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PubMed code 1706716

Compile data set for download or QSAR
Found 29 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
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
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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0.330n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
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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0.370n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
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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0.560n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
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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0.680n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
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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2.10n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM31046
PNG
(3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1
Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
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15.3n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
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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28.6n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM35234
PNG
(DL-[7-3H]norepinephrine | NOREPINEPHRINE | Noradre...)
Show SMILES NCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2
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100n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM31046
PNG
(3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1
Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
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111n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
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
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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114n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
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
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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142n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50033113
PNG
(CHEMBL279516 | INDORAMIN | INDORAMINE | INDORAMINN...)
Show SMILES O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
Show InChI InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)
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226n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM31046
PNG
(3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1
Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
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340n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
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
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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517n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM84342
PNG
(4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol...)
Show SMILES CNCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
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546n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50033113
PNG
(CHEMBL279516 | INDORAMIN | INDORAMINE | INDORAMINN...)
Show SMILES O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
Show InChI InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)
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611n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
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
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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824n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM36024
PNG
((R)-(-)-phenylephrine | PHENYLEPHRINE | Phenylephr...)
Show SMILES C[NH2+]C[C@H](O)c1cccc(O)c1
Show InChI InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1
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1.44E+3n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50026777
PNG
(2-Amino-1-(2,5-dimethoxy-phenyl)-propan-1-ol | 2-A...)
Show SMILES COc1ccc(OC)c(c1)C(O)C(C)N
Show InChI InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
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1.61E+3n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
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
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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2.14E+3n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM84342
PNG
(4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol...)
Show SMILES CNCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
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4.69E+3n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM84342
PNG
(4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol...)
Show SMILES CNCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
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6.25E+3n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM35234
PNG
(DL-[7-3H]norepinephrine | NOREPINEPHRINE | Noradre...)
Show SMILES NCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2
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9.73E+3n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM36024
PNG
((R)-(-)-phenylephrine | PHENYLEPHRINE | Phenylephr...)
Show SMILES C[NH2+]C[C@H](O)c1cccc(O)c1
Show InChI InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM84342
PNG
(4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol...)
Show SMILES CNCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM36024
PNG
((R)-(-)-phenylephrine | PHENYLEPHRINE | Phenylephr...)
Show SMILES C[NH2+]C[C@H](O)c1cccc(O)c1
Show InChI InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM35234
PNG
(DL-[7-3H]norepinephrine | NOREPINEPHRINE | Noradre...)
Show SMILES NCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50026777
PNG
(2-Amino-1-(2,5-dimethoxy-phenyl)-propan-1-ol | 2-A...)
Show SMILES COc1ccc(OC)c(c1)C(O)C(C)N
Show InChI InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
KEGG

UniProtKB/SwissProt

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CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50026777
PNG
(2-Amino-1-(2,5-dimethoxy-phenyl)-propan-1-ol | 2-A...)
Show SMILES COc1ccc(OC)c(c1)C(O)C(C)N
Show InChI InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%