(=C(C)C(=O)c23)C2=C(C)C(=O)c3c(cc(O)c(O)c3C(=O)NCCc3ccc(CC)cc3)C2=O)cc1 |c:28,t:20|
Show InChI InChI=1S/C44H40N2O10/c1-5-23-7-11-25(12-8-23)15-17-45-43(55)35-33-27(19-29(47)41(35)53)39(51)31(21(3)37(33)49)32-22(4)38(50)34-28(40(32)52)20-30(48)42(54)36(34)44(56)46-18-16-26-13-9-24(6-2)10-14-26/h7-14,19-20,47-48,53-54H,5-6,15-18H2,1-4H3,(H,45,55)(H,46,56)
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870n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM50330248
PNG
(6,6',7,7'-Tetrahydroxy-5,5'-diisobutyl-3,3'-dimeth...)
Show SMILES CC(C)C=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CC(C)C)c4c(O)c3=C)c(=C)c(O)c12 |w:3.2,24.24,(18.99,-45.93,;18.99,-44.39,;17.66,-43.62,;20.32,-43.62,;20.33,-42.08,;18.99,-41.31,;17.66,-42.08,;18.99,-39.76,;17.66,-39,;20.33,-38.98,;21.67,-39.76,;23,-38.98,;23,-37.44,;24.34,-39.76,;25.68,-38.99,;27.01,-39.77,;27.01,-41.31,;28.33,-39.01,;29.66,-39.79,;31.01,-39.04,;32.33,-39.82,;31.02,-37.49,;32.36,-36.73,;29.69,-36.7,;29.7,-35.16,;31.04,-34.4,;31.05,-32.86,;32.37,-35.18,;28.35,-37.46,;27.01,-36.69,;27.02,-35.15,;25.67,-37.46,;24.34,-36.69,;24.35,-41.31,;25.68,-42.08,;23,-42.08,;23,-43.62,;21.67,-41.31,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)7-15-23-17(9-19(31)27(15)35)29(37)21(13(5)25(23)33)22-14(6)26(34)24-16(8-12(3)4)28(36)20(32)10-18(24)30(22)38/h7-12,31-38H,5-6H2,1-4H3
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930n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50330255
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-bis(3-ph...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CCCc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=CCCc2ccccc2)c1O |w:37.41,17.17,(4.3,-20.93,;5.64,-21.7,;6.97,-20.92,;8.31,-21.7,;9.65,-20.92,;9.64,-19.38,;10.99,-21.69,;12.32,-20.93,;13.66,-21.7,;13.65,-23.24,;14.98,-20.94,;16.3,-21.72,;17.65,-20.97,;18.98,-21.75,;17.67,-19.42,;19.01,-18.67,;16.33,-18.63,;16.35,-17.09,;17.69,-16.33,;17.7,-14.79,;19.04,-14.04,;20.36,-14.82,;21.7,-14.07,;21.71,-12.52,;20.38,-11.74,;19.04,-12.51,;14.99,-19.4,;13.66,-18.62,;13.67,-17.08,;12.32,-19.39,;10.99,-18.62,;10.99,-23.24,;12.33,-24.01,;9.65,-24.01,;9.65,-25.55,;8.32,-23.24,;6.97,-24.01,;6.97,-25.55,;5.63,-26.32,;5.63,-27.86,;4.3,-28.63,;2.97,-27.85,;1.63,-28.62,;1.63,-30.16,;2.97,-30.93,;4.3,-30.16,;5.64,-23.24,;4.3,-24.01,)|
Show InChI InChI=1S/C40H34O8/c1-21-31(39(47)27-19-29(41)37(45)25(33(27)35(21)43)17-9-15-23-11-5-3-6-12-23)32-22(2)36(44)34-26(18-10-16-24-13-7-4-8-14-24)38(46)30(42)20-28(34)40(32)48/h3-8,11-14,17-20,41-48H,1-2,9-10,15-16H2
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960n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50330254
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-diphenet...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CCc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=CCc2ccccc2)c1O |w:36.40,17.17,(22.56,-1.64,;23.9,-2.4,;25.23,-1.62,;26.57,-2.4,;27.9,-1.62,;27.9,-.08,;29.25,-2.4,;30.58,-1.63,;31.91,-2.41,;31.91,-3.95,;33.23,-1.65,;34.56,-2.43,;35.91,-1.68,;37.23,-2.46,;35.92,-.13,;37.26,.63,;34.59,.66,;34.6,2.2,;35.94,2.96,;35.95,4.5,;37.3,5.25,;37.31,6.79,;35.98,7.57,;34.64,6.81,;34.63,5.27,;33.25,-.1,;31.92,.67,;31.92,2.21,;30.58,-.1,;29.24,.67,;29.25,-3.95,;30.58,-4.72,;27.91,-4.72,;27.91,-6.26,;26.57,-3.95,;25.23,-4.72,;25.23,-6.26,;23.89,-7.03,;23.89,-8.57,;22.55,-9.33,;22.55,-10.87,;23.88,-11.64,;25.22,-10.86,;25.22,-9.33,;23.9,-3.95,;22.56,-4.72,)|
Show InChI InChI=1S/C38H30O8/c1-19-29(37(45)25-17-27(39)35(43)23(31(25)33(19)41)15-13-21-9-5-3-6-10-21)30-20(2)34(42)32-24(16-14-22-11-7-4-8-12-22)36(44)28(40)18-26(32)38(30)46/h3-12,15-18,39-46H,1-2,13-14H2
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1.20E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50330249
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-bis(4-me...)
