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6 similar compounds to monomer 50192750

Compile data set for download or QSAR
Wt: 323.1
BDBM23447
Purchase
Wt: 396.5
BDBM50028498
Wt: 396.5
BDBM50028500
Wt: 410.5
BDBM50028501
Wt: 444.5
BDBM50028502
Wt: 466.4
BDBM50042478

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 23447,50028498,50028500,50028501,50028502,50042478   
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
Neuraminidase


(Influenza A virus)
BDBM50028498
PNG
(CHEMBL3342462)
Show SMILES CCCCCN([C@H]1CC(=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O)C(O)=O)C(N)=N
Show InChI InChI=1S/C20H36N4O4/c1-5-8-9-10-24(20(21)22)16-11-14(19(26)27)12-17(18(16)23-13(4)25)28-15(6-2)7-3/h12,15-18H,5-11H2,1-4H3,(H3,21,22)(H,23,25)(H,26,27)/t16-,17+,18+/m0/s1
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n/an/a 780n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM23447
PNG
(2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitroph...)
Show SMILES OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
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n/an/a>1.35E+5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate t...


Toxicol Sci 118: 485-500 (2010)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50028501
PNG
(CHEMBL3342465)
Show SMILES CCC(CC)CN([C@H]1CC(=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O)C(O)=O)C(N)=N
Show InChI InChI=1S/C21H38N4O4/c1-6-14(7-2)12-25(21(22)23)17-10-15(20(27)28)11-18(19(17)24-13(5)26)29-16(8-3)9-4/h11,14,16-19H,6-10,12H2,1-5H3,(H3,22,23)(H,24,26)(H,27,28)/t17-,18+,19+/m0/s1
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n/an/a 950n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50028502
PNG
(CHEMBL3342466)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)N(CCCc1ccccc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C24H36N4O4/c1-4-19(5-2)32-21-15-18(23(30)31)14-20(22(21)27-16(3)29)28(24(25)26)13-9-12-17-10-7-6-8-11-17/h6-8,10-11,15,19-22H,4-5,9,12-14H2,1-3H3,(H3,25,26)(H,27,29)(H,30,31)/t20-,21+,22+/m0/s1
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Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028498
PNG
(CHEMBL3342462)
Show SMILES CCCCCN([C@H]1CC(=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O)C(O)=O)C(N)=N
Show InChI InChI=1S/C20H36N4O4/c1-5-8-9-10-24(20(21)22)16-11-14(19(26)27)12-17(18(16)23-13(4)25)28-15(6-2)7-3/h12,15-18H,5-11H2,1-4H3,(H3,21,22)(H,23,25)(H,26,27)/t16-,17+,18+/m0/s1
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n/an/a 3.62E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028500
PNG
(CHEMBL3342464)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)N(CCC(C)C)C(N)=N)C(O)=O
Show InChI InChI=1S/C20H36N4O4/c1-6-15(7-2)28-17-11-14(19(26)27)10-16(18(17)23-13(5)25)24(20(21)22)9-8-12(3)4/h11-12,15-18H,6-10H2,1-5H3,(H3,21,22)(H,23,25)(H,26,27)/t16-,17+,18+/m0/s1
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n/an/a 2.54E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028501
PNG
(CHEMBL3342465)
Show SMILES CCC(CC)CN([C@H]1CC(=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O)C(O)=O)C(N)=N
Show InChI InChI=1S/C21H38N4O4/c1-6-14(7-2)12-25(21(22)23)17-10-15(20(27)28)11-18(19(17)24-13(5)26)29-16(8-3)9-4/h11,14,16-19H,6-10,12H2,1-5H3,(H3,22,23)(H,24,26)(H,27,28)/t17-,18+,19+/m0/s1
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Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028502
PNG
(CHEMBL3342466)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)N(CCCc1ccccc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C24H36N4O4/c1-4-19(5-2)32-21-15-18(23(30)31)14-20(22(21)27-16(3)29)28(24(25)26)13-9-12-17-10-7-6-8-11-17/h6-8,10-11,15,19-22H,4-5,9,12-14H2,1-3H3,(H3,25,26)(H,27,29)(H,30,31)/t20-,21+,22+/m0/s1
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n/an/a 1.78E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028498
PNG
(CHEMBL3342462)
Show SMILES CCCCCN([C@H]1CC(=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O)C(O)=O)C(N)=N
Show InChI InChI=1S/C20H36N4O4/c1-5-8-9-10-24(20(21)22)16-11-14(19(26)27)12-17(18(16)23-13(4)25)28-15(6-2)7-3/h12,15-18H,5-11H2,1-4H3,(H3,21,22)(H,23,25)(H,26,27)/t16-,17+,18+/m0/s1
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Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028500
PNG
(CHEMBL3342464)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)N(CCC(C)C)C(N)=N)C(O)=O
Show InChI InChI=1S/C20H36N4O4/c1-6-15(7-2)28-17-11-14(19(26)27)10-16(18(17)23-13(5)25)24(20(21)22)9-8-12(3)4/h11-12,15-18H,6-10H2,1-5H3,(H3,21,22)(H,23,25)(H,26,27)/t16-,17+,18+/m0/s1
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Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028501
PNG
(CHEMBL3342465)
Show SMILES CCC(CC)CN([C@H]1CC(=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O)C(O)=O)C(N)=N
Show InChI InChI=1S/C21H38N4O4/c1-6-14(7-2)12-25(21(22)23)17-10-15(20(27)28)11-18(19(17)24-13(5)26)29-16(8-3)9-4/h11,14,16-19H,6-10,12H2,1-5H3,(H3,22,23)(H,24,26)(H,27,28)/t17-,18+,19+/m0/s1
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Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028502
PNG
(CHEMBL3342466)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)N(CCCc1ccccc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C24H36N4O4/c1-4-19(5-2)32-21-15-18(23(30)31)14-20(22(21)27-16(3)29)28(24(25)26)13-9-12-17-10-7-6-8-11-17/h6-8,10-11,15,19-22H,4-5,9,12-14H2,1-3H3,(H3,25,26)(H,27,29)(H,30,31)/t20-,21+,22+/m0/s1
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Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028498
PNG
(CHEMBL3342462)
Show SMILES CCCCCN([C@H]1CC(=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O)C(O)=O)C(N)=N
Show InChI InChI=1S/C20H36N4O4/c1-5-8-9-10-24(20(21)22)16-11-14(19(26)27)12-17(18(16)23-13(4)25)28-15(6-2)7-3/h12,15-18H,5-11H2,1-4H3,(H3,21,22)(H,23,25)(H,26,27)/t16-,17+,18+/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028500
PNG
(CHEMBL3342464)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)N(CCC(C)C)C(N)=N)C(O)=O
Show InChI InChI=1S/C20H36N4O4/c1-6-15(7-2)28-17-11-14(19(26)27)10-16(18(17)23-13(5)25)24(20(21)22)9-8-12(3)4/h11-12,15-18H,6-10H2,1-5H3,(H3,21,22)(H,23,25)(H,26,27)/t16-,17+,18+/m0/s1
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n/an/a 4.88E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028501
PNG
(CHEMBL3342465)
Show SMILES CCC(CC)CN([C@H]1CC(=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O)C(O)=O)C(N)=N
Show InChI InChI=1S/C21H38N4O4/c1-6-14(7-2)12-25(21(22)23)17-10-15(20(27)28)11-18(19(17)24-13(5)26)29-16(8-3)9-4/h11,14,16-19H,6-10,12H2,1-5H3,(H3,22,23)(H,24,26)(H,27,28)/t17-,18+,19+/m0/s1
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Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028502
PNG
(CHEMBL3342466)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)N(CCCc1ccccc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C24H36N4O4/c1-4-19(5-2)32-21-15-18(23(30)31)14-20(22(21)27-16(3)29)28(24(25)26)13-9-12-17-10-7-6-8-11-17/h6-8,10-11,15,19-22H,4-5,9,12-14H2,1-3H3,(H3,25,26)(H,27,29)(H,30,31)/t20-,21+,22+/m0/s1
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Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50042478
PNG
(CHEMBL3353273)
Show SMILES CC(C)Oc1ccc(cc1)C12N(CCN1C(=O)c1ccccc21)C(=O)c1cc(F)c(F)c(F)c1
Show InChI InChI=1S/C26H21F3N2O3/c1-15(2)34-18-9-7-17(8-10-18)26-20-6-4-3-5-19(20)25(33)31(26)12-11-30(26)24(32)16-13-21(27)23(29)22(28)14-16/h3-10,13-15H,11-12H2,1-2H3
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n/an/a 2.40E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced c...


Bioorg Med Chem Lett 25: 690-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.082
BindingDB Entry DOI: 10.7270/Q2HD7X8T
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50028500
PNG
(CHEMBL3342464)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)N(CCC(C)C)C(N)=N)C(O)=O
Show InChI InChI=1S/C20H36N4O4/c1-6-15(7-2)28-17-11-14(19(26)27)10-16(18(17)23-13(5)25)24(20(21)22)9-8-12(3)4/h11-12,15-18H,6-10H2,1-5H3,(H3,21,22)(H,23,25)(H,26,27)/t16-,17+,18+/m0/s1
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n/an/a 370n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 3 hits for monomerid = 23447,50028498,50028500,50028501,50028502,50042478
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Transcriptional Regulator TtgR

(Pseudomonas putida)
BDBM23447
JPEG
(2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitroph...)
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MMDB
PC cid
PC sid
PDB
-6.646.74-13.44.80730



Estacion Experimental del Zaidin





J Biol Chem 281: 7102-9 (2006)

Transcriptional Regulator TtgR

(Pseudomonas putida)
BDBM23447
JPEG
(2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitroph...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-6.879.41-16.34.96730



Estacion Experimental del Zaidin





J Biol Chem 281: 7102-9 (2006)

Transcriptional Regulator TtgR-DNA

(Pseudomonas putida)
BDBM23447
JPEG
(2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitroph...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-6.374.91-11.34.60730



Estacion Experimental del Zaidin





J Biol Chem 281: 7102-9 (2006)