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Compile Data Set for Download or QSAR

Found 86 hits with Last Name = 'uwituze' and Initial = 'lb'   
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
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50162774
PNG
(ABT-199 | US11420968, Example ABT-199 | Venetoclax)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
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<1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


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


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50162774
PNG
(ABT-199 | US11420968, Example ABT-199 | Venetoclax)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
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<1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human Bcl-xl expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins follow...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50244168
PNG
(CHEMBL4073496 | US10533010, Example I-239 | US1120...)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cc(C(O)=O)c2ccn(C)c2c1 |(8.69,-5.59,;7.22,-5.12,;6.74,-3.66,;5.2,-3.66,;4.29,-2.42,;4.73,-5.13,;3.26,-5.61,;5.98,-6.03,;5.98,-7.57,;4.66,-8.35,;3.32,-7.58,;4.65,-9.89,;5.99,-10.66,;7.32,-9.89,;8.8,-10.37,;9.27,-11.83,;10.78,-12.15,;11.25,-13.62,;12.76,-13.94,;13.24,-15.4,;14.74,-15.71,;15.22,-17.17,;16.73,-17.49,;14.19,-18.33,;14.66,-19.79,;12.68,-18.01,;11.65,-19.15,;12.2,-16.54,;9.71,-9.11,;11.26,-9.17,;11.87,-10.59,;12.28,-8,;11.99,-6.47,;10.63,-5.73,;9.2,-6.35,;8.8,-7.86,;7.32,-8.34,;13.77,-8.4,;14.85,-7.31,;16.33,-7.7,;17.42,-6.61,;17.02,-5.13,;18.91,-7.01,;16.73,-9.2,;18.1,-9.9,;17.85,-11.43,;16.33,-11.66,;15.63,-13.03,;15.64,-10.28,;14.16,-9.88,)|
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-28-29-10-11-31(40)34(33-23(3)42-44(6)24(33)4)36(29)46-14-8-13-45(38(47)37(28)46)25-19-30(39(48)49)27-12-15-43(5)32(27)20-25/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49)
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<1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled BH3 peptide binding to human MCL1 expressed in Escherichia coli BL21 (DE3) incubated for 0.5 hrs by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581350
PNG
(CHEMBL5079948)
Show SMILES CN1CCN(CCOc2ccc(-c3c(sc4cccc(OC(Cc5ccccc5OCc5ccnn5CC(F)(F)F)C(O)=O)c34)-c3ccc(F)o3)c(C)c2Cl)CC1 |(24.77,-9.63,;23.27,-9.95,;22.79,-11.42,;21.3,-11.74,;20.26,-10.6,;18.75,-10.93,;18.29,-12.39,;16.78,-12.73,;16.32,-14.19,;14.81,-14.53,;14.35,-15.99,;15.38,-17.13,;14.91,-18.59,;15.83,-19.83,;14.93,-21.08,;13.46,-20.61,;12.12,-21.39,;10.78,-20.62,;10.78,-19.08,;12.11,-18.31,;12.11,-16.77,;10.77,-16,;10.77,-14.46,;9.43,-13.7,;8.11,-14.48,;6.77,-13.72,;6.76,-12.17,;8.1,-11.4,;9.43,-12.16,;10.76,-11.39,;10.76,-9.85,;9.43,-9.08,;8.02,-9.71,;6.99,-8.57,;7.76,-7.23,;9.27,-7.55,;10.41,-6.52,;11.87,-6.99,;12.96,-8.08,;11.47,-8.48,;13.02,-5.96,;9.44,-16.78,;8.1,-16.01,;9.44,-18.32,;13.45,-19.07,;17.37,-19.82,;18.27,-18.57,;19.73,-19.03,;19.74,-20.57,;21,-21.47,;18.28,-21.06,;16.89,-16.8,;17.92,-17.94,;17.36,-15.33,;18.86,-15.01,;20.72,-9.14,;22.23,-8.81,)|
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<1.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 (173 to 321 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated f...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50303352
PNG
(CHEMBL4164057)
Show SMILES COc1cc(CC(=O)NCc2ccc(cc2)C(=O)N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc(OC)c1OC
Show InChI InChI=1S/C36H39N3O5/c1-42-32-21-27(22-33(43-2)35(32)44-3)23-34(40)37-24-26-13-15-29(16-14-26)36(41)39-19-17-38(18-20-39)25-30-11-7-8-12-31(30)28-9-5-4-6-10-28/h4-16,21-22H,17-20,23-25H2,1-3H3,(H,37,40)
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 180n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of fluorescent-labeled BID-BH3 peptide from MCL1 (unknown origin) incubated for 2 hrs by fluorescence polarization-based competitive bin...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581323
PNG
(CHEMBL5078508)
Show SMILES Oc1ccc(Oc2ccccc2-c2csc(c2)S(=O)(=O)NCCNC(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
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 320n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581344
PNG