Show SMILES Cc1ccc(CC=c2c(O)c(O)cc3c(O)c(-c4c(O)c5cc(O)c(O)c(=CCc6ccc(C)cc6)c5c(O)c4=C)c(=C)c(O)c23)cc1 |w:27.27,6.5,(2.55,-7.81,;2.53,-9.35,;3.86,-10.13,;3.85,-11.67,;2.51,-12.42,;2.49,-13.96,;1.15,-14.72,;1.14,-16.26,;2.47,-17.05,;3.81,-16.3,;2.46,-18.6,;3.78,-19.38,;1.11,-19.35,;-.21,-18.57,;-1.54,-19.33,;-1.54,-20.87,;-2.87,-18.56,;-4.2,-19.32,;-5.55,-18.54,;-5.55,-17.01,;-6.88,-19.33,;-8.22,-18.55,;-9.56,-19.33,;-10.89,-18.56,;-9.56,-20.87,;-10.89,-21.64,;-8.22,-21.64,;-8.22,-23.18,;-9.56,-23.95,;-9.56,-25.49,;-10.9,-26.25,;-10.9,-27.79,;-9.57,-28.56,;-9.57,-30.1,;-8.23,-27.79,;-8.23,-26.25,;-6.88,-20.87,;-5.54,-21.64,;-5.54,-23.18,;-4.2,-20.87,;-2.87,-21.64,;-2.87,-17.02,;-4.21,-16.25,;-1.53,-16.25,;-1.53,-14.71,;-.2,-17.03,;1.18,-11.65,;1.19,-10.11,)|
Show InChI InChI=1S/C40H34O8/c1-19-5-9-23(10-6-19)13-15-25-33-27(17-29(41)37(25)45)39(47)31(21(3)35(33)43)32-22(4)36(44)34-26(16-14-24-11-7-20(2)8-12-24)38(46)30(42)18-28(34)40(32)48/h5-12,15-18,41-48H,3-4,13-14H2,1-2H3
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1.37E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50330255
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-bis(3-ph...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CCCc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=CCCc2ccccc2)c1O |w:37.41,17.17,(4.3,-20.93,;5.64,-21.7,;6.97,-20.92,;8.31,-21.7,;9.65,-20.92,;9.64,-19.38,;10.99,-21.69,;12.32,-20.93,;13.66,-21.7,;13.65,-23.24,;14.98,-20.94,;16.3,-21.72,;17.65,-20.97,;18.98,-21.75,;17.67,-19.42,;19.01,-18.67,;16.33,-18.63,;16.35,-17.09,;17.69,-16.33,;17.7,-14.79,;19.04,-14.04,;20.36,-14.82,;21.7,-14.07,;21.71,-12.52,;20.38,-11.74,;19.04,-12.51,;14.99,-19.4,;13.66,-18.62,;13.67,-17.08,;12.32,-19.39,;10.99,-18.62,;10.99,-23.24,;12.33,-24.01,;9.65,-24.01,;9.65,-25.55,;8.32,-23.24,;6.97,-24.01,;6.97,-25.55,;5.63,-26.32,;5.63,-27.86,;4.3,-28.63,;2.97,-27.85,;1.63,-28.62,;1.63,-30.16,;2.97,-30.93,;4.3,-30.16,;5.64,-23.24,;4.3,-24.01,)|
Show InChI InChI=1S/C40H34O8/c1-21-31(39(47)27-19-29(41)37(45)25(33(27)35(21)43)17-9-15-23-11-5-3-6-12-23)32-22(2)36(44)34-26(18-10-16-24-13-7-4-8-14-24)38(46)30(42)20-28(34)40(32)48/h3-8,11-14,17-20,41-48H,1-2,9-10,15-16H2
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1.45E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM50330247
PNG
(6,6',7,7'-Tetrahydroxy-5,5'-diisopropyl-3,3'-dimet...)
Show SMILES CC(C)=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=C(C)C)c4c(O)c3=C)c(=C)c(O)c12 |(3.81,-6.1,;2.48,-6.86,;1.15,-6.08,;2.46,-8.4,;3.8,-9.19,;5.14,-8.43,;3.78,-10.73,;5.1,-11.52,;2.43,-11.49,;1.11,-10.71,;-.21,-11.46,;-.21,-13,;-1.54,-10.69,;-2.88,-11.46,;-4.22,-10.68,;-4.22,-9.14,;-5.55,-11.46,;-6.89,-10.68,;-8.22,-11.46,;-9.55,-10.69,;-8.22,-13.01,;-9.55,-13.78,;-6.89,-13.78,;-6.89,-15.31,;-8.22,-16.08,;-5.56,-16.08,;-5.55,-13.01,;-4.21,-13.77,;-4.21,-15.31,;-2.87,-13,;-1.54,-13.77,;-1.55,-9.16,;-2.88,-8.39,;-.21,-8.39,;-.2,-6.85,;1.13,-9.16,)|
Show InChI InChI=1S/C28H26O8/c1-9(2)17-21-13(7-15(29)27(17)35)25(33)19(11(5)23(21)31)20-12(6)24(32)22-14(26(20)34)8-16(30)28(36)18(22)10(3)4/h7-8,29-36H,5-6H2,1-4H3
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1.47E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50330252
PNG
(5,5'-Bis(cyclopentylmethyl)-6,6',7,7'-tetrahydroxy...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CC5CCCC5)c4c(O)c3=C)c(=C)c(O)c2c(=CC2CCCC2)c1O |w:34.38,17.17,(-10.24,1.31,;-8.91,.55,;-7.57,1.33,;-6.23,.55,;-4.9,1.33,;-4.9,2.87,;-3.55,.55,;-2.22,1.32,;-.89,.54,;-.89,-1,;.44,1.3,;1.76,.52,;3.11,1.27,;4.43,.49,;3.12,2.82,;4.47,3.58,;1.79,3.61,;1.8,5.15,;3.14,5.91,;4.38,5,;5.63,5.9,;5.16,7.36,;3.62,7.37,;.45,2.85,;-.88,3.62,;-.88,5.16,;-2.22,2.85,;-3.56,3.62,;-3.55,-1,;-2.22,-1.77,;-4.89,-1.77,;-4.89,-3.31,;-6.23,-1,;-7.57,-1.77,;-7.57,-3.31,;-8.91,-4.08,;-10.18,-3.19,;-11.41,-4.12,;-10.91,-5.57,;-9.37,-5.55,;-8.91,-1,;-10.24,-1.77,)|
Show InChI InChI=1S/C34H34O8/c1-15-25(33(41)21-13-23(35)31(39)19(27(21)29(15)37)11-17-7-3-4-8-17)26-16(2)30(38)28-20(12-18-9-5-6-10-18)32(40)24(36)14-22(28)34(26)42/h11-14,17-18,35-42H,1-10H2
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1.53E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50330254
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-diphenet...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CCc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=CCc2ccccc2)c1O |w:36.40,17.17,(22.56,-1.64,;23.9,-2.4,;25.23,-1.62,;26.57,-2.4,;27.9,-1.62,;27.9,-.08,;29.25,-2.4,;30.58,-1.63,;31.91,-2.41,;31.91,-3.95,;33.23,-1.65,;34.56,-2.43,;35.91,-1.68,;37.23,-2.46,;35.92,-.13,;37.26,.63,;34.59,.66,;34.6,2.2,;35.94,2.96,;35.95,4.5,;37.3,5.25,;37.31,6.79,;35.98,7.57,;34.64,6.81,;34.63,5.27,;33.25,-.1,;31.92,.67,;31.92,2.21,;30.58,-.1,;29.24,.67,;29.25,-3.95,;30.58,-4.72,;27.91,-4.72,;27.91,-6.26,;26.57,-3.95,;25.23,-4.72,;25.23,-6.26,;23.89,-7.03,;23.89,-8.57,;22.55,-9.33,;22.55,-10.87,;23.88,-11.64,;25.22,-10.86,;25.22,-9.33,;23.9,-3.95,;22.56,-4.72,)|
Show InChI InChI=1S/C38H30O8/c1-19-29(37(45)25-17-27(39)35(43)23(31(25)33(19)41)15-13-21-9-5-3-6-10-21)30-20(2)34(42)32-24(16-14-22-11-7-4-8-12-22)36(44)28(40)18-26(32)38(30)46/h3-12,15-18,39-46H,1-2,13-14H2
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1.73E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50330252
PNG
(5,5'-Bis(cyclopentylmethyl)-6,6',7,7'-tetrahydroxy...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CC5CCCC5)c4c(O)c3=C)c(=C)c(O)c2c(=CC2CCCC2)c1O |w:34.38,17.17,(-10.24,1.31,;-8.91,.55,;-7.57,1.33,;-6.23,.55,;-4.9,1.33,;-4.9,2.87,;-3.55,.55,;-2.22,1.32,;-.89,.54,;-.89,-1,;.44,1.3,;1.76,.52,;3.11,1.27,;4.43,.49,;3.12,2.82,;4.47,3.58,;1.79,3.61,;1.8,5.15,;3.14,5.91,;4.38,5,;5.63,5.9,;5.16,7.36,;3.62,7.37,;.45,2.85,;-.88,3.62,;-.88,5.16,;-2.22,2.85,;-3.56,3.62,;-3.55,-1,;-2.22,-1.77,;-4.89,-1.77,;-4.89,-3.31,;-6.23,-1,;-7.57,-1.77,;-7.57,-3.31,;-8.91,-4.08,;-10.18,-3.19,;-11.41,-4.12,;-10.91,-5.57,;-9.37,-5.55,;-8.91,-1,;-10.24,-1.77,)|
Show InChI InChI=1S/C34H34O8/c1-15-25(33(41)21-13-23(35)31(39)19(27(21)29(15)37)11-17-7-3-4-8-17)26-16(2)30(38)28-20(12-18-9-5-6-10-18)32(40)24(36)14-22(28)34(26)42/h11-14,17-18,35-42H,1-10H2
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2.00E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50330249
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-bis(4-me...)
Show SMILES Cc1ccc(CC=c2c(O)c(O)cc3c(O)c(-c4c(O)c5cc(O)c(O)c(=CCc6ccc(C)cc6)c5c(O)c4=C)c(=C)c(O)c23)cc1 |w:27.27,6.5,(2.55,-7.81,;2.53,-9.35,;3.86,-10.13,;3.85,-11.67,;2.51,-12.42,;2.49,-13.96,;1.15,-14.72,;1.14,-16.26,;2.47,-17.05,;3.81,-16.3,;2.46,-18.6,;3.78,-19.38,;1.11,-19.35,;-.21,-18.57,;-1.54,-19.33,;-1.54,-20.87,;-2.87,-18.56,;-4.2,-19.32,;-5.55,-18.54,;-5.55,-17.01,;-6.88,-19.33,;-8.22,-18.55,;-9.56,-19.33,;-10.89,-18.56,;-9.56,-20.87,;-10.89,-21.64,;-8.22,-21.64,;-8.22,-23.18,;-9.56,-23.95,;-9.56,-25.49,;-10.9,-26.25,;-10.9,-27.79,;-9.57,-28.56,;-9.57,-30.1,;-8.23,-27.79,;-8.23,-26.25,;-6.88,-20.87,;-5.54,-21.64,;-5.54,-23.18,;-4.2,-20.87,;-2.87,-21.64,;-2.87,-17.02,;-4.21,-16.25,;-1.53,-16.25,;-1.53,-14.71,;-.2,-17.03,;1.18,-11.65,;1.19,-10.11,)|
Show InChI InChI=1S/C40H34O8/c1-19-5-9-23(10-6-19)13-15-25-33-27(17-29(41)37(25)45)39(47)31(21(3)35(33)43)32-22(4)36(44)34-26(16-14-24-11-7-20(2)8-12-24)38(46)30(42)18-28(34)40(32)48/h5-12,15-18,41-48H,3-4,13-14H2,1-2H3
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2.07E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50330252
PNG
