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Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with all data for entry = 4907   
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
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50019492
PNG
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)
Show SMILES COC1(COc2ccccc2O1)C1=NCCN1 |t:14|
Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
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0.620n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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0.780n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50020192
PNG
(8-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-1-phen...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
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1.04n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50020192
PNG
(8-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-1-phen...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
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1.57n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50019492
PNG
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)
Show SMILES COC1(COc2ccccc2O1)C1=NCCN1 |t:14|
Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
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1.78n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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3.02n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM81444
PNG
(CAS_185453 | NSC_185453 | WB 4101 | WB-4101)
Show SMILES COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccccc1
Show InChI InChI=1S/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3
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3.18n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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3.71n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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3.76n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50019492
PNG
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)
Show SMILES COC1(COc2ccccc2O1)C1=NCCN1 |t:14|
Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
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3.83n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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4.59n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM82520
PNG
(BRL44408 | CAS_121850 | NSC_121850)
Show SMILES CC1N(CC2=NCCN2)Cc2ccccc12 |t:4|
Show InChI InChI=1S/C13H17N3/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13/h2-5,10H,6-9H2,1H3,(H,14,15)
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5.68n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C |t:11|
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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9.68n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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13.6n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM81444
PNG
(CAS_185453 | NSC_185453 | WB 4101 | WB-4101)
Show SMILES COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccccc1
Show InChI InChI=1S/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3
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14.6n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM81772
PNG
(ARC-239 | CAS_122211 | NSC_122211)
Show SMILES COc1ccccc1N1CCN(CCC2C(=O)c3ccccc3C(C)(C)C2=O)CC1
Show InChI InChI=1S/C25H30N2O3/c1-25(2)20-9-5-4-8-18(20)23(28)19(24(25)29)12-13-26-14-16-27(17-15-26)21-10-6-7-11-22(21)30-3/h4-11,19H,12-17H2,1-3H3
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19.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM81772
PNG
(ARC-239 | CAS_122211 | NSC_122211)
Show SMILES COc1ccccc1N1CCN(CCC2C(=O)c3ccccc3C(C)(C)C2=O)CC1
Show InChI InChI=1S/C25H30N2O3/c1-25(2)20-9-5-4-8-18(20)23(28)19(24(25)29)12-13-26-14-16-27(17-15-26)21-10-6-7-11-22(21)30-3/h4-11,19H,12-17H2,1-3H3
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31.8n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM81984
PNG
(CAS_29110-47-2 | Guanfacine | NSC_3519)
Show SMILES NC(=N)NC(=O)Cc1c(Cl)cccc1Cl
Show InChI InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)
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50.3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50020192
PNG
(8-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-1-phen...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
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54.3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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57.2n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM81444
PNG
(CAS_185453 | NSC_185453 | WB 4101 | WB-4101)
Show SMILES COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccccc1
Show InChI InChI=1S/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3
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78n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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116n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM82519
PNG
(4-amino-5-chloro-2-methoxy-N-(8-methyl-8-azabicycl...)
Show SMILES [H]C12CCC([H])(CC(C1)NC(=O)c1cc(Cl)c(N)cc1OC)N2C
Show InChI InChI=1S/C16H22ClN3O2/c1-20-10-3-4-11(20)6-9(5-10)19-16(21)12-7-13(17)14(18)8-15(12)22-2/h7-11H,3-6,18H2,1-2H3,(H,19,21)
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150n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C |t:11|
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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185n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM82520
PNG
(BRL44408 | CAS_121850 | NSC_121850)
Show SMILES CC1N(CC2=NCCN2)Cc2ccccc12 |t:4|
Show InChI InChI=1S/C13H17N3/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13/h2-5,10H,6-9H2,1H3,(H,14,15)
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651n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM81984
PNG
(CAS_29110-47-2 | Guanfacine | NSC_3519)
Show SMILES NC(=N)NC(=O)Cc1c(Cl)cccc1Cl
Show InChI InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)
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1.02E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM81984
PNG
(CAS_29110-47-2 | Guanfacine | NSC_3519)
Show SMILES NC(=N)NC(=O)Cc1c(Cl)cccc1Cl
Show InChI InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)
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1.12E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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2.25E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C |t:11|
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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2.98E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair