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Compile Data Set for Download or QSAR

Found 1106 hits Enz. Inhib. hit(s) with all data for entry = 4122   
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))
BDBM50092
PNG
(2-(7-Methyl-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]...)
Show SMILES Cc1cc(NC(=O)COc2cc(C)cc3oc(=O)c4CCCc4c23)n(n1)-c1ccc(C)cc1
Show InChI InChI=1S/C26H25N3O4/c1-15-7-9-18(10-8-15)29-23(13-17(3)28-29)27-24(30)14-32-21-11-16(2)12-22-25(21)19-5-4-6-20(19)26(31)33-22/h7-13H,4-6,14H2,1-3H3,(H,27,30)
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Emory University Molecular Libraries Screening Center

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Assay Description
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50104
PNG
(3-[2-[[5-(4-nitrophenyl)-2-furanyl]methylidene]hyd...)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1ccc([CH+]\N=[NH+]\[c-]2c3ccccc3[n-]c2=O)o1
Show InChI InChI=1S/C19H12N4O4/c24-19-18(15-3-1-2-4-16(15)21-19)22-20-11-14-9-10-17(27-14)12-5-7-13(8-6-12)23(25)26/h1-11,22H/b22-20+
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50114
PNG
(4-(1-carbomethoxy-2,2,2-trifluoro-1-hydroxy-ethyl)...)
Show SMILES CCOC(=O)c1cc(c(N=CN(C)C)o1)C(O)(C(=O)OC)C(F)(F)F |w:9.8|
Show InChI InChI=1S/C14H17F3N2O6/c1-5-24-11(20)9-6-8(10(25-9)18-7-19(2)3)13(22,12(21)23-4)14(15,16)17/h6-7,22H,5H2,1-4H3
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Emory University Molecular Libraries Screening Center

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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM41039
PNG
(MLS000324487 | SMR000160394 | [3-amino-6-(4-methox...)
Show SMILES COc1ccc(cc1)-c1ccc2c(N)c(sc2n1)C(=O)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C23H20N2O4S/c1-27-15-7-4-13(5-8-15)17-10-9-16-20(24)22(30-23(16)25-17)21(26)14-6-11-18(28-2)19(12-14)29-3/h4-12H,24H2,1-3H3
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Emory University Molecular Libraries Screening Center

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Assay Description
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50147
PNG
(2-(2-Methoxy-phenyl)-1H-perimidine | 2-(2-methoxyp...)
Show SMILES COc1ccccc1-c1nc2cccc3cccc([nH]1)c23
Show InChI InChI=1S/C18H14N2O/c1-21-16-11-3-2-8-13(16)18-19-14-9-4-6-12-7-5-10-15(20-18)17(12)14/h2-11H,1H3,(H,19,20)
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Emory University Molecular Libraries Screening Center

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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50156
PNG
((Z)-3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-...)
Show SMILES CCN(CC)c1ccc(NC(=O)\C=C/c2ccccc2Cl)cc1
Show InChI InChI=1S/C19H21ClN2O/c1-3-22(4-2)17-12-10-16(11-13-17)21-19(23)14-9-15-7-5-6-8-18(15)20/h5-14H,3-4H2,1-2H3,(H,21,23)/b14-9-
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Emory University Molecular Libraries Screening Center

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Assay Description
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50174
PNG
(1-[(Z)-(2-methyl-3-indolylidene)methyl]-2-(4-nitro...)
Show SMILES Cc1[n-]c2ccccc2c1C[NH+]=Nc1ccc(cc1)[N+]([O-])=O |w:11.12|
Show InChI InChI=1S/C16H13N4O2/c1-11-15(14-4-2-3-5-16(14)18-11)10-17-19-12-6-8-13(9-7-12)20(21)22/h2-9H,10H2,1H3/q-1/p+1
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Emory University Molecular Libraries Screening Center

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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50194
PNG
(4-(4-Mercapto-8-methoxy-2-methyl-quinolin-3-yl)-bu...)
Show SMILES COc1cccc2c(S)c(CCC(C)=O)c(C)nc12
Show InChI InChI=1S/C15H17NO2S/c1-9(17)7-8-11-10(2)16-14-12(15(11)19)5-4-6-13(14)18-3/h4-6H,7-8H2,1-3H3,(H,16,19)
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Emory University Molecular Libraries Screening Center

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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM46918
PNG
(4-(2-Ethyl-piperidine-1-sulfonyl)-N-pyridin-2-ylme...)
Show SMILES CCC1CCCCN1S(=O)(=O)c1ccc(cc1)S(=O)(=O)N(CC1CCCO1)Cc1ccccn1
Show InChI InChI=1S/C24H33N3O5S2/c1-2-21-9-4-6-16-27(21)34(30,31)24-13-11-23(12-14-24)33(28,29)26(19-22-10-7-17-32-22)18-20-8-3-5-15-25-20/h3,5,8,11-15,21-22H,2,4,6-7,9-10,16-19H2,1H3
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Emory University Molecular Libraries Screening Center

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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50226
PNG
((4Z)-1-(3-fluorophenyl)-4-(2-ketoindolin-3-ylidene...)
Show SMILES Fc1cccc(c1)N1NC(=O)\C(C1=O)=C1\C(=O)Nc2ccccc12
Show InChI InChI=1S/C17H10FN3O3/c18-9-4-3-5-10(8-9)21-17(24)14(16(23)20-21)13-11-6-1-2-7-12(11)19-15(13)22/h1-8H,(H,19,22)(H,20,23)/b14-13-
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Emory University Molecular Libraries Screening Center

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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM48726
PNG
(4-(7,8-Dimethoxy-1-methyl-3-phenyl-3H-pyrazolo[3,4...)
Show SMILES COc1cc2c(nc3n(nc(C)c3c2cc1OC)-c1ccccc1)-c1ccc(O)cc1
Show InChI InChI=1S/C25H21N3O3/c1-15-23-19-13-21(30-2)22(31-3)14-20(19)24(16-9-11-18(29)12-10-16)26-25(23)28(27-15)17-7-5-4-6-8-17/h4-14,29H,1-3H3
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Emory University Molecular Libraries Screening Center

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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM47259
PNG
(4-Isopropyl-9-thioxo-2,3,9,10-tetrahydro-1H,8H-6-t...)
Show SMILES CC(C)c1nc2sc3c([nH]c(=S)[nH]c3=O)c2c2CCCc12
Show InChI InChI=1S/C15H15N3OS2/c1-6(2)10-8-5-3-4-7(8)9-11-12(21-14(9)16-10)13(19)18-15(20)17-11/h6H,3-5H2,1-2H3,(H2,17,18,19,20)
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Emory University Molecular Libraries Screening Center

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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50296
PNG
(2-[(4E)-2,5-diketo-4-[(5-methyl-2-furyl)methylene]...)
Show SMILES Cc1ccc(\C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)o1
Show InChI InChI=1S/C18H17N3O4/c1-11-4-3-5-13(8-11)19-16(22)10-21-17(23)15(20-18(21)24)9-14-7-6-12(2)25-14/h3-9H,10H2,1-2H3,(H,19,22)(H,20,24)/b15-9+
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Emory University Molecular Libraries Screening Center

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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50329
PNG
(MLS000665382 | N-[4-(dimethylamino)phenyl]-4-(3-me...)
Show SMILES CN(C)c1ccc(NC(=O)CCCOc2cccc(C)c2)cc1
Show InChI InChI=1S/C19H24N2O2/c1-15-6-4-7-18(14-15)23-13-5-8-19(22)20-16-9-11-17(12-10-16)21(2)3/h4,6-7,9-12,14H,5,8,13H2,1-3H3,(H,20,22)
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Emory University Molecular Libraries Screening Center

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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM32311
PNG
(MLS000390291 | SMR000259554 | cid_7125637)
Show SMILES Nc1c(sc2nc3\C(CCc3c(-c3ccco3)c12)=C/c1ccco1)C(=O)NC1CC1
Show InChI InChI=1S/C23H19N3O3S/c24-19-18-17(16-4-2-10-29-16)15-8-5-12(11-14-3-1-9-28-14)20(15)26-23(18)30-21(19)22(27)25-13-6-7-13/h1-4,9-11,13H,5-8,24H2,(H,25,27)/b12-11-
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Emory University Molecular Libraries Screening Center