(5,5'-Bis(cyclopentylmethyl)-6,6',7,7'-tetrahydroxy...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CC5CCCC5)c4c(O)c3=C)c(=C)c(O)c2c(=CC2CCCC2)c1O |w:34.38,17.17,(-10.24,1.31,;-8.91,.55,;-7.57,1.33,;-6.23,.55,;-4.9,1.33,;-4.9,2.87,;-3.55,.55,;-2.22,1.32,;-.89,.54,;-.89,-1,;.44,1.3,;1.76,.52,;3.11,1.27,;4.43,.49,;3.12,2.82,;4.47,3.58,;1.79,3.61,;1.8,5.15,;3.14,5.91,;4.38,5,;5.63,5.9,;5.16,7.36,;3.62,7.37,;.45,2.85,;-.88,3.62,;-.88,5.16,;-2.22,2.85,;-3.56,3.62,;-3.55,-1,;-2.22,-1.77,;-4.89,-1.77,;-4.89,-3.31,;-6.23,-1,;-7.57,-1.77,;-7.57,-3.31,;-8.91,-4.08,;-10.18,-3.19,;-11.41,-4.12,;-10.91,-5.57,;-9.37,-5.55,;-8.91,-1,;-10.24,-1.77,)|
Show InChI InChI=1S/C34H34O8/c1-15-25(33(41)21-13-23(35)31(39)19(27(21)29(15)37)11-17-7-3-4-8-17)26-16(2)30(38)28-20(12-18-9-5-6-10-18)32(40)24(36)14-22(28)34(26)42/h11-14,17-18,35-42H,1-10H2
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2.07E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50330249
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-bis(4-me...)
Show SMILES Cc1ccc(CC=c2c(O)c(O)cc3c(O)c(-c4c(O)c5cc(O)c(O)c(=CCc6ccc(C)cc6)c5c(O)c4=C)c(=C)c(O)c23)cc1 |w:27.27,6.5,(2.55,-7.81,;2.53,-9.35,;3.86,-10.13,;3.85,-11.67,;2.51,-12.42,;2.49,-13.96,;1.15,-14.72,;1.14,-16.26,;2.47,-17.05,;3.81,-16.3,;2.46,-18.6,;3.78,-19.38,;1.11,-19.35,;-.21,-18.57,;-1.54,-19.33,;-1.54,-20.87,;-2.87,-18.56,;-4.2,-19.32,;-5.55,-18.54,;-5.55,-17.01,;-6.88,-19.33,;-8.22,-18.55,;-9.56,-19.33,;-10.89,-18.56,;-9.56,-20.87,;-10.89,-21.64,;-8.22,-21.64,;-8.22,-23.18,;-9.56,-23.95,;-9.56,-25.49,;-10.9,-26.25,;-10.9,-27.79,;-9.57,-28.56,;-9.57,-30.1,;-8.23,-27.79,;-8.23,-26.25,;-6.88,-20.87,;-5.54,-21.64,;-5.54,-23.18,;-4.2,-20.87,;-2.87,-21.64,;-2.87,-17.02,;-4.21,-16.25,;-1.53,-16.25,;-1.53,-14.71,;-.2,-17.03,;1.18,-11.65,;1.19,-10.11,)|
Show InChI InChI=1S/C40H34O8/c1-19-5-9-23(10-6-19)13-15-25-33-27(17-29(41)37(25)45)39(47)31(21(3)35(33)43)32-22(4)36(44)34-26(16-14-24-11-7-20(2)8-12-24)38(46)30(42)18-28(34)40(32)48/h5-12,15-18,41-48H,3-4,13-14H2,1-2H3
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2.08E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM50330255
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-bis(3-ph...