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9 similar compounds to monomer 50158621

Compile data set for download or QSAR
Wt: 804.8
BDBM3880
Purchase
Wt: 817.9
BDBM3883
Wt: 634.7
BDBM50093011
Wt: 804.8
BDBM50093017
Wt: 362.4
BDBM50145849
Wt: 312.3
BDBM50145851
Wt: 354.3
BDBM50145858
Wt: 313.3
BDBM50093027
Wt: 394.4
BDBM50093028

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 3880,3883,50093011,50093017,50145849,50145851,50145858,50093027,50093028   
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
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50093027
PNG
(CHEMBL3586482)
Show SMILES OC(=O)CSC(=O)[C@@H]1CCCN1C(=O)Cc1cccs1
Show InChI InChI=1S/C35H46N4O9/c1-5-21(4)30(36-27(40)13-14-28(41)42)32(44)37-29(20(2)3)33(45)39-18-24(17-26(39)31(43)38-35(15-16-35)34(46)47)48-19-23-11-8-10-22-9-6-7-12-25(22)23/h6-12,20-21,24,26,29-30H,5,13-19H2,1-4H3,(H,36,40)(H,37,44)(H,38,43)(H,41,42)(H,46,47)/t21?,24-,26+,29+,30+/m1/s1
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870n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mi...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093011
PNG
(1-((2S,4R)-1-((S)-2-((S)-2-acetamido-2-cyclohexyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C35H46N4O7/c1-21(2)29(37-32(42)30(36-22(3)40)24-11-5-4-6-12-24)33(43)39-19-26(18-28(39)31(41)38-35(16-17-35)34(44)45)46-20-25-14-9-13-23-10-7-8-15-27(23)25/h7-10,13-15,21,24,26,28-30H,4-6,11-12,16-20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t26-,28+,29+,30+/m1/s1
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n/an/a 390n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3 protease


J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093011
PNG
(1-((2S,4R)-1-((S)-2-((S)-2-acetamido-2-cyclohexyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C35H46N4O7/c1-21(2)29(37-32(42)30(36-22(3)40)24-11-5-4-6-12-24)33(43)39-19-26(18-28(39)31(41)38-35(16-17-35)34(44)45)46-20-25-14-9-13-23-10-7-8-15-27(23)25/h7-10,13-15,21,24,26,28-30H,4-6,11-12,16-20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t26-,28+,29+,30+/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against hepatitis C virus NS3 protease


J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50093027
PNG
(CHEMBL3586482)
Show SMILES OC(=O)CSC(=O)[C@@H]1CCCN1C(=O)Cc1cccs1
Show InChI InChI=1S/C35H46N4O9/c1-5-21(4)30(36-27(40)13-14-28(41)42)32(44)37-29(20(2)3)33(45)39-18-24(17-26(39)31(43)38-35(15-16-35)34(46)47)48-19-23-11-8-10-22-9-6-7-12-25(22)23/h6-12,20-21,24,26,29-30H,5,13-19H2,1-4H3,(H,36,40)(H,37,44)(H,38,43)(H,41,42)(H,46,47)/t21?,24-,26+,29+,30+/m1/s1
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n/an/a 450n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50093028
PNG
(CHEMBL3586483)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)c1cnn2cccnc12)-c1ccccc1
Show InChI InChI=1S/C36H50N4O9/c1-6-11-27(36(47)48)37-33(44)28-18-25(49-20-24-14-10-13-23-12-8-9-15-26(23)24)19-40(28)35(46)31(21(3)4)39-34(45)32(22(5)7-2)38-29(41)16-17-30(42)43/h8-10,12-15,21-22,25,27-28,31-32H,6-7,11,16-20H2,1-5H3,(H,37,44)(H,38,41)(H,39,45)(H,42,43)(H,47,48)/t22?,25-,27+,28+,31+,32+/m1/s1
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n/an/a 690n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-CO...


ACS Med Chem Lett 6: 677-82 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00106
BindingDB Entry DOI: 10.7270/Q2G73GGK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145849
PNG
(CHEMBL3764690)
Show SMILES Cc1ccc(cc1)C(=O)c1sc2cc(O)ccc2c1-c1ccc(F)cc1
Show InChI InChI=1S/C22H15FO2S/c1-13-2-4-15(5-3-13)21(25)22-20(14-6-8-16(23)9-7-14)18-11-10-17(24)12-19(18)26-22/h2-12,24H,1H3
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n/an/an/an/a 717n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145851
PNG
(CHEMBL3764503)
Show SMILES Oc1ccc2c(c(sc2c1)C(=O)C1CC1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H13FO2S/c19-12-5-3-10(4-6-12)16-14-8-7-13(20)9-15(14)22-18(16)17(21)11-1-2-11/h3-9,11,20H,1-2H2
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n/an/an/an/a 14n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145858
PNG
(CHEMBL3764615)
Show SMILES Oc1ccc2c(c(Oc3ccc(F)cc3)sc2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H12F2O2S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,23H
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n/an/an/an/a 37n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093011
PNG
(1-((2S,4R)-1-((S)-2-((S)-2-acetamido-2-cyclohexyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C35H46N4O7/c1-21(2)29(37-32(42)30(36-22(3)40)24-11-5-4-6-12-24)33(43)39-19-26(18-28(39)31(41)38-35(16-17-35)34(44)45)46-20-25-14-9-13-23-10-7-8-15-27(23)25/h7-10,13-15,21,24,26,28-30H,4-6,11-12,16-20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t26-,28+,29+,30+/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093017
PNG
((S)-2-{[(2S,4S)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C38H56N6O13/c1-7-12-25(38(55)56)40-35(52)28-15-24(57-19-23-13-10-9-11-14-23)18-44(28)37(54)31(20(3)4)42-36(53)32(21(5)8-2)43-34(51)27(17-30(48)49)41-33(50)26(16-29(46)47)39-22(6)45/h9-11,13-14,20-21,24-28,31-32H,7-8,12,15-19H2,1-6H3,(H,39,45)(H,40,52)(H,41,50)(H,42,53)(H,43,51)(H,46,47)(H,48,49)(H,55,56)/t21-,24-,25-,26-,27-,28-,31-,32-/m0/s1
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n/an/a 2.06E+5n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM3880
PNG
((2S)-2-{[(2S,4R)-4-(benzyloxy)-1-[(2S)-2-[(2S)-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C38H56N6O13/c1-7-12-25(38(55)56)40-35(52)28-15-24(57-19-23-13-10-9-11-14-23)18-44(28)37(54)31(20(3)4)42-36(53)32(21(5)8-2)43-34(51)27(17-30(48)49)41-33(50)26(16-29(46)47)39-22(6)45/h9-11,13-14,20-21,24-28,31-32H,7-8,12,15-19H2,1-6H3,(H,39,45)(H,40,52)(H,41,50)(H,42,53)(H,43,51)(H,46,47)(H,48,49)(H,55,56)/t21-,24+,25-,26-,27-,28-,31-,32-/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50093011
PNG
(1-((2S,4R)-1-((S)-2-((S)-2-acetamido-2-cyclohexyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C35H46N4O7/c1-21(2)29(37-32(42)30(36-22(3)40)24-11-5-4-6-12-24)33(43)39-19-26(18-28(39)31(41)38-35(16-17-35)34(44)45)46-20-25-14-9-13-23-10-7-8-15-27(23)25/h7-10,13-15,21,24,26,28-30H,4-6,11-12,16-20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t26-,28+,29+,30+/m1/s1
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n/an/a>6.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human leukocyte elastase (HLE)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093011
PNG
(1-((2S,4R)-1-((S)-2-((S)-2-acetamido-2-cyclohexyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C35H46N4O7/c1-21(2)29(37-32(42)30(36-22(3)40)24-11-5-4-6-12-24)33(43)39-19-26(18-28(39)31(41)38-35(16-17-35)34(44)45)46-20-25-14-9-13-23-10-7-8-15-27(23)25/h7-10,13-15,21,24,26,28-30H,4-6,11-12,16-20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t26-,28+,29+,30+/m1/s1
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n/an/a 5.40E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3 protease


J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus)
BDBM3880
PNG
((2S)-2-{[(2S,4R)-4-(benzyloxy)-1-[(2S)-2-[(2S)-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C38H56N6O13/c1-7-12-25(38(55)56)40-35(52)28-15-24(57-19-23-13-10-9-11-14-23)18-44(28)37(54)31(20(3)4)42-36(53)32(21(5)8-2)43-34(51)27(17-30(48)49)41-33(50)26(16-29(46)47)39-22(6)45/h9-11,13-14,20-21,24-28,31-32H,7-8,12,15-19H2,1-6H3,(H,39,45)(H,40,52)(H,41,50)(H,42,53)(H,43,51)(H,46,47)(H,48,49)(H,55,56)/t21-,24+,25-,26-,27-,28-,31-,32-/m0/s1
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n/an/a 7.00E+3n/an/an/an/a7.523



Boehringer Ingelheim (Canada) Ltd.



Assay Description
The enzymatic assay was performed in assay buffer containing the enzyme complex (protease and NS4A-derived peptide), substrate DDIVPCSMSYTW/biotin-DD...


J Med Chem 47: 3788-99 (2004)


Article DOI: 10.1021/jm049864b
BindingDB Entry DOI: 10.7270/Q2125QTZ
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus)
BDBM3883
PNG
((4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccccc1)C(N)=O
Show InChI InChI=1S/C39H59N7O12/c1-7-12-26(34(40)52)42-37(55)29-17-25(58-20-24-13-10-9-11-14-24)19-46(29)39(57)32(21(3)4)44-38(56)33(22(5)8-2)45-35(53)27(15-16-30(48)49)43-36(54)28(18-31(50)51)41-23(6)47/h9-11,13-14,21-22,25-29,32-33H,7-8,12,15-20H2,1-6H3,(H2,40,52)(H,41,47)(H,42,55)(H,43,54)(H,44,56)(H,45,53)(H,48,49)(H,50,51)/t22-,25+,26-,27+,28-,29-,32-,33-/m0/s1
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n/an/a 2.60E+4n/an/an/an/a7.523



Boehringer Ingelheim (Canada) Ltd.



Assay Description
The enzymatic assay was performed in assay buffer containing the enzyme complex (protease and NS4A-derived peptide), substrate DDIVPCSMSYTW/biotin-DD...


J Med Chem 47: 3788-99 (2004)


Article DOI: 10.1021/jm049864b
BindingDB Entry DOI: 10.7270/Q2125QTZ
More data for this
Ligand-Target Pair