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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50357
PNG
(3-(1-phenyl-2-benzimidazolyl)propanoic acid [2-[4-...)
Show SMILES CCN(C(C)C)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1
Show InChI InChI=1S/C29H32N4O3/c1-4-32(21(2)3)23-16-14-22(15-17-23)30-28(34)20-36-29(35)19-18-27-31-25-12-8-9-13-26(25)33(27)24-10-6-5-7-11-24/h5-17,21H,4,18-20H2,1-3H3,(H,30,34)
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Emory University Molecular Libraries Screening Center

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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50374
PNG
(2-(4-chlorophenyl)-N'-[(1-ethyl-3,5-dimethyl-1...)
Show SMILES CCn1nc(C)c(C=NNC(=O)Cc2ccc(Cl)cc2)c1C |w:8.8|
Show InChI InChI=1S/C16H19ClN4O/c1-4-21-12(3)15(11(2)20-21)10-18-19-16(22)9-13-5-7-14(17)8-6-13/h5-8,10H,4,9H2,1-3H3,(H,19,22)
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Emory University Molecular Libraries Screening Center

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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50378
PNG
((E)-N-[4-(dimethylamino)phenyl]-3-(5-methyl-2-fura...)
Show SMILES CN(C)c1ccc(NC(=O)\C=C\c2ccc(C)o2)cc1
Show InChI InChI=1S/C16H18N2O2/c1-12-4-9-15(20-12)10-11-16(19)17-13-5-7-14(8-6-13)18(2)3/h4-11H,1-3H3,(H,17,19)/b11-10+
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50417
PNG
(3-hydroxy-2-[(3-methoxyphenyl)-(2-pyridylamino)met...)
Show SMILES COc1cccc(c1)C(Nc1ccccn1)c1oc(CO)cc(=O)c1O
Show InChI InChI=1S/C19H18N2O5/c1-25-13-6-4-5-12(9-13)17(21-16-7-2-3-8-20-16)19-18(24)15(23)10-14(11-22)26-19/h2-10,17,22,24H,11H2,1H3,(H,20,21)
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50442
PNG
((8-methyl-5H-pyrimid[5,4-b]indol-4-yl)-[(2,4,5-tri...)
Show SMILES COc1cc(OC)c(OC)cc1CN=Nc1ncnc2c3cc(C)ccc3[nH]c12 |w:14.15|
Show InChI InChI=1S/C21H21N5O3/c1-12-5-6-15-14(7-12)19-20(25-15)21(23-11-22-19)26-24-10-13-8-17(28-3)18(29-4)9-16(13)27-2/h5-9,11,25H,10H2,1-4H3
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM46235
PNG
(4-[[2-bromanyl-4-[(E)-2-cyano-2-(3-fluorophenyl)et...)
Show SMILES OC(=O)c1ccc(COc2ccc(\C=C(\C#N)c3cccc(F)c3)cc2Br)cc1
Show InChI InChI=1S/C23H15BrFNO3/c24-21-11-16(10-19(13-26)18-2-1-3-20(25)12-18)6-9-22(21)29-14-15-4-7-17(8-5-15)23(27)28/h1-12H,14H2,(H,27,28)/b19-10-
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50486
PNG
((2-methoxy-4-methylsulfanyl-phenyl)-(4-phenylpiper...)
Show SMILES COc1cc(SC)ccc1C(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C19H22N2O2S/c1-23-18-14-16(24-2)8-9-17(18)19(22)21-12-10-20(11-13-21)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50532
PNG
((6E)-4-nitro-6-[[(3-nitrophenyl)hydrazo]methyliden...)
Show SMILES [O-][N+](=O)c1cccc(c1)N=[NH+]C[c-]1cc(ccc1=O)[N+]([O-])=O |w:9.9|