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CCCc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=CCCc2ccccc2)c1O |w:37.41,17.17,(4.3,-20.93,;5.64,-21.7,;6.97,-20.92,;8.31,-21.7,;9.65,-20.92,;9.64,-19.38,;10.99,-21.69,;12.32,-20.93,;13.66,-21.7,;13.65,-23.24,;14.98,-20.94,;16.3,-21.72,;17.65,-20.97,;18.98,-21.75,;17.67,-19.42,;19.01,-18.67,;16.33,-18.63,;16.35,-17.09,;17.69,-16.33,;17.7,-14.79,;19.04,-14.04,;20.36,-14.82,;21.7,-14.07,;21.71,-12.52,;20.38,-11.74,;19.04,-12.51,;14.99,-19.4,;13.66,-18.62,;13.67,-17.08,;12.32,-19.39,;10.99,-18.62,;10.99,-23.24,;12.33,-24.01,;9.65,-24.01,;9.65,-25.55,;8.32,-23.24,;6.97,-24.01,;6.97,-25.55,;5.63,-26.32,;5.63,-27.86,;4.3,-28.63,;2.97,-27.85,;1.63,-28.62,;1.63,-30.16,;2.97,-30.93,;4.3,-30.16,;5.64,-23.24,;4.3,-24.01,)|
Show InChI InChI=1S/C40H34O8/c1-21-31(39(47)27-19-29(41)37(45)25(33(27)35(21)43)17-9-15-23-11-5-3-6-12-23)32-22(2)36(44)34-26(18-10-16-24-13-7-4-8-14-24)38(46)30(42)20-28(34)40(32)48/h3-8,11-14,17-20,41-48H,1-2,9-10,15-16H2
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3.53E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50330253
PNG
(5,5'-Bis(2-cyclohexylethyl)-6,6',7,7'-tetrahydroxy...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CCC5CCCCC5)c4c(O)c3=C)c(=C)c(O)c2c(=CCC2CCCCC2)c1O |w:36.40,17.17,(6.04,-1.44,;7.37,-2.21,;8.7,-1.43,;10.04,-2.21,;11.38,-1.43,;11.37,.11,;12.72,-2.2,;14.05,-1.44,;15.39,-2.21,;15.38,-3.75,;16.71,-1.45,;18.03,-2.23,;19.38,-1.48,;20.7,-2.26,;19.39,.07,;20.73,.82,;18.06,.86,;18.07,2.4,;19.41,3.15,;19.42,4.69,;20.78,5.44,;20.79,6.98,;19.47,7.76,;18.13,7.01,;18.11,5.47,;16.72,.09,;15.39,.87,;15.39,2.4,;14.05,.1,;12.72,.87,;12.72,-3.75,;14.05,-4.52,;11.38,-4.52,;11.38,-6.06,;10.05,-3.75,;8.7,-4.52,;8.7,-6.06,;7.36,-6.83,;7.36,-8.37,;6.03,-9.13,;6.02,-10.66,;7.35,-11.44,;8.69,-10.68,;8.7,-9.13,;7.37,-3.75,;6.04,-4.52,)|
Show InChI InChI=1S/C38H42O8/c1-19-29(37(45)25-17-27(39)35(43)23(31(25)33(19)41)15-13-21-9-5-3-6-10-21)30-20(2)34(42)32-24(16-14-22-11-7-4-8-12-22)36(44)28(40)18-26(32)38(30)46/h15-18,21-22,39-46H,1-14H2
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3.93E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50330253
PNG
(5,5'-Bis(2-cyclohexylethyl)-6,6',7,7'-tetrahydroxy...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CCC5CCCCC5)c4c(O)c3=C)c(=C)c(O)c2c(=CCC2CCCCC2)c1O |w:36.40,17.17,(6.04,-1.44,;7.37,-2.21,;8.7,-1.43,;10.04,-2.21,;11.38,-1.43,;11.37,.11,;12.72,-2.2,;14.05,-1.44,;15.39,-2.21,;15.38,-3.75,;16.71,-1.45,;18.03,-2.23,;19.38,-1.48,;20.7,-2.26,;19.39,.07,;20.73,.82,;18.06,.86,;18.07,2.4,;19.41,3.15,;19.42,4.69,;20.78,5.44,;20.79,6.98,;19.47,7.76,;18.13,7.01,;18.11,5.47,;16.72,.09,;15.39,.87,;15.39,2.4,;14.05,.1,;12.72,.87,;12.72,-3.75,;14.05,-4.52,;11.38,-4.52,;11.38,-6.06,;10.05,-3.75,;8.7,-4.52,;8.7,-6.06,;7.36,-6.83,;7.36,-8.37,;6.03,-9.13,;6.02,-10.66,;7.35,-11.44,;8.69,-10.68,;8.7,-9.13,;7.37,-3.75,;6.04,-4.52,)|
Show InChI InChI=1S/C38H42O8/c1-19-29(37(45)25-17-27(39)35(43)23(31(25)33(19)41)15-13-21-9-5-3-6-10-21)30-20(2)34(42)32-24(16-14-22-11-7-4-8-12-22)36(44)28(40)18-26(32)38(30)46/h15-18,21-22,39-46H,1-14H2
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4.47E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM50330254
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-diphenet...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CCc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=CCc2ccccc2)c1O |w:36.40,17.17,(22.56,-1.64,;23.9,-2.4,;25.23,-1.62,;26.57,-2.4,;27.9,-1.62,;27.9,-.08,;29.25,-2.4,;30.58,-1.63,;31.91,-2.41,;31.91,-3.95,;33.23,-1.65,;34.56,-2.43,;35.91,-1.68,;37.23,-2.46,;35.92,-.13,;37.26,.63,;34.59,.66,;34.6,2.2,;35.94,2.96,;35.95,4.5,;37.3,5.25,;37.31,6.79,;35.98,7.57,;34.64,6.81,;34.63,5.27,;33.25,-.1,;31.92,.67,;31.92,2.21,;30.58,-.1,;29.24,.67,;29.25,-3.95,;30.58,-4.72,;27.91,-4.72,;27.91,-6.26,;26.57,-3.95,;25.23,-4.72,;25.23,-6.26,;23.89,-7.03,;23.89,-8.57,;22.55,-9.33,;22.55,-10.87,;23.88,-11.64,;25.22,-10.86,;25.22,-9.33,;23.9,-3.95,;22.56,-4.72,)|
Show InChI InChI=1S/C38H30O8/c1-19-29(37(45)25-17-27(39)35(43)23(31(25)33(19)41)15-13-21-9-5-3-6-10-21)30-20(2)34(42)32-24(16-14-22-11-7-4-8-12-22)36(44)28(40)18-26(32)38(30)46/h3-12,15-18,39-46H,1-2,13-14H2
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6.47E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50330253
PNG
(5,5'-Bis(2-cyclohexylethyl)-6,6',7,7'-tetrahydroxy...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CCC5CCCCC5)c4c(O)c3=C)c(=C)c(O)c2c(=CCC2CCCCC2)c1O |w:36.40,17.17,(6.04,-1.44,;7.37,-2.21,;8.7,-1.43,;10.04,-2.21,;11.38,-1.43,;11.37,.11,;12.72,-2.2,;14.05,-1.44,;15.39,-2.21,;15.38,-3.75,;16.71,-1.45,;18.03,-2.23,;19.38,-1.48,;20.7,-2.26,;19.39,.07,;20.73,.82,;18.06,.86,;18.07,2.4,;19.41,3.15,;19.42,4.69,;20.78,5.44,;20.79,6.98,;19.47,7.76,;18.13,7.01,;18.11,5.47,;16.72,.09,;15.39,.87,;15.39,2.4,;14.05,.1,;12.72,.87,;12.72,-3.75,;14.05,-4.52,;11.38,-4.52,;11.38,-6.06,;10.05,-3.75,;8.7,-4.52,;8.7,-6.06,;7.36,-6.83,;7.36,-8.37,;6.03,-9.13,;6.02,-10.66,;7.35,-11.44,;8.69,-10.68,;8.7,-9.13,;7.37,-3.75,;6.04,-4.52,)|
Show InChI InChI=1S/C38H42O8/c1-19-29(37(45)25-17-27(39)35(43)23(31(25)33(19)41)15-13-21-9-5-3-6-10-21)30-20(2)34(42)32-24(16-14-22-11-7-4-8-12-22)36(44)28(40)18-26(32)38(30)46/h15-18,21-22,39-46H,1-14H2
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8.40E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM50330249
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-bis(4-me...)
Show SMILES Cc1ccc(CC=c2c(O)c(O)cc3c(O)c(-c4c(O)c5cc(O)c(O)c(=CCc6ccc(C)cc6)c5c(O)c4=C)c(=C)c(O)c23)cc1 |w:27.27,6.5,(2.55,-7.81,;2.53,-9.35,;3.86,-10.13,;3.85,-11.67,;2.51,-12.42,;2.49,-13.96,;1.15,-14.72,;1.14,-16.26,;2.47,-17.05,;3.81,-16.3,;2.46,-18.6,;3.78,-19.38,;1.11,-19.35,;-.21,-18.57,;-1.54,-19.33,;-1.54,-20.87,;-2.87,-18.56,;-4.2,-19.32,;-5.55,-18.54,;-5.55,-17.01,;-6.88,-19.33,;-8.22,-18.55,;-9.56,-19.33,;-10.89,-18.56,;-9.56,-20.87,;-10.89,-21.64,;-8.22,-21.64,;-8.22,-23.18,;-9.56,-23.95,;-9.56,-25.49,;-10.9,-26.25,;-10.9,-27.79,;-9.57,-28.56,;-9.57,-30.1,;-8.23,-27.79,;-8.23,-26.25,;-6.88,-20.87,;-5.54,-21.64,;-5.54,-23.18,;-4.2,-20.87,;-2.87,-21.64,;-2.87,-17.02,;-4.21,-16.25,;-1.53,-16.25,;-1.53,-14.71,;-.2,-17.03,;1.18,-11.65,;1.19,-10.11,)|
Show InChI InChI=1S/C40H34O8/c1-19-5-9-23(10-6-19)13-15-25-33-27(17-29(41)37(25)45)39(47)31(21(3)35(33)43)32-22(4)36(44)34-26(16-14-24-11-7-20(2)8-12-24)38(46)30(42)18-28(34)40(32)48/h5-12,15-18,41-48H,3-4,13-14H2,1-2H3
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9.33E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay


J Med Chem 53: 8000-11 (2010)


Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50352631
PNG
(CHEMBL1822313)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCCCNC(=O)c1ccc(cc1)-c1n[nH]c2ccccc12 |r|
Show InChI InChI=1S/C50H74N16O12/c1-26(2)22-34(61-47(76)40(27(3)67)63-48(77)41(28(4)68)62-46(75)36-13-8-21-66(36)49(78)32(51)11-7-18-57-50(53)54)45(74)60-35(23-37(52)69)44(73)59-25-39(71)58-24-38(70)55-19-9-20-56-43(72)30-16-14-29(15-17-30)42-31-10-5-6-12-33(31)64-65-42/h5-6,10,12,14-17,26-28,32,34-36,40-41,67-68H,7-9,11,13,18-25,51H2,1-4H3,(H2,52,69)(H,55,70)(H,56,72)(H,58,71)(H,59,73)(H,60,74)(H,61,76)(H,62,75)(H,63,77)(H,64,65)(H4,53,54,57)/t27-,28-,32+,34+,35+,36+,40+,41+/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK1 using ATF2 substrate by TR-FRET assay


J Med Chem 54: 6206-14 (2011)


Article DOI: 10.1021/jm200479c
BindingDB Entry DOI: 10.7270/Q2668DMM
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50352631
PNG
(CHEMBL1822313)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCCCNC(=O)c1ccc(cc1)-c1n[nH]c2ccccc12 |r|
Show InChI InChI=1S/C50H74N16O12/c1-26(2)22-34(61-47(76)40(27(3)67)63-48(77)41(28(4)68)62-46(75)36-13-8-21-66(36)49(78)32(51)11-7-18-57-50(53)54)45(74)60-35(23-37(52)69)44(73)59-25-39(71)58-24-38(70)55-19-9-20-56-43(72)30-16-14-29(15-17-30)42-31-10-5-6-12-33(31)64-65-42/h5-6,10,12,14-17,26-28,32,34-36,40-41,67-68H,7-9,11,13,18-25,51H2,1-4H3,(H2,52,69)(H,55,70)(H,56,72)(H,58,71)(H,59,73)(H,60,74)(H,61,76)(H,62,75)(H,63,77)(H,64,65)(H4,53,54,57)/t27-,28-,32+,34+,35+,36+,40+,41+/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of biotin-RPKRPTTLNLF from GST tagged JNK1 using ATF2 substrate by dissociation enhanced lanthanide fluoro-immuno assay


J Med Chem 54: 6206-14 (2011)


Article DOI: 10.1021/jm200479c
BindingDB Entry DOI: 10.7270/Q2668DMM
More data for this
Ligand-Target Pair
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