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Compile Data Set for Download or QSAR

Found 116 hits Enz. Inhib. hit(s) with Target = 'ADRA1A' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
ADRA1A


(HUMAN)
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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0.0290n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 478-86 (2002)

More data for this
Ligand-Target Pair
ADRA1A


(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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0.0600n/an/an/an/an/an/an/an/a



Institut de Recherches Servier, Centre de Recherches de Croissy

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86846
PNG
(CAS_106133-20-4 | NSC_60147 | Tamsulosin)
Show SMILES CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)
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0.190n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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0.280n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(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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0.690n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 302: 58-65 (2002)

More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM22869
PNG
(6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...)
Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
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1.64n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Citation and Details
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Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86848
PNG
(1-(2,5-difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1cc(F)ccc1F
Show InChI InChI=1S/C26H34F2N4O2/c1-18(2)34-25-6-4-3-5-24(25)32-15-13-31(14-16-32)21-10-8-20(9-11-21)29-26(33)30-23-17-19(27)7-12-22(23)28/h3-7,12,17-18,20-21H,8-11,13-16H2,1-2H3,(H2,29,30,33)
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1.70n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM50001786
PNG
(1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl...)
Show SMILES Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
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1.80n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/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/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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1.82n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 478-86 (2002)

More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM50002173
PNG
(3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-...)
Show SMILES Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1
Show InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2
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2.57n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM77970
PNG
(3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12
Show InChI InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
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3.20n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM50017519
PNG
(1,1-Diethyl-3-(7-methyl-4,6,6a,7,8,9,10,10a-octahy...)
Show SMILES CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1
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3.55n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86843
PNG
(1-(3,4-difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1ccc(F)c(F)c1
Show InChI InChI=1S/C26H34F2N4O2/c1-18(2)34-25-6-4-3-5-24(25)32-15-13-31(14-16-32)21-10-7-19(8-11-21)29-26(33)30-20-9-12-22(27)23(28)17-20/h3-6,9,12,17-19,21H,7-8,10-11,13-16H2,1-2H3,(H2,29,30,33)
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3.60n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM85709
PNG
(S18616)
Show SMILES NC1=NC2(CO1)CCc1ccccc1C2
Show InChI InChI=1S/C12H14N2O/c13-11-14-12(8-15-11)6-5-9-3-1-2-4-10(9)7-12/h1-4H,5-8H2,(H2,13,14)
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3.98n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 1192-205 (2000)

More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM81993
PNG
(BROMOCRIPTINE | Bromocriptine+ (GTP+) | Bromocript...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
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4.17n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM82424
PNG
(CAS_1236 | NSC_1236 | Niguldipine(+))
Show SMILES COC(=O)C1C(C(C(=O)OCCCN2CCC(CC2)(c2ccccc2)c2ccccc2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,31,33H,11,18-23H2,1-3H3
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4.79n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 302: 58-65 (2002)

More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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5n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Citation and Details
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Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM50002338
PNG
((Thioridazine)10-[2-(1-Methyl-piperidin-2-yl)-ethy...)
Show SMILES CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1
Show InChI InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
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5n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Citation and Details
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Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86853
PNG
(1-(3-chlorophenyl)-3-(4-(4-(2-isopropoxyphenyl)pip...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C26H35ClN4O2/c1-19(2)33-25-9-4-3-8-24(25)31-16-14-30(15-17-31)23-12-10-21(11-13-23)28-26(32)29-22-7-5-6-20(27)18-22/h3-9,18-19,21,23H,10-17H2,1-2H3,(H2,28,29,32)
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5.10n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




Citation and Details
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Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86709
PNG
(Rec 27/0074)
Show SMILES COc1ccccc1N(CCN1CCN(CC1)c1ccccc1OC)C(=O)C1CCCCC1
Show InChI InChI=1S/C27H37N3O3/c1-32-25-14-8-6-12-23(25)29-19-16-28(17-20-29)18-21-30(24-13-7-9-15-26(24)33-2)27(31)22-10-4-3-5-11-22/h6-9,12-15,22H,3-5,10-11,16-21H2,1-2H3
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5.13n/an/an/an/an/an/an/an/a



Universit&aagrove; di Firenze

Curated by PDSP Ki Database




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More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86845
PNG
(1-(2,6-difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C26H34F2N4O2/c1-18(2)34-24-9-4-3-8-23(24)32-16-14-31(15-17-32)20-12-10-19(11-13-20)29-26(33)30-25-21(27)6-5-7-22(25)28/h3-9,18-20H,10-17H2,1-2H3,(H2,29,30,33)
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5.30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




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Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM22867
PNG
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)
Show SMILES CCN(CC)C(=O)N[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1
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5.5n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




Citation and Details
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Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86852
PNG
(1-(2,6-dichlorophenyl)-3-(4-(4-(2-isopropoxyphenyl...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H34Cl2N4O2/c1-18(2)34-24-9-4-3-8-23(24)32-16-14-31(15-17-32)20-12-10-19(11-13-20)29-26(33)30-25-21(27)6-5-7-22(25)28/h3-9,18-20H,10-17H2,1-2H3,(H2,29,30,33)
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6.20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




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Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM78433
PNG
(2-[4-[3-[2-(trifluoromethyl)-10-phenothiazinyl]pro...)
Show SMILES OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Show InChI InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
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6.5n/an/an/an/an/an/an/an/a



Case Western Reserve University

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Citation and Details
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Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86847
PNG
(1-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohe...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1c(Cl)cc(Cl)cc1Cl
Show InChI InChI=1S/C26H33Cl3N4O2/c1-17(2)35-24-6-4-3-5-23(24)33-13-11-32(12-14-33)20-9-7-19(8-10-20)30-26(34)31-25-21(28)15-18(27)16-22(25)29/h3-6,15-17,19-20H,7-14H2,1-2H3,(H2,30,31,34)
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6.5n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




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More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM50130273
PNG
(2-(4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1...)
Show SMILES OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1
Show InChI InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
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10n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




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Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86851
PNG
(1-(2-chlorophenyl)-3-(4-(4-(2-isopropoxyphenyl)pip...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1ccccc1Cl
Show InChI InChI=1S/C26H35ClN4O2/c1-19(2)33-25-10-6-5-9-24(25)31-17-15-30(16-18-31)21-13-11-20(12-14-21)28-26(32)29-23-8-4-3-7-22(23)27/h3-10,19-21H,11-18H2,1-2H3,(H2,28,29,32)
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11n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

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More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86187
PNG
(CAS_22189-31-7 | NSC_5454 | THIOTHIXENE)
Show SMILES CN(C)S(=O)(=O)c1ccc2Sc3ccccc3C(=CCCN3CCN(C)CC3)c2c1
Show InChI InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3
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11n/an/an/an/an/an/an/an/a



Case Western Reserve University

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Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86849
PNG
(1-(3-fluorobenzyl)-3-(4-(4-(2-isopropoxyphenyl)pip...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)NCc1cccc(F)c1
Show InChI InChI=1S/C27H37FN4O2/c1-20(2)34-26-9-4-3-8-25(26)32-16-14-31(15-17-32)24-12-10-23(11-13-24)30-27(33)29-19-21-6-5-7-22(28)18-21/h3-9,18,20,23-24H,10-17,19H2,1-2H3,(H2,29,30,33)
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11n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

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Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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12n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




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Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86850
PNG
(1-(2,4-difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1ccc(F)cc1F
Show InChI InChI=1S/C26H34F2N4O2/c1-18(2)34-25-6-4-3-5-24(25)32-15-13-31(14-16-32)21-10-8-20(9-11-21)29-26(33)30-23-12-7-19(27)17-22(23)28/h3-7,12,17-18,20-21H,8-11,13-16H2,1-2H3,(H2,29,30,33)
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14n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

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More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM50048803
PNG
(5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)et...)
Show SMILES Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
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18n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




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Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86708
PNG
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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18.6n/an/an/an/an/an/an/an/a



Universit&aagrove; di Firenze

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More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86708
PNG
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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19.9n/an/an/an/an/an/an/an/a



Purdue University

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Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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20.4n/an/an/an/an/an/an/an/a



Universit&aagrove; di Firenze

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More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM50095890
PNG
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)
Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12
Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
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22n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86853
PNG
(1-(3-chlorophenyl)-3-(4-(4-(2-isopropoxyphenyl)pip...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C26H35ClN4O2/c1-19(2)33-25-9-4-3-8-24(25)31-16-14-30(15-17-31)23-12-10-21(11-13-23)28-26(32)29-22-7-5-6-20(27)18-22/h3-9,18-19,21,23H,10-17H2,1-2H3,(H2,28,29,32)
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22n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

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Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM79181
PNG
(10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoro...)
Show SMILES CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Show InChI InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
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24n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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25.7n/an/an/an/an/an/an/an/a