Show InChI InChI=1S/C13H9N4O5/c18-13-5-4-12(17(21)22)6-9(13)8-14-15-10-2-1-3-11(7-10)16(19)20/h1-7H,8H2/q-1/p+1
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM48879
PNG
(MLS000660477 | N-(4-acetylphenyl)-2-(2-nitrothioph...)
Show SMILES CC(=O)c1ccc(NC(=O)CSc2ccsc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C14H12N2O4S2/c1-9(17)10-2-4-11(5-3-10)15-13(18)8-22-12-6-7-21-14(12)16(19)20/h2-7H,8H2,1H3,(H,15,18)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50556
PNG
(4-[4-(2-thiophen-2-yl-4-quinazolinyl)-1-piperaziny...)
Show SMILES Oc1ccc(cc1)N1CCN(CC1)c1nc(nc2ccccc12)-c1cccs1
Show InChI InChI=1S/C22H20N4OS/c27-17-9-7-16(8-10-17)25-11-13-26(14-12-25)22-18-4-1-2-5-19(18)23-21(24-22)20-6-3-15-28-20/h1-10,15,27H,11-14H2
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50008
PNG
(2-[[4-amino-5-[[4-(dimethylamino)anilino]-oxomethy...)
Show SMILES CCOC(=O)CSc1nc(N)c(s1)C(=O)Nc1ccc(cc1)N(C)C
Show InChI InChI=1S/C16H20N4O3S2/c1-4-23-12(21)9-24-16-19-14(17)13(25-16)15(22)18-10-5-7-11(8-6-10)20(2)3/h5-8H,4,9,17H2,1-3H3,(H,18,22)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50303396
PNG
(2-(benzo[d][1,3]dioxol-5-ylmethylamino)-2-oxoethyl...)
Show SMILES O=C(COC(=O)c1cc(nc2ccccc12)-c1ccco1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C24H18N2O6/c27-23(25-12-15-7-8-21-22(10-15)32-14-31-21)13-30-24(28)17-11-19(20-6-3-9-29-20)26-18-5-2-1-4-16(17)18/h1-11H,12-14H2,(H,25,27)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM45345
PNG
(2,3-bis(2-furanyl)quinoxaline | 2,3-bis(2-furyl)qu...)
Show SMILES c1coc(c1)-c1nc2ccccc2nc1-c1ccco1
Show InChI InChI=1S/C16H10N2O2/c1-2-6-12-11(5-1)17-15(13-7-3-9-19-13)16(18-12)14-8-4-10-20-14/h1-10H
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM34336
PNG
(2-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-pheny...)
Show SMILES O=c1n(sc2ccccc12)-c1cc(ccc1N1CCOCC1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C21H23N3O5S2/c25-21-17-3-1-2-4-20(17)30-24(21)19-15-16(31(26,27)23-9-13-29-14-10-23)5-6-18(19)22-7-11-28-12-8-22/h1-6,15H,7-14H2
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50044
PNG
(4-{[2-(phenylthio)acetyl]amino}phenyl acetate | ML...)
Show SMILES CC(=O)Oc1ccc(NC(=O)CSc2ccccc2)cc1
Show InChI InChI=1S/C16H15NO3S/c1-12(18)20-14-9-7-13(8-10-14)17-16(19)11-21-15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,17,19)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50054
PNG
(2-(2-furanyl)-3-(3-pyridinyl)-4-quinazolinone | 2-...)
Show SMILES O=c1n(-c2cccnc2)c(nc2ccccc12)-c1ccco1
Show InChI InChI=1S/C17H11N3O2/c21-17-13-6-1-2-7-14(13)19-16(15-8-4-10-22-15)20(17)12-5-3-9-18-11-12/h1-11H
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM29643
PNG
((6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g...)
Show SMILES CN1CCc2cccc-3c2[C@@H]1Cc1ccc(O)c(O)c-31
Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m0/s1
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM43363
PNG
(2,5-bis(chloranyl)-3-piperidin-1-yl-6-(2-piperidin...)
Show SMILES ClC1=C(N2CCCCC2)C(=O)C(Cl)=C(c2cnc(s2)N2CCCCC2)C1=O |c:1,t:13|
Show InChI InChI=1S/C19H21Cl2N3O2S/c20-14-13(12-11-22-19(27-12)24-9-5-2-6-10-24)17(25)15(21)16(18(14)26)23-7-3-1-4-8-23/h11H,1-10H2
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM33071
PNG
(2,3-Di-furan-2-yl-quinoxaline-6-carboxylic acid (2...)
Show SMILES OCCNC(=O)c1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C19H15N3O4/c23-8-7-20-19(24)12-5-6-13-14(11-12)22-18(16-4-2-10-26-16)17(21-13)15-3-1-9-25-15/h1-6,9-11,23H,7-8H2,(H,20,24)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM48878
PNG
(4-((3E)-3-{[5-(4-nitrophenyl)-2-furyl]methylene}-2...)
Show SMILES OC(=O)c1ccc(cc1)N1C(=O)\C(=C\c2ccc(o2)-c2ccc(cc2)[N+]([O-])=O)C=C1c1ccccc1 |c:31|
Show InChI InChI=1S/C28H18N2O6/c31-27-21(16-24-14-15-26(36-24)19-6-12-23(13-7-19)30(34)35)17-25(18-4-2-1-3-5-18)29(27)22-10-8-20(9-11-22)28(32)33/h1-17H,(H,32,33)/b21-16+
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50672
PNG
(3-[2-[1-(10H-phenothiazin-2-yl)ethylidene]hydrazin...)
Show SMILES CC(N=Nc1cccc(c1)C(O)=O)c1ccc2Sc3ccccc3Nc2c1 |w:2.1|
Show InChI InChI=1S/C21H17N3O2S/c1-13(23-24-16-6-4-5-15(11-16)21(25)26)14-9-10-20-18(12-14)22-17-7-2-3-8-19(17)27-20/h2-13,22H,1H3,(H,25,26)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50028
PNG
(4-[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-diketo-...)
Show SMILES CCCCN(CC)CCNc1c(N2CCN(CC2)C(=O)OCC)c(=O)c1=O
Show InChI InChI=1S/C19H32N4O4/c1-4-7-9-21(5-2)10-8-20-15-16(18(25)17(15)24)22-11-13-23(14-12-22)19(26)27-6-3/h20H,4-14H2,1-3H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50149
PNG
(MLS000561155 | N-[4-methyl-5-[2-(o-anisidino)thiaz...)
Show SMILES COc1ccccc1Nc1nc(cs1)-c1sc(NC(=O)c2ccc(cc2)[N+]([O-])=O)nc1C
Show InChI InChI=1S/C21H17N5O4S2/c1-12-18(16-11-31-20(24-16)23-15-5-3-4-6-17(15)30-2)32-21(22-12)25-19(27)13-7-9-14(10-8-13)26(28)29/h3-11H,1-2H3,(H,23,24)(H,22,25,27)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM46746
PNG
(1-(1,2,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2ccc3snnc3c2)cc1
Show InChI InChI=1S/C15H15N5OS/c1-20(2)12-6-3-10(4-7-12)16-15(21)17-11-5-8-14-13(9-11)18-19-22-14/h3-9H,1-2H3,(H2,16,17,21)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50379
PNG
(MLS000662732 | N-[4-(dimethylamino)phenyl]carbamic...)
Show SMILES CCCCOC(=O)Nc1ccc(cc1)N(C)C
Show InChI InChI=1S/C13H20N2O2/c1-4-5-10-17-13(16)14-11-6-8-12(9-7-11)15(2)3/h6-9H,4-5,10H2,1-3H3,(H,14,16)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50461
PNG
(1-[2-[(2-fluorophenyl)methoxy]phenyl]-N-methyl-met...)
Show SMILES CNCc1ccccc1OCc1ccccc1F
Show InChI InChI=1S/C15H16FNO/c1-17-10-12-6-3-5-9-15(12)18-11-13-7-2-4-8-14(13)16/h2-9,17H,10-11H2,1H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM46190
PNG
(1-[2,3-bis(2-furanyl)-6-quinoxalinyl]-3-(2-hydroxy...)
Show SMILES OCCNC(=O)Nc1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C19H16N4O4/c24-8-7-20-19(25)21-12-5-6-13-14(11-12)23-18(16-4-2-10-27-16)17(22-13)15-3-1-9-26-15/h1-6,9-11,24H,7-8H2,(H2,20,21,25)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50436
PNG
(3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione |...)
Show SMILES CCc1c(C)nc2ccc(OC)cc2c1S
Show InChI InChI=1S/C13H15NOS/c1-4-10-8(2)14-12-6-5-9(15-3)7-11(12)13(10)16/h5-7H,4H2,1-3H3,(H,14,16)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50622
PNG
(2-(phenylcarbonyl)cyclohexan-1-one | 2-Benzoyl-cyc...)
Show SMILES O=C(C1CCCCC1=O)c1ccccc1
Show InChI InChI=1S/C13H14O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM48874
PNG
((5E)-1-(4-methoxyphenyl)-5-[(2E)-3-(2-nitrophenyl)...)
Show SMILES COc1ccc(cc1)N1C(=S)NC(=O)C(=CC=Cc2ccccc2[N+]([O-])=O)C1=O |w:15.16,17.18|
Show InChI InChI=1S/C20H15N3O5S/c1-28-15-11-9-14(10-12-15)22-19(25)16(18(24)21-20(22)29)7-4-6-13-5-2-3-8-17(13)23(26)27/h2-12H,1H3,(H,21,24,29)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM37724
PNG
((5Z)-5-{[4-(dimethylamino)phenyl]imino}-1,4-dimeth...)
Show SMILES CN(C)c1ccc(cc1)\N=C1/C(C)=C(C#N)C(=O)N(C)C1=O |t:13|
Show InChI InChI=1S/C16H16N4O2/c1-10-13(9-17)15(21)20(4)16(22)14(10)18-11-5-7-12(8-6-11)19(2)3/h5-8H,1-4H3/b18-14+
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM43393
PNG
((5Z)-2-azanylidene-5-[[5-(3-chlorophenyl)furan-2-y...)
Show SMILES Clc1cccc(c1)-c1ccc(\C=C2/SC(=N)N(C2=O)c2nccs2)o1
Show InChI InChI=1S/C17H10ClN3O2S2/c18-11-3-1-2-10(8-11)13-5-4-12(23-13)9-14-15(22)21(16(19)25-14)17-20-6-7-24-17/h1-9,19H/b14-9-,19-16?
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM44504
PNG
(2-chloro-5-[5-[(E)-(5-cyano-2,6-diketo-4-methyl-3-...)
Show SMILES CCOC(=O)c1cc(ccc1Cl)-c1ccc(\C=C2\C(=O)NC(=O)C(C#N)=C2C)o1 |c:26|
Show InChI InChI=1S/C21H15ClN2O5/c1-3-28-21(27)15-8-12(4-6-17(15)22)18-7-5-13(29-18)9-14-11(2)16(10-23)20(26)24-19(14)25/h4-9H,3H2,1-2H3,(H,24,25,26)/b14-9+
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50482
PNG
((5Z)-5-(3-bromo-4,5-dihydroxy-benzylidene)-2-(p-to...)
Show SMILES Cc1ccc(cc1)C1=NC(=O)\C(S1)=C\c1cc(O)c(O)c(Br)c1 |t:8|
Show InChI InChI=1S/C17H12BrNO3S/c1-9-2-4-11(5-3-9)17-19-16(22)14(23-17)8-10-6-12(18)15(21)13(20)7-10/h2-8,20-21H,1H3/b14-8-
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM40838
PNG
(7-[(3,5-dimethoxy-4-oxidanyl-phenyl)-(pyridin-2-yl...)
Show SMILES COc1cc(cc(OC)c1O)C(Nc1ccccn1)c1ccc2ccc(C)nc2c1O
Show InChI InChI=1S/C24H23N3O4/c1-14-7-8-15-9-10-17(23(28)22(15)26-14)21(27-20-6-4-5-11-25-20)16-12-18(30-2)24(29)19(13-16)31-3/h4-13,21,28-29H,1-3H3,(H,25,27)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
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