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BDBM50170723 1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide)::CHEMBL790::CHLORHEXIDINE::N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]::N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide

SMILES: NC(NC(N)=Nc1ccc(Cl)cc1)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1

InChI Key: InChIKey=GHXZTYHSJHQHIJ-UHFFFAOYSA-N

Data: 2 KI  7 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50170723   
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
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50170723
PNG
(1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide...)
Show SMILES NC(NC(N)=Nc1ccc(Cl)cc1)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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2.00E+3n/an/an/an/an/an/a7.5n/a



Universit£t Heidelberg

Curated by ChEMBL


Assay Description
Inhibitory constant against recombinant Trypanosoma cruzi trypanothione reductase was determined photometrically at 25 degree C in TR assay buffer (4...


J Med Chem 48: 4793-802 (2005)


Article DOI: 10.1021/jm050027z
BindingDB Entry DOI: 10.7270/Q2XK8GB5
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50170723
PNG
(1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide...)
Show SMILES NC(NC(N)=Nc1ccc(Cl)cc1)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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1.92E+5n/an/an/an/an/an/an/an/a



Universit£t Heidelberg

Curated by ChEMBL


Assay Description
Inhibitory constant against human glutathione reductase


J Med Chem 48: 4793-802 (2005)


Article DOI: 10.1021/jm050027z
BindingDB Entry DOI: 10.7270/Q2XK8GB5
More data for this
Ligand-Target Pair
Adrenergic Alpha


(HUMAN)
BDBM50170723
PNG
(1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide...)
Show SMILES NC(NC(N)=Nc1ccc(Cl)cc1)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/a 210n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human OCT1-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Homo sapiens)
BDBM50170723
PNG
(1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide...)
Show SMILES NC(NC(N)=Nc1ccc(Cl)cc1)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/a 400n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Multidrug and toxin extrusion protein 1


(Homo sapiens)
BDBM50170723
PNG
(1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide...)
Show SMILES NC(NC(N)=Nc1ccc(Cl)cc1)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/a 700n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Solute carrier family 22 member 3


(Homo sapiens)
BDBM50170723
PNG
(1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide...)
Show SMILES NC(NC(N)=Nc1ccc(Cl)cc1)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/a 410n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human OCT3-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50170723
PNG
(1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide...)
Show SMILES NC(NC(N)=Nc1ccc(Cl)cc1)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/a 7.63E+3n/an/an/an/an/an/a



Wonkwang University Sanbon Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human rheumatoid synovial fibroblasts gelatinase A after 30 mins by fluorescence plate reader


Bioorg Med Chem Lett 20: 991-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.059
BindingDB Entry DOI: 10.7270/Q2NP24J0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50170723
PNG
(1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide...)
Show SMILES NC(NC(N)=Nc1ccc(Cl)cc1)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/a 7.63E+3n/an/an/an/an/an/a



Wonkwang University Sanbon Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human neutrophils gelatinase B after 30 mins by fluorescence plate reader


Bioorg Med Chem Lett 20: 991-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.059
BindingDB Entry DOI: 10.7270/Q2NP24J0
More data for this
Ligand-Target Pair
Multidrug and toxin extrusion protein 2


(Homo sapiens)
BDBM50170723
PNG
(1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide...)
Show SMILES NC(NC(N)=Nc1ccc(Cl)cc1)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/a 500n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair