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Compile Data Set for Download or QSAR

Found 25 hits with Last Name = 'barnes' and Initial = 'jc'   
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
HRH3


(RAT)
BDBM22541
PNG
(CLOBENPROPIT | Clobenpropit | N''-[(4-chlorophenyl...)
Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12|
Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
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0.150n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM85023
PNG
(GR 168320 | GR-168320)
Show SMILES NC(=NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1 |w:2.2|
Show InChI InChI=1S/C15H25N5/c16-15(19-13-4-2-1-3-5-13)20-8-6-12(7-9-20)14-10-17-11-18-14/h10-13H,1-9H2,(H2,16,19)(H,17,18)
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0.150n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM85023
PNG
(GR 168320 | GR-168320)
Show SMILES NC(=NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1 |w:2.2|
Show InChI InChI=1S/C15H25N5/c16-15(19-13-4-2-1-3-5-13)20-8-6-12(7-9-20)14-10-17-11-18-14/h10-13H,1-9H2,(H2,16,19)(H,17,18)
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0.190n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22541
PNG
(CLOBENPROPIT | Clobenpropit | N''-[(4-chlorophenyl...)
Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12|
Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
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0.25n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22530
PNG
(N(alpha)-Methylhistamine | N-alpha-methylhistamine...)
Show SMILES CNCCc1cnc[nH]1
Show InChI InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
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0.390n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22904
PNG
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)
Show SMILES C[C@@H](N)Cc1cnc[nH]1 |r|
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22904
PNG
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)
Show SMILES C[C@@H](N)Cc1cnc[nH]1 |r|
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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1.25n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22530
PNG
(N(alpha)-Methylhistamine | N-alpha-methylhistamine...)
Show SMILES CNCCc1cnc[nH]1
Show InChI InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
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1.99n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22914
PNG
(CHEMBL260374 | N-cyclohexyl-4-(1H-imidazol-5-yl)pi...)
Show SMILES S=C(NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1
Show InChI InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
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1.99n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM7966
PNG
(2-(1H-imidazol-4-yl)ethan-1-amine | CHEMBL544208 |...)
Show SMILES NCCc1cnc[nH]1
Show InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
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2.51n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22914
PNG
(CHEMBL260374 | N-cyclohexyl-4-(1H-imidazol-5-yl)pi...)
Show SMILES S=C(NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1
Show InChI InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
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3.98n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22904
PNG
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)
Show SMILES C[C@@H](N)Cc1cnc[nH]1 |r|
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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3.98n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22530
PNG
(N(alpha)-Methylhistamine | N-alpha-methylhistamine...)
Show SMILES CNCCc1cnc[nH]1
Show InChI InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
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5.01n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM7966
PNG
(2-(1H-imidazol-4-yl)ethan-1-amine | CHEMBL544208 |...)
Show SMILES NCCc1cnc[nH]1
Show InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
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10n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22884
PNG
(2-[3-(1H-imidazol-5-yl)propyl]-1-(2-{[(5-methyl-1H...)
Show SMILES Cc1nc[nH]c1CSCCN=C(N)NCCCc1cnc[nH]1 |w:10.10|
Show InChI InChI=1S/C14H23N7S/c1-11-13(21-10-19-11)8-22-6-5-18-14(15)17-4-2-3-12-7-16-9-20-12/h7,9-10H,2-6,8H2,1H3,(H,16,20)(H,19,21)(H3,15,17,18)
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12.6n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22884
PNG
(2-[3-(1H-imidazol-5-yl)propyl]-1-(2-{[(5-methyl-1H...)
Show SMILES Cc1nc[nH]c1CSCCN=C(N)NCCCc1cnc[nH]1 |w:10.10|
Show InChI InChI=1S/C14H23N7S/c1-11-13(21-10-19-11)8-22-6-5-18-14(15)17-4-2-3-12-7-16-9-20-12/h7,9-10H,2-6,8H2,1H3,(H,16,20)(H,19,21)(H3,15,17,18)
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19.9n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM7966
PNG
(2-(1H-imidazol-4-yl)ethan-1-amine | CHEMBL544208 |...)
Show SMILES NCCc1cnc[nH]1
Show InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
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25.1n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22904
PNG
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)
Show SMILES C[C@@H](N)Cc1cnc[nH]1 |r|
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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25.1n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22888
PNG
(1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea | B...)
Show SMILES CNC(=S)NCCCCc1cnc[nH]1
Show InChI InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)
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63.1n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22530
PNG
(N(alpha)-Methylhistamine | N-alpha-methylhistamine...)
Show SMILES CNCCc1cnc[nH]1
Show InChI InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
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79.4n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM7966
PNG
(2-(1H-imidazol-4-yl)ethan-1-amine | CHEMBL544208 |...)
Show SMILES NCCc1cnc[nH]1
Show InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
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158n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22893
PNG
(CHEMBL512 | Ranitidine | ZANTAC | dimethyl[(5-{[(2...)
Show SMILES CN\C([CH-][N+]([O-])=O)=[NH+]/CCSCc1ccc(CN(C)C)o1
Show InChI InChI=1S/C13H21N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9H,6-8,10H2,1-3H3,(H,14,15)/q-1/p+1
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5.01E+3n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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7.94E+3n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22893
PNG
(CHEMBL512 | Ranitidine | ZANTAC | dimethyl[(5-{[(2...)
Show SMILES CN\C([CH-][N+]([O-])=O)=[NH+]/CCSCc1ccc(CN(C)C)o1
Show InChI InChI=1S/C13H21N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9H,6-8,10H2,1-3H3,(H,14,15)/q-1/p+1
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>1.00E+4n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair