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PubMed code 8394936

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50045219
PNG
((S)-2-(N',N''-Dicyclohexyl-guanidino)-3-naphthalen...)
Show SMILES CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N\C(NC2CCCCC2)=[NH+]\C2CCCCC2)cc1
Show InChI InChI=1S/C45H67N4OP/c1-4-7-30-51(31-8-5-2,32-9-6-3)35-36-25-28-42(29-26-36)46-44(50)43(34-37-24-27-38-18-16-17-19-39(38)33-37)49-45(47-40-20-12-10-13-21-40)48-41-22-14-11-15-23-41/h16-19,24-29,33,40-41,43H,4-15,20-23,30-32,34-35H2,1-3H3,(H2-,46,47,48,49,50)/p+2/t43-/m0/s1
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 60n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand

J Med Chem 36: 2583-4 (1993)


BindingDB Entry DOI: 10.7270/Q20002QV
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50045219
PNG
((S)-2-(N',N''-Dicyclohexyl-guanidino)-3-naphthalen...)
Show SMILES CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N\C(NC2CCCCC2)=[NH+]\C2CCCCC2)cc1
Show InChI InChI=1S/C45H67N4OP/c1-4-7-30-51(31-8-5-2,32-9-6-3)35-36-25-28-42(29-26-36)46-44(50)43(34-37-24-27-38-18-16-17-19-39(38)33-37)49-45(47-40-20-12-10-13-21-40)48-41-22-14-11-15-23-41/h16-19,24-29,33,40-41,43H,4-15,20-23,30-32,34-35H2,1-3H3,(H2-,46,47,48,49,50)/p+2/t43-/m0/s1
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 60n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand

J Med Chem 36: 2583-4 (1993)


BindingDB Entry DOI: 10.7270/Q20002QV
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50045220
PNG
(3-[2-(N',N''-Dicyclohexyl-guanidino)-3-naphthalen-...)
Show SMILES O=C(NC1C[NH+]2CCC1CC2)[C@H](Cc1ccc2ccccc2c1)N\C(NC1CCCCC1)=[NH+]\C1CCCCC1 |wD:11.26,(26.63,-13.75,;26.66,-15.29,;28,-16.02,;29.32,-15.26,;29.32,-16.79,;30.57,-17.79,;30.01,-16.46,;31.01,-15.83,;30.63,-14.48,;31.98,-15.26,;31.98,-16.79,;25.28,-15.95,;25.22,-18.04,;23.73,-19.54,;23.73,-21.09,;22.4,-21.85,;21.07,-21.09,;19.74,-21.85,;18.42,-21.09,;18.4,-19.54,;19.74,-18.77,;21.07,-19.55,;22.4,-18.77,;24,-15.06,;22.49,-15.35,;22.05,-16.83,;20.51,-16.81,;19.54,-18.32,;17.59,-17.49,;16.19,-17.88,;17.17,-16.38,;19.02,-17.21,;21.31,-13.91,;19.77,-13.85,;18.27,-14.25,;16.41,-13.4,;15.45,-14.9,;16.85,-14.52,;18.78,-15.35,)|
Show InChI InChI=1S/C33H47N5O/c39-32(36-31-23-38-19-17-26(31)18-20-38)30(22-24-15-16-25-9-7-8-10-27(25)21-24)37-33(34-28-11-3-1-4-12-28)35-29-13-5-2-6-14-29/h7-10,15-16,21,26,28-31H,1-6,11-14,17-20,22-23H2,(H,36,39)(H2,34,35,37)/p+2/t30-,31?/m0/s1
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 210n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand

J Med Chem 36: 2583-4 (1993)


BindingDB Entry DOI: 10.7270/Q20002QV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M2/M3/M4/M5


(RAT)		BDBM50045219
PNG
((S)-2-(N',N''-Dicyclohexyl-guanidino)-3-naphthalen...)
Show SMILES CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N\C(NC2CCCCC2)=[NH+]\C2CCCCC2)cc1
Show InChI InChI=1S/C45H67N4OP/c1-4-7-30-51(31-8-5-2,32-9-6-3)35-36-25-28-42(29-26-36)46-44(50)43(34-37-24-27-38-18-16-17-19-39(38)33-37)49-45(47-40-20-12-10-13-21-40)48-41-22-14-11-15-23-41/h16-19,24-29,33,40-41,43H,4-15,20-23,30-32,34-35H2,1-3H3,(H2-,46,47,48,49,50)/p+2/t43-/m0/s1
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 350n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity against rat muscarinic receptor

J Med Chem 36: 2583-4 (1993)


BindingDB Entry DOI: 10.7270/Q20002QV
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50045220
PNG
(3-[2-(N',N''-Dicyclohexyl-guanidino)-3-naphthalen-...)
Show SMILES O=C(NC1C[NH+]2CCC1CC2)[C@H](Cc1ccc2ccccc2c1)N\C(NC1CCCCC1)=[NH+]\C1CCCCC1 |wD:11.26,(26.63,-13.75,;26.66,-15.29,;28,-16.02,;29.32,-15.26,;29.32,-16.79,;30.57,-17.79,;30.01,-16.46,;31.01,-15.83,;30.63,-14.48,;31.98,-15.26,;31.98,-16.79,;25.28,-15.95,;25.22,-18.04,;23.73,-19.54,;23.73,-21.09,;22.4,-21.85,;21.07,-21.09,;19.74,-21.85,;18.42,-21.09,;18.4,-19.54,;19.74,-18.77,;21.07,-19.55,;22.4,-18.77,;24,-15.06,;22.49,-15.35,;22.05,-16.83,;20.51,-16.81,;19.54,-18.32,;17.59,-17.49,;16.19,-17.88,;17.17,-16.38,;19.02,-17.21,;21.31,-13.91,;19.77,-13.85,;18.27,-14.25,;16.41,-13.4,;15.45,-14.9,;16.85,-14.52,;18.78,-15.35,)|
Show InChI InChI=1S/C33H47N5O/c39-32(36-31-23-38-19-17-26(31)18-20-38)30(22-24-15-16-25-9-7-8-10-27(25)21-24)37-33(34-28-11-3-1-4-12-28)35-29-13-5-2-6-14-29/h7-10,15-16,21,26,28-31H,1-6,11-14,17-20,22-23H2,(H,36,39)(H2,34,35,37)/p+2/t30-,31?/m0/s1
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 550n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand

J Med Chem 36: 2583-4 (1993)


BindingDB Entry DOI: 10.7270/Q20002QV
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50045220
PNG
(3-[2-(N',N''-Dicyclohexyl-guanidino)-3-naphthalen-...)
Show SMILES O=C(NC1C[NH+]2CCC1CC2)[C@H](Cc1ccc2ccccc2c1)N\C(NC1CCCCC1)=[NH+]\C1CCCCC1 |wD:11.26,(26.63,-13.75,;26.66,-15.29,;28,-16.02,;29.32,-15.26,;29.32,-16.79,;30.57,-17.79,;30.01,-16.46,;31.01,-15.83,;30.63,-14.48,;31.98,-15.26,;31.98,-16.79,;25.28,-15.95,;25.22,-18.04,;23.73,-19.54,;23.73,-21.09,;22.4,-21.85,;21.07,-21.09,;19.74,-21.85,;18.42,-21.09,;18.4,-19.54,;19.74,-18.77,;21.07,-19.55,;22.4,-18.77,;24,-15.06,;22.49,-15.35,;22.05,-16.83,;20.51,-16.81,;19.54,-18.32,;17.59,-17.49,;16.19,-17.88,;17.17,-16.38,;19.02,-17.21,;21.31,-13.91,;19.77,-13.85,;18.27,-14.25,;16.41,-13.4,;15.45,-14.9,;16.85,-14.52,;18.78,-15.35,)|
Show InChI InChI=1S/C33H47N5O/c39-32(36-31-23-38-19-17-26(31)18-20-38)30(22-24-15-16-25-9-7-8-10-27(25)21-24)37-33(34-28-11-3-1-4-12-28)35-29-13-5-2-6-14-29/h7-10,15-16,21,26,28-31H,1-6,11-14,17-20,22-23H2,(H,36,39)(H2,34,35,37)/p+2/t30-,31?/m0/s1
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 550n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand

J Med Chem 36: 2583-4 (1993)


BindingDB Entry DOI: 10.7270/Q20002QV
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50045222
PNG
(2-(N',N''-Dicyclohexyl-guanidino)-3-naphthalen-1-y...)
Show SMILES CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2cccc3ccccc23)N\C(NC2CCCCC2)=[NH+]\C2CCCCC2)cc1
Show InChI InChI=1S/C45H67N4OP/c1-4-7-31-51(32-8-5-2,33-9-6-3)35-36-27-29-41(30-28-36)46-44(50)43(34-38-21-18-20-37-19-16-17-26-42(37)38)49-45(47-39-22-12-10-13-23-39)48-40-24-14-11-15-25-40/h16-21,26-30,39-40,43H,4-15,22-25,31-35H2,1-3H3,(H2-,46,47,48,49,50)/p+2/t43-/m0/s1
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 1.00E+3n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand

J Med Chem 36: 2583-4 (1993)


BindingDB Entry DOI: 10.7270/Q20002QV
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50045218
PNG
(2-(N',N''-Dicyclohexyl-guanidino)-3-phenyl-N-[4-(t...)
Show SMILES CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N\C(NC2CCCCC2)=[NH+]\C2CCCCC2)cc1
Show InChI InChI=1S/C41H65N4OP/c1-4-7-29-47(30-8-5-2,31-9-6-3)33-35-25-27-38(28-26-35)42-40(46)39(32-34-19-13-10-14-20-34)45-41(43-36-21-15-11-16-22-36)44-37-23-17-12-18-24-37/h10,13-14,19-20,25-28,36-37,39H,4-9,11-12,15-18,21-24,29-33H2,1-3H3,(H2-,42,43,44,45,46)/p+2/t39-/m0/s1
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 3.30E+3n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand

J Med Chem 36: 2583-4 (1993)


BindingDB Entry DOI: 10.7270/Q20002QV
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50045223
PNG
(tributyl{4-[({[(E)-(cyclohexylamino)(cyclohexylimi...)
Show SMILES CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N\C(NC(C)C)=[NH+]\C(C)C)cc1
Show InChI InChI=1S/C35H57N4OP/c1-8-11-23-41(24-12-9-2,25-13-10-3)27-31-19-21-32(22-20-31)38-34(40)33(26-30-17-15-14-16-18-30)39-35(36-28(4)5)37-29(6)7/h14-22,28-29,33H,8-13,23-27H2,1-7H3,(H2-,36,37,38,39,40)/p+2/t33-/m0/s1
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 2.50E+4n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand

J Med Chem 36: 2583-4 (1993)


BindingDB Entry DOI: 10.7270/Q20002QV
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50045217
PNG
(tributyl{4-[({[(E)-(isopropylamino)(isopropylimini...)
Show SMILES CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)CN\C(NC(C)C)=[NH+]\C(C)C)cc1
Show InChI InChI=1S/C28H51N4OP/c1-8-11-18-34(19-12-9-2,20-13-10-3)22-25-14-16-26(17-15-25)32-27(33)21-29-28(30-23(4)5)31-24(6)7/h14-17,23-24H,8-13,18-22H2,1-7H3,(H2-,29,30,31,32,33)/p+2
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>1.00E+5n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand

J Med Chem 36: 2583-4 (1993)


BindingDB Entry DOI: 10.7270/Q20002QV
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50045221
PNG
(tributyl{4-[({[(E)-(cyclohexylamino)(cyclohexylimi...)
Show SMILES CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](CC(C)C)N\C(NC2CCCCC2)=[NH+]\C2CCCCC2)cc1
Show InChI InChI=1S/C38H67N4OP/c1-6-9-26-44(27-10-7-2,28-11-8-3)30-32-22-24-35(25-23-32)39-37(43)36(29-31(4)5)42-38(40-33-18-14-12-15-19-33)41-34-20-16-13-17-21-34/h22-25,31,33-34,36H,6-21,26-30H2,1-5H3,(H2-,39,40,41,42,43)/p+2/t36-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand

J Med Chem 36: 2583-4 (1993)


BindingDB Entry DOI: 10.7270/Q20002QV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%