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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 200.2
BDBM107306
Wt: 183.2
BDBM107307
Wt: 185.3
BDBM107308
Wt: 183.2
BDBM107309
Wt: 201.3
BDBM107312
Wt: 201.3
BDBM107314
Wt: 200.2
BDBM107316
Wt: 412.6
BDBM50203812
Purchase
Wt: 412.4
BDBM50320797
Wt: 426.4
BDBM50320798
Wt: 426.4
BDBM50320806
Wt: 199.2
BDBM107310
Wt: 199.2
BDBM47092
Wt: 267.5
BDBM50191288
Wt: 242.1
BDBM50565194
Displayed 1 to 15 (of 316 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 36 hits in this display   
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
Neuropeptide FF receptor 1


(Homo sapiens (Human))
BDBM50565194
PNG
(CHEMBL4793841)
Show SMILES NC1=NC=C(CN1)c1ccc(Cl)c(Cl)c1 |c:3,t:1|
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1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-FFRF-NH2 from human NPFFR1 expressed in CHO cell membrane by Topcount scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00643
BindingDB Entry DOI: 10.7270/Q2SJ1QC8
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 2


(Homo sapiens (Human))
BDBM50565194
PNG
(CHEMBL4793841)
Show SMILES NC1=NC=C(CN1)c1ccc(Cl)c(Cl)c1 |c:3,t:1|
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37n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-FFRF-NH2 from human NPFFR2 expressed in CHO cell membrane by Topcount scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00643
BindingDB Entry DOI: 10.7270/Q2SJ1QC8
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM50203812
PNG
(CHEMBL221753 | benzethonium hydrochloride | cid_84...)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
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3.60E+3n/an/an/an/an/an/an/an/a



University of Minnesota Health Science Center

Curated by ChEMBL


Assay Description
Displacement of [125]metastin from metastin receptor


J Med Chem 50: 462-71 (2007)


Article DOI: 10.1021/jm0609824
BindingDB Entry DOI: 10.7270/Q2HT2P0K
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM50191288
PNG
(CHEMBL3982697)
Show SMILES Cl.[#7]\[#6](-[#7])=[#7]\[#7]=[#6]\c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C8H8Cl2N4.ClH/c9-6-2-1-5(3-7(6)10)4-13-14-8(11)12;/h1-4H,(H4,11,12,14);1H/b13-4+;
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>5.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]-Kp-10 from human KISS1R expressed in CHO cell membrane by TopCount scintillation counter method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00643
BindingDB Entry DOI: 10.7270/Q2SJ1QC8
More data for this
Ligand-Target Pair
Prolactin-releasing peptide receptor


(Homo sapiens (Human))
BDBM50565194
PNG
(CHEMBL4793841)
Show SMILES NC1=NC=C(CN1)c1ccc(Cl)c(Cl)c1 |c:3,t:1|
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>5.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-PrRP-20 from human PrRP receptor expressed in CHO cell membrane by TopCount scintillation counter method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00643
BindingDB Entry DOI: 10.7270/Q2SJ1QC8
More data for this
Ligand-Target Pair
Prolactin-releasing peptide receptor


(Homo sapiens (Human))
BDBM50191288
PNG
(CHEMBL3982697)
Show SMILES Cl.[#7]\[#6](-[#7])=[#7]\[#7]=[#6]\c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C8H8Cl2N4.ClH/c9-6-2-1-5(3-7(6)10)4-13-14-8(11)12;/h1-4H,(H4,11,12,14);1H/b13-4+;
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>5.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-PrRP-20 from human PrRP receptor expressed in CHO cell membrane by TopCount scintillation counter method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00643
BindingDB Entry DOI: 10.7270/Q2SJ1QC8
More data for this
Ligand-Target Pair
Pyroglutamylated RF-amide peptide receptor


(Homo sapiens (Human))
BDBM50191288
PNG
(CHEMBL3982697)
Show SMILES Cl.[#7]\[#6](-[#7])=[#7]\[#7]=[#6]\c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C8H8Cl2N4.ClH/c9-6-2-1-5(3-7(6)10)4-13-14-8(11)12;/h1-4H,(H4,11,12,14);1H/b13-4+;
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>5.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]-43RFa from human QRFP receptor expressed in CHO cell membrane by TopCount scintillation counter method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00643
BindingDB Entry DOI: 10.7270/Q2SJ1QC8
More data for this
Ligand-Target Pair
Pyroglutamylated RF-amide peptide receptor


(Homo sapiens (Human))
BDBM50565194
PNG
(CHEMBL4793841)
Show SMILES NC1=NC=C(CN1)c1ccc(Cl)c(Cl)c1 |c:3,t:1|
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>5.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]-43RFa from human QRFP receptor expressed in CHO cell membrane by TopCount scintillation counter method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00643
BindingDB Entry DOI: 10.7270/Q2SJ1QC8
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM50565194
PNG
(CHEMBL4793841)
Show SMILES NC1=NC=C(CN1)c1ccc(Cl)c(Cl)c1 |c:3,t:1|
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>5.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]-Kp-10 from human KISS1R expressed in CHO cell membrane by TopCount scintillation counter method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00643
BindingDB Entry DOI: 10.7270/Q2SJ1QC8
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM107307
PNG
(US8592379, 19)
Show SMILES CNC\C=C\[C@@H](CC(C)C)C(C)=O |r|
Show InChI InChI=1S/C11H21NO/c1-9(2)8-11(10(3)13)6-5-7-12-4/h5-6,9,11-12H,7-8H2,1-4H3/b6-5+/t11-/m0/s1
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US Patent
n/an/a 0.120n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM107314
PNG
(US8592379, 36 | US8592379, 37)
Show SMILES CNC[C@@H](O)CC(CC(C)C)C(C)=O |r|
Show InChI InChI=1S/C11H23NO2/c1-8(2)5-10(9(3)13)6-11(14)7-12-4/h8,10-12,14H,5-7H2,1-4H3/t10?,11-/m0/s1
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n/an/a 0.240n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM107306
PNG
(US8592379, 1)
Show SMILES CNCC(=O)N[C@@H](CC(C)C)C(C)=O |r|
Show InChI InChI=1S/C10H20N2O2/c1-7(2)5-9(8(3)13)12-10(14)6-11-4/h7,9,11H,5-6H2,1-4H3,(H,12,14)/t9-/m0/s1
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n/an/a 0.710n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM107308
PNG
(US8592379, 20)
Show SMILES CNCCC[C@@H](CC(C)C)C(C)=O |r|
Show InChI InChI=1S/C11H23NO/c1-9(2)8-11(10(3)13)6-5-7-12-4/h9,11-12H,5-8H2,1-4H3/t11-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM107309
PNG
(US8592379, 21)
Show SMILES CNCCC=C(CC(C)C)C(C)=O |w:4.3|
Show InChI InChI=1S/C11H21NO/c1-9(2)8-11(10(3)13)6-5-7-12-4/h6,9,12H,5,7-8H2,1-4H3
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n/an/a 4.60n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM107312
PNG
(US8592379, 24a/24b | US8592379, 35)
Show SMILES CNC[C@H](O)CC(CC(C)C)C(C)=O |r|
Show InChI InChI=1S/C11H23NO2/c1-8(2)5-10(9(3)13)6-11(14)7-12-4/h8,10-12,14H,5-7H2,1-4H3/t10?,11-/m1/s1
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n/an/a 5.70n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM107314
PNG
(US8592379, 36 | US8592379, 37)
Show SMILES CNC[C@@H](O)CC(CC(C)C)C(C)=O |r|
Show InChI InChI=1S/C11H23NO2/c1-8(2)5-10(9(3)13)6-11(14)7-12-4/h8,10-12,14H,5-7H2,1-4H3/t10?,11-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM107310
PNG
(US8592379, 22 | US8592379, 33)
Show SMILES CNC[C@H](O)\C=C(/CC(C)C)C(C)=O |r|
Show InChI InChI=1S/C11H21NO2/c1-8(2)5-10(9(3)13)6-11(14)7-12-4/h8,10,12H,5-7H2,1-4H3
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n/an/a 32n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM107312
PNG
(US8592379, 24a/24b | US8592379, 35)
Show SMILES CNC[C@H](O)CC(CC(C)C)C(C)=O |r|
Show InChI InChI=1S/C11H23NO2/c1-8(2)5-10(9(3)13)6-11(14)7-12-4/h8,10-12,14H,5-7H2,1-4H3/t10?,11-/m1/s1
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n/an/a 380n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM47092
PNG
(US8592379, 23)
Show SMILES CNC[C@@H](O)\C=C(/CC(C)C)C(C)=O |r|
Show InChI InChI=1S/C11H21NO2/c1-8(2)5-10(9(3)13)6-11(14)7-12-4/h6,8,11-12,14H,5,7H2,1-4H3/b10-6+/t11-/m0/s1
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n/an/a 460n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM50320798
PNG
(CHEMBL1164673 | N-{4-[3-(Aminomethyl)phenyl]-3-cya...)
Show SMILES NCc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C24H18N4O2S/c25-13-15-5-3-6-16(11-15)18-12-20(17-7-1-2-8-21(17)29)27-23(19(18)14-26)28-24(30)22-9-4-10-31-22/h1-12,29H,13,25H2,(H,27,28,30)
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n/an/a 570n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem 18: 3841-59 (2010)


Article DOI: 10.1016/j.bmc.2010.04.036
BindingDB Entry DOI: 10.7270/Q22807S6
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM50320797
PNG
(CHEMBL1164603 | N-[4-(3-Aminophenyl)-3-cyano-6-(2-...)
Show SMILES Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C23H16N4O2S/c24-13-18-17(14-5-3-6-15(25)11-14)12-19(16-7-1-2-8-20(16)28)26-22(18)27-23(29)21-9-4-10-30-21/h1-12,28H,25H2,(H,26,27,29)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem 18: 3841-59 (2010)


Article DOI: 10.1016/j.bmc.2010.04.036
BindingDB Entry DOI: 10.7270/Q22807S6
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM107316
PNG
(US8592379, 26)
Show SMILES CNCC(=O)N[C@H](CC(C)C)C(C)=O |r|
Show InChI InChI=1S/C10H20N2O2/c1-7(2)5-9(8(3)13)12-10(14)6-11-4/h7,9,11H,5-6H2,1-4H3,(H,12,14)/t9-/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
Ubiquitin-conjugating enzyme E2 N


(Homo sapiens (Human))
BDBM50203812
PNG
(CHEMBL221753 | benzethonium hydrochloride | cid_84...)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
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PCBioAssay
n/an/a>2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2X34VX0
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)
BDBM50203812
PNG
(CHEMBL221753 | benzethonium hydrochloride | cid_84...)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Roset...


Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Apoptotic protease-activating factor 1


(Homo sapiens (Human))
BDBM50203812
PNG
(CHEMBL221753 | benzethonium hydrochloride | cid_84...)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
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n/an/a 2.35E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2JS9NZB
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50203812
PNG
(CHEMBL221753 | benzethonium hydrochloride | cid_84...)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
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n/an/a 2.40E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed a...


Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50203812
PNG
(CHEMBL221753 | benzethonium hydrochloride | cid_84...)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
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n/an/a 2.60E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed ...


Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))
BDBM50320806
PNG
(CHEMBL1163805 | N-[4-(3-Aminophenyl)-3-cyano-6-(2-...)
Show SMILES COc1ccccc1-c1cc(-c2cccc(N)c2)c(C#N)c(NC(=O)c2cccs2)n1
Show InChI InChI=1S/C24H18N4O2S/c1-30-21-9-3-2-8-17(21)20-13-18(15-6-4-7-16(26)12-15)19(14-25)23(27-20)28-24(29)22-10-5-11-31-22/h2-13H,26H2,1H3,(H,27,28,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem 18: 3841-59 (2010)


Article DOI: 10.1016/j.bmc.2010.04.036
BindingDB Entry DOI: 10.7270/Q22807S6
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (Human))
BDBM50203812
PNG
(CHEMBL221753 | benzethonium hydrochloride | cid_84...)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
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n/an/a 4.67E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q25M647F
More data for this
Ligand-Target Pair
Apoptotic protease-activating factor 1


(Homo sapiens (Human))
BDBM50203812
PNG
(CHEMBL221753 | benzethonium hydrochloride | cid_84...)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2F18X8S
More data for this
Ligand-Target Pair
Thiosulfate sulfurtransferase


(Homo sapiens)
BDBM50203812
PNG
(CHEMBL221753 | benzethonium hydrochloride | cid_84...)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ...


Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Chaperonin GroEL


(Escherichia coli)
BDBM50203812
PNG
(CHEMBL221753 | benzethonium hydrochloride | cid_84...)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
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n/an/a>2.50E+5n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Escherichia coli GroEL expressed in Escherichia coliDH5alpha incubated for 60 mins using ATP by spectrometric analys...


Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Iron-starvation protein PigA


(Pseudomonas aeruginosa)
BDBM50191288
PNG
(CHEMBL3982697)
Show SMILES Cl.[#7]\[#6](-[#7])=[#7]\[#7]=[#6]\c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C8H8Cl2N4.ClH/c9-6-2-1-5(3-7(6)10)4-13-14-8(11)12;/h1-4H,(H4,11,12,14);1H/b13-4+;
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n/an/an/a 8.40E+3n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching method


J Med Chem 59: 6929-42 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00757
BindingDB Entry DOI: 10.7270/Q26W9D18
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50203812
PNG
(CHEMBL221753 | benzethonium hydrochloride | cid_84...)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
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n/an/an/an/a>8.92E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2QC0233
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 2


(Homo sapiens (Human))
BDBM50191288
PNG
(CHEMBL3982697)
Show SMILES Cl.[#7]\[#6](-[#7])=[#7]\[#7]=[#6]\c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C8H8Cl2N4.ClH/c9-6-2-1-5(3-7(6)10)4-13-14-8(11)12;/h1-4H,(H4,11,12,14);1H/b13-4+;
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n/an/an/an/a 794n/an/an/an/a


TBA

Assay Description
Agonist activity at NPFFR2 (unknown origin) expressed in mouse NIH3T3 cells by receptor selection and amplification technology assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00643
BindingDB Entry DOI: 10.7270/Q2SJ1QC8
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50203812
PNG
(CHEMBL221753 | benzethonium hydrochloride | cid_84...)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
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n/an/an/an/a>9.25E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KK99CT
More data for this
Ligand-Target Pair