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PubMed code 26713099

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50148865
PNG
(CHEMBL3769699 | US10533010, Example I-31 | US11208...)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cccc(c4)C(O)=O)CCn3c12 |(-4.99,3.6,;-3.83,3.99,;-3.36,5.46,;-1.82,5.47,;-1.1,6.48,;-1.33,4.01,;-.16,3.63,;-2.57,3.12,;-2.56,1.58,;-3.8,.85,;-3.8,-.62,;-2.56,-1.35,;-1.26,-.62,;,-1.35,;0,-2.9,;1.34,-3.66,;1.34,-5.21,;2.68,-5.97,;2.68,-7.51,;4.01,-8.28,;4.01,-9.82,;5.08,-10.44,;2.68,-10.59,;2.68,-11.83,;1.35,-9.82,;.28,-10.44,;1.35,-8.28,;1.26,-.62,;2.54,-1.35,;2.54,-2.59,;3.84,-.62,;5.17,-1.39,;6.51,-.62,;7.84,-1.38,;9.17,-.61,;9.17,.93,;7.83,1.7,;6.5,.92,;7.83,3.24,;8.89,3.86,;6.76,3.85,;3.84,.85,;2.54,1.58,;1.26,.85,;-1.26,.85,)|
Show InChI InChI=1S/C36H37ClN4O4/c1-21-17-27(18-22(2)32(21)37)45-16-8-13-29-28-11-7-12-30(31-23(3)38-39(5)24(31)4)33(28)41-15-14-40(35(42)34(29)41)20-25-9-6-10-26(19-25)36(43)44/h6-7,9-12,17-19H,8,13-16,20H2,1-5H3,(H,43,44)
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<7n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-GQVGRQLAIIGDDINR-NH2 as substrate after 90 mins by fluorescence po...

ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50148863
PNG
(CHEMBL3769721 | US10533010, Example I-177 | US1120...)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cccc(c1)C(O)=O |(-2.97,6.8,;-1.74,6.82,;-.84,8.07,;.63,7.6,;1.62,8.33,;.63,6.06,;1.63,5.34,;-.82,5.6,;-1.28,4.13,;-2.78,3.79,;-3.62,4.7,;-3.29,2.24,;-2.24,1.12,;-.72,1.5,;.52,.64,;.55,-.9,;1.9,-1.64,;1.93,-3.18,;3.28,-3.93,;3.31,-5.47,;4.65,-6.22,;4.68,-7.76,;5.76,-8.35,;3.36,-8.55,;3.38,-9.78,;2.01,-7.8,;.96,-8.44,;1.99,-6.26,;1.74,1.56,;3.17,1,;3.26,-.23,;4.51,1.78,;4.73,3.25,;3.69,4.39,;2.14,4.29,;1.28,2.98,;-.24,2.98,;5.78,.92,;7.14,1.66,;8.45,.86,;8.42,-.68,;7.07,-1.42,;5.76,-.62,;7.04,-2.96,;8.09,-3.6,;5.96,-3.55,)|
Show InChI InChI=1S/C36H36Cl2N4O4/c1-20-17-26(18-21(2)32(20)38)46-16-7-11-27-28-12-13-29(37)31(30-22(3)39-40(5)23(30)4)33(28)42-15-8-14-41(35(43)34(27)42)25-10-6-9-24(19-25)36(44)45/h6,9-10,12-13,17-19H,7-8,11,14-16H2,1-5H3,(H,44,45)
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<7n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-GQVGRQLAIIGDDINR-NH2 as substrate after 90 mins by fluorescence po...

ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50148862
PNG
(CHEMBL3771322 | US10533010, Example I-280 | US1120...)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cc(ccn1)C(O)=O |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.24,2.75,;6.45,4.07,;7.2,5.42,;8.74,5.44,;9.53,4.12,;8.78,2.77,;6.41,6.74,;7.01,7.81,;5.18,6.72,)|
Show InChI InChI=1S/C33H34ClN5O4/c1-18-14-24(15-19(2)29(18)34)43-13-7-10-26-25-8-6-9-27(28-20(3)38-39(5)21(28)4)30(25)37-31(26)32(40)36-17-23-16-22(33(41)42)11-12-35-23/h6,8-9,11-12,14-16,37H,7,10,13,17H2,1-5H3,(H,36,40)(H,41,42)
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<7n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-GQVGRQLAIIGDDINR-NH2 as substrate after 90 mins by fluorescence po...

ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50148864
PNG
(CHEMBL3771122 | US10533010, Example I-74 | US11208...)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cc(C(O)=O)n(C)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.78,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.24,2.75,;6.59,4.13,;7.71,5.17,;7.53,6.7,;8.51,7.44,;6.39,7.18,;9.06,4.42,;10.18,4.94,;8.76,2.91,)|
Show InChI InChI=1S/C33H36ClN5O4/c1-18-13-23(14-19(2)29(18)34)43-12-8-11-25-24-9-7-10-26(28-20(3)37-39(6)21(28)4)30(24)36-31(25)32(40)35-16-22-15-27(33(41)42)38(5)17-22/h7,9-10,13-15,17,36H,8,11-12,16H2,1-6H3,(H,35,40)(H,41,42)
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 24n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-GQVGRQLAIIGDDINR-NH2 as substrate after 90 mins by fluorescence po...

ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50148863
PNG
(CHEMBL3769721 | US10533010, Example I-177 | US1120...)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cccc(c1)C(O)=O |(-2.97,6.8,;-1.74,6.82,;-.84,8.07,;.63,7.6,;1.62,8.33,;.63,6.06,;1.63,5.34,;-.82,5.6,;-1.28,4.13,;-2.78,3.79,;-3.62,4.7,;-3.29,2.24,;-2.24,1.12,;-.72,1.5,;.52,.64,;.55,-.9,;1.9,-1.64,;1.93,-3.18,;3.28,-3.93,;3.31,-5.47,;4.65,-6.22,;4.68,-7.76,;5.76,-8.35,;3.36,-8.55,;3.38,-9.78,;2.01,-7.8,;.96,-8.44,;1.99,-6.26,;1.74,1.56,;3.17,1,;3.26,-.23,;4.51,1.78,;4.73,3.25,;3.69,4.39,;2.14,4.29,;1.28,2.98,;-.24,2.98,;5.78,.92,;7.14,1.66,;8.45,.86,;8.42,-.68,;7.07,-1.42,;5.76,-.62,;7.04,-2.96,;8.09,-3.6,;5.96,-3.55,)|
Show InChI InChI=1S/C36H36Cl2N4O4/c1-20-17-26(18-21(2)32(20)38)46-16-7-11-27-28-12-13-29(37)31(30-22(3)39-40(5)23(30)4)33(28)42-15-8-14-41(35(43)34(27)42)25-10-6-9-24(19-25)36(44)45/h6,9-10,12-13,17-19H,7-8,11,14-16H2,1-5H3,(H,44,45)
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<50n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescen...

ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50148865
PNG
(CHEMBL3769699 | US10533010, Example I-31 | US11208...)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cccc(c4)C(O)=O)CCn3c12 |(-4.99,3.6,;-3.83,3.99,;-3.36,5.46,;-1.82,5.47,;-1.1,6.48,;-1.33,4.01,;-.16,3.63,;-2.57,3.12,;-2.56,1.58,;-3.8,.85,;-3.8,-.62,;-2.56,-1.35,;-1.26,-.62,;,-1.35,;0,-2.9,;1.34,-3.66,;1.34,-5.21,;2.68,-5.97,;2.68,-7.51,;4.01,-8.28,;4.01,-9.82,;5.08,-10.44,;2.68,-10.59,;2.68,-11.83,;1.35,-9.82,;.28,-10.44,;1.35,-8.28,;1.26,-.62,;2.54,-1.35,;2.54,-2.59,;3.84,-.62,;5.17,-1.39,;6.51,-.62,;7.84,-1.38,;9.17,-.61,;9.17,.93,;7.83,1.7,;6.5,.92,;7.83,3.24,;8.89,3.86,;6.76,3.85,;3.84,.85,;2.54,1.58,;1.26,.85,;-1.26,.85,)|
Show InChI InChI=1S/C36H37ClN4O4/c1-21-17-27(18-22(2)32(21)37)45-16-8-13-29-28-11-7-12-30(31-23(3)38-39(5)24(31)4)33(28)41-15-14-40(35(42)34(29)41)20-25-9-6-10-26(19-25)36(43)44/h6-7,9-12,17-19H,8,13-16,20H2,1-5H3,(H,43,44)
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<50n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescen...

ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50148864
PNG
(CHEMBL3771122 | US10533010, Example I-74 | US11208...)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cc(C(O)=O)n(C)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.78,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.24,2.75,;6.59,4.13,;7.71,5.17,;7.53,6.7,;8.51,7.44,;6.39,7.18,;9.06,4.42,;10.18,4.94,;8.76,2.91,)|
Show InChI InChI=1S/C33H36ClN5O4/c1-18-13-23(14-19(2)29(18)34)43-12-8-11-25-24-9-7-10-26(28-20(3)37-39(6)21(28)4)30(24)36-31(25)32(40)35-16-22-15-27(33(41)42)38(5)17-22/h7,9-10,13-15,17,36H,8,11-12,16H2,1-6H3,(H,35,40)(H,41,42)
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<50n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescen...

ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50148862
PNG
(CHEMBL3771322 | US10533010, Example I-280 | US1120...)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cc(ccn1)C(O)=O |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.24,2.75,;6.45,4.07,;7.2,5.42,;8.74,5.44,;9.53,4.12,;8.78,2.77,;6.41,6.74,;7.01,7.81,;5.18,6.72,)|
Show InChI InChI=1S/C33H34ClN5O4/c1-18-14-24(15-19(2)29(18)34)43-13-7-10-26-25-8-6-9-27(28-20(3)38-39(5)21(28)4)30(25)37-31(26)32(40)36-17-23-16-22(33(41)42)11-12-35-23/h6,8-9,11-12,14-16,37H,7,10,13,17H2,1-5H3,(H,36,40)(H,41,42)
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<50n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescen...

ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50148866
PNG
(CHEMBL3770817 | US10533010, Example I-355 | US1120...)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1ccc(cc1)C#N |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.24,2.75,;8.78,2.76,;9.57,1.44,;8.82,.1,;7.28,.08,;11.11,1.46,;12.34,1.47,)|
Show InChI InChI=1S/C33H31Cl2N5O2/c1-18-15-24(16-19(2)30(18)35)42-14-6-7-25-26-12-13-27(34)29(28-20(3)39-40(5)21(28)4)31(26)38-32(25)33(41)37-23-10-8-22(17-36)9-11-23/h8-13,15-16,38H,6-7,14H2,1-5H3,(H,37,41)
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
 51n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescen...

ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50148867
PNG
(CHEMBL3770783 | US10533010, Example I-1 | US112084...)
Show SMILES Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)NC(C)(C)C)cc(C)c1Cl
Show InChI InChI=1S/C24H29ClN2O2/c1-15-13-17(14-16(2)21(15)25)29-12-8-10-19-18-9-6-7-11-20(18)26-22(19)23(28)27-24(3,4)5/h6-7,9,11,13-14,26H,8,10,12H2,1-5H3,(H,27,28)
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
 1.00E+3n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescen...

ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%