(CHEMBL5072573)
Show SMILES CC(C)c1ccc(Oc2ccc(O)c(O)c2)c(c1)-c1ccsc1S(=O)(=O)NCCNC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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 360n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581345
PNG
(CHEMBL5072266)
Show SMILES CC(C)c1ccc(Oc2ccc(O)c(O)c2)c(c1)-c1ccsc1S(=O)(=O)NCCNC(=O)Nc1cc(Cl)cc(Cl)c1
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 360n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581320
PNG
(CHEMBL5091070)
Show SMILES Oc1ccc(Oc2ccccc2-c2ccc(s2)S(=O)(=O)NCCNC(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
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 370n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581321
PNG
(CHEMBL5079372)
Show SMILES Oc1ccc(Oc2ccccc2-c2ccc(s2)S(=O)(=O)NCCNC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
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 420n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581342
PNG
(CHEMBL5077322)
Show SMILES Cc1ccc(-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(Oc2ccc(O)c(O)c2)c1
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 490n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581351
PNG
(CHEMBL5086378)
Show SMILES OC(=O)CCc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
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 490n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of fluorescent-labeled BID-BH3 peptide from MCL1 (unknown origin) incubated for 2 hrs by fluorescence polarization-based competitive bin...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581324
PNG
(CHEMBL5080325)
Show SMILES Oc1ccc(Oc2ccccc2-c2csc(c2)S(=O)(=O)NCCNC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
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 510n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50244168
PNG
(CHEMBL4073496 | US10533010, Example I-239 | US1120...)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cc(C(O)=O)c2ccn(C)c2c1 |(8.69,-5.59,;7.22,-5.12,;6.74,-3.66,;5.2,-3.66,;4.29,-2.42,;4.73,-5.13,;3.26,-5.61,;5.98,-6.03,;5.98,-7.57,;4.66,-8.35,;3.32,-7.58,;4.65,-9.89,;5.99,-10.66,;7.32,-9.89,;8.8,-10.37,;9.27,-11.83,;10.78,-12.15,;11.25,-13.62,;12.76,-13.94,;13.24,-15.4,;14.74,-15.71,;15.22,-17.17,;16.73,-17.49,;14.19,-18.33,;14.66,-19.79,;12.68,-18.01,;11.65,-19.15,;12.2,-16.54,;9.71,-9.11,;11.26,-9.17,;11.87,-10.59,;12.28,-8,;11.99,-6.47,;10.63,-5.73,;9.2,-6.35,;8.8,-7.86,;7.32,-8.34,;13.77,-8.4,;14.85,-7.31,;16.33,-7.7,;17.42,-6.61,;17.02,-5.13,;18.91,-7.01,;16.73,-9.2,;18.1,-9.9,;17.85,-11.43,;16.33,-11.66,;15.63,-13.03,;15.64,-10.28,;14.16,-9.88,)|
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-28-29-10-11-31(40)34(33-23(3)42-44(6)24(33)4)36(29)46-14-8-13-45(38(47)37(28)46)25-19-30(39(48)49)27-12-15-43(5)32(27)20-25/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49)
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 576n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled BH3 peptide binding to Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 0.5 hrs by TR-FRET as...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581330
PNG
(CHEMBL5088505)
Show SMILES Cc1ccc(-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cc(Cl)cc(Cl)c2)c(Oc2ccc(O)c(O)c2)c1
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TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581340
PNG
(CHEMBL5091077)
Show SMILES Cc1ccc(-c2ccsc2S(=O)(=O)NCCNC(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(Oc2ccc(O)c(O)c2)c1
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TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581325
PNG
(CHEMBL5078562)
Show SMILES Oc1ccc(Oc2ccccc2-c2csc(c2)S(=O)(=O)NCCNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1O
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TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581327
PNG
(CHEMBL5076953)
Show SMILES Oc1ccc(Oc2ccccc2-c2ccsc2S(=O)(=O)NCCNC(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
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TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50581320
PNG
(CHEMBL5091070)
Show SMILES Oc1ccc(Oc2ccccc2-c2ccc(s2)S(=O)(=O)NCCNC(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
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TBA

Assay Description
Binding affinity to full length human Bcl-xl expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins follow...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581322
PNG
(CHEMBL5079843)
Show SMILES Oc1ccc(Oc2ccccc2-c2ccc(s2)S(=O)(=O)NCCNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1O
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TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50581323
PNG
(CHEMBL5078508)
Show SMILES Oc1ccc(Oc2ccccc2-c2csc(c2)S(=O)(=O)NCCNC(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
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TBA

Assay Description
Binding affinity to full length human Bcl-xl expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins follow...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581329
PNG
(CHEMBL5089281)
Show SMILES Oc1ccc(Oc2ccccc2-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1O
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TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50581321
PNG
(CHEMBL5079372)
Show SMILES Oc1ccc(Oc2ccccc2-c2ccc(s2)S(=O)(=O)NCCNC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
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TBA

Assay Description
Binding affinity to full length human Bcl-xl expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins follow...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581348
PNG
(CHEMBL5092026)
Show SMILES Cc1ccc(-c2ccsc2S(=O)(=O)NCCNC(=S)Nc2ccc(cc2)[N+]([O-])=O)c(Oc2ccc(O)c(O)c2)c1
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TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581337
PNG
(CHEMBL5090628)
Show SMILES Cc1cc(C)cc(NC(=O)NCCNS(=O)(=O)c2ccc(s2)-c2ccccc2Oc2ccc(N)cc2)c1
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TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50581324
PNG
(CHEMBL5080325)
Show SMILES Oc1ccc(Oc2ccccc2-c2csc(c2)S(=O)(=O)NCCNC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
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TBA

Assay Description
Binding affinity to full length human Bcl-xl expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins follow...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50581325
PNG
(CHEMBL5078562)
Show SMILES Oc1ccc(Oc2ccccc2-c2csc(c2)S(=O)(=O)NCCNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1O
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TBA

Assay Description
Binding affinity to full length human Bcl-xl expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins follow...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50581322
PNG
(CHEMBL5079843)
Show SMILES Oc1ccc(Oc2ccccc2-c2ccc(s2)S(=O)(=O)NCCNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1O
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TBA

Assay Description
Binding affinity to full length human Bcl-xl expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins follow...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581328
PNG
(CHEMBL5090868)
Show SMILES Oc1ccc(Oc2ccccc2-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
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TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581326
PNG
(CHEMBL5092439)
Show SMILES CC(C)c1ccc(Oc2ccc(O)c(O)c2)c(c1)-c1ccsc1S(=O)(=O)NCCNC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50581326
PNG
(CHEMBL5092439)
Show SMILES CC(C)c1ccc(Oc2ccc(O)c(O)c2)c(c1)-c1ccsc1S(=O)(=O)NCCNC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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 2.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50581320
PNG
(CHEMBL5091070)
Show SMILES Oc1ccc(Oc2ccccc2-c2ccc(s2)S(=O)(=O)NCCNC(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
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 2.60E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50581330
PNG
(CHEMBL5088505)
Show SMILES Cc1ccc(-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cc(Cl)cc(Cl)c2)c(Oc2ccc(O)c(O)c2)c1
PDB

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 2.90E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50581322
PNG
(CHEMBL5079843)
Show SMILES Oc1ccc(Oc2ccccc2-c2ccc(s2)S(=O)(=O)NCCNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1O
PDB

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 3.60E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50581321
PNG
(CHEMBL5079372)
Show SMILES Oc1ccc(Oc2ccccc2-c2ccc(s2)S(=O)(=O)NCCNC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
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 3.90E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581334
PNG
(CHEMBL5086158)
Show SMILES Clc1ccc(NC(=S)NCCNS(=O)(=O)c2ccc(s2)-c2ccccc2OCc2ccccc2)cc1
PDB
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 4.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581339
PNG
(CHEMBL5082559)
Show SMILES COc1ccc(NC(=O)NCCNS(=O)(=O)c2ccc(s2)-c2ccccc2Oc2ccc(cc2)[N+]([O-])=O)cc1
PDB
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 4.60E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50581329
PNG
(CHEMBL5089281)
Show SMILES Oc1ccc(Oc2ccccc2-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1O
PDB

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 4.60E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50581323
PNG
(CHEMBL5078508)
Show SMILES Oc1ccc(Oc2ccccc2-c2csc(c2)S(=O)(=O)NCCNC(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
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 4.60E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581343
PNG
(CHEMBL5086959)
Show SMILES COc1ccc(Oc2cc(C)ccc2-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1OC
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 4.90E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50581326
PNG
(CHEMBL5092439)
Show SMILES CC(C)c1ccc(Oc2ccc(O)c(O)c2)c(c1)-c1ccsc1S(=O)(=O)NCCNC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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 4.90E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human Bcl-xl expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins follow...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50581324
PNG
(CHEMBL5080325)
Show SMILES Oc1ccc(Oc2ccccc2-c2csc(c2)S(=O)(=O)NCCNC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
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 5.20E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50581327
PNG
(CHEMBL5076953)
Show SMILES Oc1ccc(Oc2ccccc2-c2ccsc2S(=O)(=O)NCCNC(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1O
PDB

UniProtKB/SwissProt

antibodypedia
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AffyNet 
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PC sid
UniChem
Article
PubMed
 5.60E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581332
PNG
(CHEMBL5094724)
Show SMILES [O-][N+](=O)c1ccc(Oc2ccccc2-c2ccc(s2)S(=O)(=O)NCCNC(=O)Nc2ccc(Cl)cc2)cc1[N+]([O-])=O
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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UniChem
Article
PubMed
 5.90E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581349
PNG
(CHEMBL5080460)
Show SMILES COc1cccc(NC(=S)NCCNS(=O)(=O)c2sccc2-c2ccc(C)cc2Oc2ccc(O)c(O)c2)c1
PDB
MMDB

NCI pathway
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UniProtKB/SwissProt

B.MOAD
antibodypedia
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UniChem
Article
PubMed
 6.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581331
PNG
(CHEMBL5083087)
Show SMILES Cc1ccc(-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)c(Oc2ccc(O)c(O)c2)c1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
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UniChem
Article
PubMed
 7.10E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581346
PNG
(CHEMBL5084152)
Show SMILES Cc1ccc(-c2ccsc2S(=O)(=O)NCCNC(=S)Nc2cccc(c2)[N+]([O-])=O)c(Oc2ccc(O)c(O)c2)c1
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
 7.50E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50581325
PNG
(CHEMBL5078562)
Show SMILES Oc1ccc(Oc2ccccc2-c2csc(c2)S(=O)(=O)NCCNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1O
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
 8.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50581335
PNG
(CHEMBL5086774)
Show SMILES [O-][N+](=O)c1ccc(NC(=S)NCCNS(=O)(=O)c2ccc(s2)-c2ccccc2OCc2ccccc2)cc1
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 9.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00690
BindingDB Entry DOI: 10.7270/Q2HD80JM
More data for this
Ligand-Target Pair
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