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BDBM28347 3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2.2]octan-1-ium::Mequitazine::ZINC01567421, 6

SMILES: C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12

InChI Key: InChIKey=HOKDBMAJZXIPGC-UHFFFAOYSA-O

Data: 6 KI  2 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 8 hits for monomerid = 28347   
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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))		BDBM28347
PNG
(3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2....)
Show SMILES C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 |THB:0:1:5.4:7.8,(14.51,-5.48,;15.79,-4.74,;17.21,-5.13,;17.6,-2.22,;20.16,-.74,;19.42,.54,;16.17,-1.84,;14.72,-.36,;16,.37,;14.51,-6.96,;15.79,-7.7,;17.11,-6.91,;18.45,-7.67,;18.45,-9.21,;17.11,-9.97,;15.79,-9.18,;14.51,-9.92,;13.22,-9.18,;11.9,-9.97,;10.56,-9.21,;10.56,-7.67,;11.9,-6.91,;13.22,-7.7,)|
Show InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1
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 5.30n/an/an/an/an/an/an/an/a



Mayo Foundation

Curated by PDSP Ki Database




Biochem Pharmacol 45: 2352-4 (1993)


Article DOI: 10.1016/0006-2952(93)90211-e
BindingDB Entry DOI: 10.7270/Q2F76B2C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM28347
PNG
(3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2....)
Show SMILES C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 |THB:0:1:5.4:7.8,(14.51,-5.48,;15.79,-4.74,;17.21,-5.13,;17.6,-2.22,;20.16,-.74,;19.42,.54,;16.17,-1.84,;14.72,-.36,;16,.37,;14.51,-6.96,;15.79,-7.7,;17.11,-6.91,;18.45,-7.67,;18.45,-9.21,;17.11,-9.97,;15.79,-9.18,;14.51,-9.92,;13.22,-9.18,;11.9,-9.97,;10.56,-9.21,;10.56,-7.67,;11.9,-6.91,;13.22,-7.7,)|
Show InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1
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 5.60n/an/an/an/an/an/an/an/a



Mayo Foundation

Curated by PDSP Ki Database




Biochem Pharmacol 45: 2352-4 (1993)


Article DOI: 10.1016/0006-2952(93)90211-e
BindingDB Entry DOI: 10.7270/Q2F76B2C
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))		BDBM28347
PNG
(3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2....)
Show SMILES C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 |THB:0:1:5.4:7.8,(14.51,-5.48,;15.79,-4.74,;17.21,-5.13,;17.6,-2.22,;20.16,-.74,;19.42,.54,;16.17,-1.84,;14.72,-.36,;16,.37,;14.51,-6.96,;15.79,-7.7,;17.11,-6.91,;18.45,-7.67,;18.45,-9.21,;17.11,-9.97,;15.79,-9.18,;14.51,-9.92,;13.22,-9.18,;11.9,-9.97,;10.56,-9.21,;10.56,-7.67,;11.9,-6.91,;13.22,-7.7,)|
Show InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1
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 5.80n/an/an/an/an/an/an/an/a



Mayo Foundation

Curated by PDSP Ki Database




Brain Res 304: 1-7 (1984)


Article DOI: 10.1016/0006-8993(84)90856-4
BindingDB Entry DOI: 10.7270/Q21N7ZMS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))		BDBM28347
PNG
(3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2....)
Show SMILES C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 |THB:0:1:5.4:7.8,(14.51,-5.48,;15.79,-4.74,;17.21,-5.13,;17.6,-2.22,;20.16,-.74,;19.42,.54,;16.17,-1.84,;14.72,-.36,;16,.37,;14.51,-6.96,;15.79,-7.7,;17.11,-6.91,;18.45,-7.67,;18.45,-9.21,;17.11,-9.97,;15.79,-9.18,;14.51,-9.92,;13.22,-9.18,;11.9,-9.97,;10.56,-9.21,;10.56,-7.67,;11.9,-6.91,;13.22,-7.7,)|
Show InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1
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 11n/an/an/an/an/an/an/an/a



Mayo Foundation

Curated by PDSP Ki Database




Biochem Pharmacol 45: 2352-4 (1993)


Article DOI: 10.1016/0006-2952(93)90211-e
BindingDB Entry DOI: 10.7270/Q2F76B2C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))		BDBM28347
PNG
(3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2....)
Show SMILES C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 |THB:0:1:5.4:7.8,(14.51,-5.48,;15.79,-4.74,;17.21,-5.13,;17.6,-2.22,;20.16,-.74,;19.42,.54,;16.17,-1.84,;14.72,-.36,;16,.37,;14.51,-6.96,;15.79,-7.7,;17.11,-6.91,;18.45,-7.67,;18.45,-9.21,;17.11,-9.97,;15.79,-9.18,;14.51,-9.92,;13.22,-9.18,;11.9,-9.97,;10.56,-9.21,;10.56,-7.67,;11.9,-6.91,;13.22,-7.7,)|
Show InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1
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 11.1n/an/an/an/an/an/an/an/a



Mayo Foundation

Curated by PDSP Ki Database




Biochem Pharmacol 45: 2352-4 (1993)


Article DOI: 10.1016/0006-2952(93)90211-e
BindingDB Entry DOI: 10.7270/Q2F76B2C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM28347
PNG
(3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2....)
Show SMILES C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 |THB:0:1:5.4:7.8,(14.51,-5.48,;15.79,-4.74,;17.21,-5.13,;17.6,-2.22,;20.16,-.74,;19.42,.54,;16.17,-1.84,;14.72,-.36,;16,.37,;14.51,-6.96,;15.79,-7.7,;17.11,-6.91,;18.45,-7.67,;18.45,-9.21,;17.11,-9.97,;15.79,-9.18,;14.51,-9.92,;13.22,-9.18,;11.9,-9.97,;10.56,-9.21,;10.56,-7.67,;11.9,-6.91,;13.22,-7.7,)|
Show InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1
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 14n/an/an/an/an/an/an/an/a



Mayo Foundation

Curated by PDSP Ki Database




Biochem Pharmacol 45: 2352-4 (1993)


Article DOI: 10.1016/0006-2952(93)90211-e
BindingDB Entry DOI: 10.7270/Q2F76B2C
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28347
PNG
(3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2....)
Show SMILES C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 |THB:0:1:5.4:7.8,(14.51,-5.48,;15.79,-4.74,;17.21,-5.13,;17.6,-2.22,;20.16,-.74,;19.42,.54,;16.17,-1.84,;14.72,-.36,;16,.37,;14.51,-6.96,;15.79,-7.7,;17.11,-6.91,;18.45,-7.67,;18.45,-9.21,;17.11,-9.97,;15.79,-9.18,;14.51,-9.92,;13.22,-9.18,;11.9,-9.97,;10.56,-9.21,;10.56,-7.67,;11.9,-6.91,;13.22,-7.7,)|
Show InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1
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n/an/a 2.18E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)		BDBM28347
PNG
(3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2....)
Show SMILES C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 |THB:0:1:5.4:7.8,(14.51,-5.48,;15.79,-4.74,;17.21,-5.13,;17.6,-2.22,;20.16,-.74,;19.42,.54,;16.17,-1.84,;14.72,-.36,;16,.37,;14.51,-6.96,;15.79,-7.7,;17.11,-6.91,;18.45,-7.67,;18.45,-9.21,;17.11,-9.97,;15.79,-9.18,;14.51,-9.92,;13.22,-9.18,;11.9,-9.97,;10.56,-9.21,;10.56,-7.67,;11.9,-6.91,;13.22,-7.7,)|
Show InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1
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n/an/a 5.43E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair