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7 similar compounds to monomer 50169085

Compile data set for download or QSAR
Wt: 322.7
BDBM50169068
Wt: 336.3
BDBM50169063
Wt: 329.8
BDBM50169072
Wt: 779.8
BDBM50169087
Wt: 612.4
BDBM50169091
Wt: 715.7
BDBM50169088
Wt: 612.4
BDBM50169093

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50169068,50169063,50169072,50169087,50169091,50169088,50169093   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50169088
PNG
(CHEMBL3806032)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccc(Oc3cc(C[C@H](NC(=O)OCc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N1)ccc3[N+]([O-])=O)cc2)C=O
Show InChI InChI=1S/C38H45N5O9/c1-23(2)16-28(21-44)39-35(45)31-18-25-10-13-29(14-11-25)52-34-20-27(12-15-33(34)43(49)50)19-32(37(47)40-30(17-24(3)4)36(46)41-31)42-38(48)51-22-26-8-6-5-7-9-26/h5-15,20-21,23-24,28,30-32H,16-19,22H2,1-4H3,(H,39,45)(H,40,47)(H,41,46)(H,42,48)/t28-,30-,31-,32-/m0/s1
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2.03E+3n/an/an/an/an/an/an/an/a



Whitman College

Curated by ChEMBL


Assay Description
Inhibition of m-calpain (unknown origin) using Suc-LY-AMC as substrate by fluorometric assay


ACS Med Chem Lett 7: 250-5 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00401
BindingDB Entry DOI: 10.7270/Q2222WPD
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50169087
PNG
(CHEMBL3805992)
Show SMILES COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(c(Oc4ccc(C[C@H](NC2=O)C(=O)N[C@@H](CC(C)C)C=O)cc4)c3)[N+]([O-])=O)NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C42H45N5O10/c1-26(2)19-31(24-48)43-39(49)34-20-28-11-16-33(17-12-28)57-38-23-30(13-18-37(38)47(53)54)22-36(46-42(52)56-25-29-7-5-4-6-8-29)41(51)45-35(40(50)44-34)21-27-9-14-32(55-3)15-10-27/h4-18,23-24,26,31,34-36H,19-22,25H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)/t31-,34-,35-,36-/m0/s1
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2.98E+3n/an/an/an/an/an/an/an/a



Whitman College

Curated by ChEMBL


Assay Description
Inhibition of m-calpain (unknown origin) using Suc-LY-AMC as substrate by fluorometric assay


ACS Med Chem Lett 7: 250-5 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00401
BindingDB Entry DOI: 10.7270/Q2222WPD
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50169088
PNG
(CHEMBL3806032)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccc(Oc3cc(C[C@H](NC(=O)OCc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N1)ccc3[N+]([O-])=O)cc2)C=O
Show InChI InChI=1S/C38H45N5O9/c1-23(2)16-28(21-44)39-35(45)31-18-25-10-13-29(14-11-25)52-34-20-27(12-15-33(34)43(49)50)19-32(37(47)40-30(17-24(3)4)36(46)41-31)42-38(48)51-22-26-8-6-5-7-9-26/h5-15,20-21,23-24,28,30-32H,16-19,22H2,1-4H3,(H,39,45)(H,40,47)(H,41,46)(H,42,48)/t28-,30-,31-,32-/m0/s1
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3.05E+3n/an/an/an/an/an/an/an/a



Whitman College

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B using Cbz-RR-AMC as substrate by fluorometric assay


ACS Med Chem Lett 7: 250-5 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00401
BindingDB Entry DOI: 10.7270/Q2222WPD
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50169087
PNG
(CHEMBL3805992)
Show SMILES COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(c(Oc4ccc(C[C@H](NC2=O)C(=O)N[C@@H](CC(C)C)C=O)cc4)c3)[N+]([O-])=O)NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C42H45N5O10/c1-26(2)19-31(24-48)43-39(49)34-20-28-11-16-33(17-12-28)57-38-23-30(13-18-37(38)47(53)54)22-36(46-42(52)56-25-29-7-5-4-6-8-29)41(51)45-35(40(50)44-34)21-27-9-14-32(55-3)15-10-27/h4-18,23-24,26,31,34-36H,19-22,25H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)/t31-,34-,35-,36-/m0/s1
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3.03E+4n/an/an/an/an/an/an/an/a



Whitman College

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B using Cbz-RR-AMC as substrate by fluorometric assay


ACS Med Chem Lett 7: 250-5 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00401
BindingDB Entry DOI: 10.7270/Q2222WPD
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50169072
PNG
(CHEMBL3806125)
Show SMILES Clc1ccc(Oc2cncc3sc(cc23)C(=O)C2CC2)cc1
Show InChI InChI=1S/C17H12ClNO2S/c18-11-3-5-12(6-4-11)21-14-8-19-9-16-13(14)7-15(22-16)17(20)10-1-2-10/h3-10H,1-2H2
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n/an/a 59n/an/an/an/an/an/a



Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50169063
PNG
(Benzhydryl-[2-(2-methyl-5-nitro-imidazol-1-yl)-eth...)
Show SMILES Cc1ncc(n1CCNC(c1ccccc1)c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C19H20N4O2/c1-15-21-14-18(23(24)25)22(15)13-12-20-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19-20H,12-13H2,1H3
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PubMed
n/an/an/an/a 8.00E+3n/an/an/an/a



Universit£ di Roma La Sapienza

Curated by ChEMBL


Assay Description
Concentration required to inhibit HIV-1 reverse transcriptase activity (wild-type) by 50%


J Med Chem 48: 4378-88 (2005)


Article DOI: 10.1021/jm050273a
BindingDB Entry DOI: 10.7270/Q2TT4RRT
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50169091
PNG
(CHEMBL3805909)
Show SMILES O[C@H](CN1[C@H](CN(Cc2cccc(OC(F)(F)F)c2)c2ccccc12)c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
Show InChI InChI=1S/C27H22F10N2O3/c28-24(29)26(33,34)41-19-8-4-6-17(12-19)22-14-38(13-16-5-3-7-18(11-16)42-27(35,36)37)20-9-1-2-10-21(20)39(22)15-23(40)25(30,31)32/h1-12,22-24,40H,13-15H2/t22-,23-/m1/s1
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n/an/a 3.27E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liqu...


ACS Med Chem Lett 7: 261-5 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00404
BindingDB Entry DOI: 10.7270/Q2X92D7Z
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50169093
PNG
(CHEMBL3805908)
Show SMILES O[C@@H](CN1[C@@H](CN(Cc2cccc(OC(F)(F)F)c2)c2ccccc12)c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
Show InChI InChI=1S/C27H22F10N2O3/c28-24(29)26(33,34)41-19-8-4-6-17(12-19)22-14-38(13-16-5-3-7-18(11-16)42-27(35,36)37)20-9-1-2-10-21(20)39(22)15-23(40)25(30,31)32/h1-12,22-24,40H,13-15H2/t22-,23-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liqu...


ACS Med Chem Lett 7: 261-5 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00404
BindingDB Entry DOI: 10.7270/Q2X92D7Z
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50169068
PNG
(CHEMBL3806291)
Show SMILES NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cnc(F)c2s1
Show InChI InChI=1S/C14H8ClFN2O2S/c15-7-1-3-8(4-2-7)20-10-6-18-13(16)12-9(10)5-11(21-12)14(17)19/h1-6H,(H2,17,19)
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n/an/a 16n/an/an/an/an/an/a



Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair