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PubMed code 29328660

Compile data set for download or QSAR
Found 8 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))
BDBM50247638
PNG
(CHEMBL4101883)
Show SMILES CC1NN(C)C(C)=C1c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cc(cc2n(C)ccc12)C(O)=O |c:6|
Show InChI InChI=1S/C39H41Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-10-11-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-14-8-13-45(38(47)37(27)46)32-20-25(39(48)49)19-31-29(32)12-15-43(31)5/h10-12,15,17-20,23,42H,7-9,13-14,16H2,1-6H3,(H,48,49)
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<1n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bim binding to human His6-MPB tagged MCL1 expressed in Escherichia coli K-12 by TR-FRET assay


J Med Chem 61: 1276-1284 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01780
BindingDB Entry DOI: 10.7270/Q2B27XQN
More data for this
Ligand-Target Pair
Polyketide synthase Pks13


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50247640
PNG
(CHEMBL4063356)
Show SMILES CCOC(=O)c1c(oc2ccc(O)c(CN3CCC(C)CC3)c12)-c1ccccc1
Show InChI InChI=1S/C24H27NO4/c1-3-28-24(27)22-21-18(15-25-13-11-16(2)12-14-25)19(26)9-10-20(21)29-23(22)17-7-5-4-6-8-17/h4-10,16,26H,3,11-15H2,1-2H3
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n/an/a 260n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis ATCC 25618 H37Rv Pks13 thioesterase domain expressed in Escherichia coli BL21(DE3) using 4-MUH as substrate ...


J Med Chem 61: 1276-1284 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01780
BindingDB Entry DOI: 10.7270/Q2B27XQN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metallo-beta-lactamase VIM-2


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM50247639
PNG
(CHEMBL4068716)
Show SMILES CN1CCN(CC1)NC(=O)CN1C(=S)S\C(=C/c2c(Cl)ccc(Cl)c2Cl)C1=O
Show InChI InChI=1S/C17H17Cl3N4O2S2/c1-22-4-6-23(7-5-22)21-14(25)9-24-16(26)13(28-17(24)27)8-10-11(18)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2,1H3,(H,21,25)/b13-8-
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n/an/a 498n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa metallobeta-lactamase-2 expressed in Escherichia coli by fluorogenic assay


J Med Chem 61: 1276-1284 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01780
BindingDB Entry DOI: 10.7270/Q2B27XQN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly(ADP-ribose) glycohydrolase


(Tetrahymena thermophila)
BDBM50247636
PNG
(CHEMBL4099615)
Show SMILES OC(=O)CCN1C(=S)S\C(C1=O)=C1\C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc12
Show InChI InChI=1S/C21H14Cl2N2O4S2/c22-13-5-3-6-14(23)12(13)10-25-15-7-2-1-4-11(15)17(19(25)28)18-20(29)24(21(30)31-18)9-8-16(26)27/h1-7H,8-10H2,(H,26,27)/b18-17+
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n/an/a 5.80E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Tetrahymena thermophila PARG expressed in Escherichia coli Rosetta2(DE3) after 60 mins


J Med Chem 61: 1276-1284 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01780
BindingDB Entry DOI: 10.7270/Q2B27XQN
More data for this
Ligand-Target Pair
14-3-3 protein zeta/delta


(Homo sapiens)
BDBM50102295
PNG
(4-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethy...)
Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:5.5|
Show InChI InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)
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n/an/a 9.30E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of PRAS40 binding to human GST-tagged 14-3-3 protein zeta/delta expressed in Escherichia coli BL21(DE3) by ELISA


J Med Chem 61: 1276-1284 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01780
BindingDB Entry DOI: 10.7270/Q2B27XQN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cys-loop ligand-gated ion channel


(Dickeya chrysanthemi)
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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n/an/a 1.58E+5n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of Erwinia chrysanthemi N-terminal MBP-fused pentameric ligand gated ion channel expressed in Escherichia coli C43 by electrophysiology me...


J Med Chem 61: 1276-1284 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01780
BindingDB Entry DOI: 10.7270/Q2B27XQN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50247637
PNG
(CHEMBL4069658)
Show SMILES OC(=O)CC(N1C(=S)SC\C1=C1\C(=O)Nc2ccc(Br)cc12)C(O)=O
Show InChI InChI=1S/C15H11BrN2O5S2/c16-6-1-2-8-7(3-6)12(13(21)17-8)10-5-25-15(24)18(10)9(14(22)23)4-11(19)20/h1-3,9H,4-5H2,(H,17,21)(H,19,20)(H,22,23)/b12-10-
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n/an/a 2.12E+5n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Displacement of A633-labeled SMRT-BBD peptide from human BCL6 BTB domain expressed in Escherichia coli by fluorescence polarization assay


J Med Chem 61: 1276-1284 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01780
BindingDB Entry DOI: 10.7270/Q2B27XQN
More data for this
Ligand-Target Pair
Major prion protein


(Mus musculus)
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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n/an/an/an/a 2.00E+3n/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Activity at mouse prion protein expressed in Escherichia coli


J Med Chem 61: 1276-1284 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01780
BindingDB Entry DOI: 10.7270/Q2B27XQN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%