Case Western Reserve University

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Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86848
PNG
(1-(2,5-difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1cc(F)ccc1F
Show InChI InChI=1S/C26H34F2N4O2/c1-18(2)34-25-6-4-3-5-24(25)32-15-13-31(14-16-32)21-10-8-20(9-11-21)29-26(33)30-23-17-19(27)7-12-22(23)28/h3-7,12,17-18,20-21H,8-11,13-16H2,1-2H3,(H2,29,30,33)
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26n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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26n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM22871
PNG
(13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azat...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12
Show InChI InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
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31n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86852
PNG
(1-(2,6-dichlorophenyl)-3-(4-(4-(2-isopropoxyphenyl...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H34Cl2N4O2/c1-18(2)34-24-9-4-3-8-23(24)32-16-14-31(15-17-32)20-12-10-19(11-13-20)29-26(33)30-25-21(27)6-5-7-22(25)28/h3-9,18-20H,10-17H2,1-2H3,(H2,29,30,33)
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33n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

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More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86844
PNG
(1-(5-chloro-2-methoxyphenyl)-3-(4-(4-(2-isopropoxy...)
Show SMILES COc1ccc(Cl)cc1NC(=O)NC1CCC(CC1)N1CCN(CC1)c1ccccc1OC(C)C
Show InChI InChI=1S/C27H37ClN4O3/c1-19(2)35-26-7-5-4-6-24(26)32-16-14-31(15-17-32)22-11-9-21(10-12-22)29-27(33)30-23-18-20(28)8-13-25(23)34-3/h4-8,13,18-19,21-22H,9-12,14-17H2,1-3H3,(H2,29,30,33)
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34n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86855
PNG
(1-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohe...)
Show SMILES COc1ccccc1NC(=O)NC1CCC(CC1)N1CCN(CC1)c1ccccc1OC(C)C
Show InChI InChI=1S/C27H38N4O3/c1-20(2)34-26-11-7-5-9-24(26)31-18-16-30(17-19-31)22-14-12-21(13-15-22)28-27(32)29-23-8-4-6-10-25(23)33-3/h4-11,20-22H,12-19H2,1-3H3,(H2,28,29,32)
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38n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86851
PNG
(1-(2-chlorophenyl)-3-(4-(4-(2-isopropoxyphenyl)pip...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1ccccc1Cl
Show InChI InChI=1S/C26H35ClN4O2/c1-19(2)33-25-10-6-5-9-24(25)31-17-15-30(16-18-31)21-13-11-20(12-14-21)28-26(32)29-23-8-4-3-7-22(23)27/h3-10,19-21H,11-18H2,1-2H3,(H2,28,29,32)
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48n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

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Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86843
PNG
(1-(3,4-difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1ccc(F)c(F)c1
Show InChI InChI=1S/C26H34F2N4O2/c1-18(2)34-25-6-4-3-5-24(25)32-15-13-31(14-16-32)21-10-7-19(8-11-21)29-26(33)30-20-9-12-22(27)23(28)17-20/h3-6,9,12,17-19,21H,7-8,10-11,13-16H2,1-2H3,(H2,29,30,33)
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51n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

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More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86847
PNG
(1-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohe...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1c(Cl)cc(Cl)cc1Cl
Show InChI InChI=1S/C26H33Cl3N4O2/c1-17(2)35-24-6-4-3-5-23(24)33-13-11-32(12-14-33)20-9-7-19(8-10-20)30-26(34)31-25-21(28)15-18(27)16-22(25)29/h3-6,15-17,19-20H,7-14H2,1-2H3,(H2,30,31,34)
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51n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86845
PNG
(1-(2,6-difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)NC(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C26H34F2N4O2/c1-18(2)34-24-9-4-3-8-23(24)32-16-14-31(15-17-32)20-12-10-19(11-13-20)29-26(33)30-25-21(27)6-5-7-22(25)28/h3-9,18-20H,10-17H2,1-2H3,(H2,29,30,33)
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52n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




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More data for this
Ligand-Target Pair
ADRA1A


(HUMAN)
BDBM86854
PNG
(1-(2,4-dimethoxyphenyl)-3-(4-(4-(2-isopropoxypheny...)
Show SMILES COc1ccc(NC(=O)NC2CCC(CC2)N2CCN(CC2)c2ccccc2OC(C)C)c(OC)c1
Show InChI InChI=1S/C28H40N4O4/c1-20(2)36-26-8-6-5-7-25(26)32-17-15-31(16-18-32)22-11-9-21(10-12-22)29-28(33)30-24-14-13-23(34-3)19-27(24)35-4/h5-8,13-14,19-22H,9-12,15-18H2,1-4H3,(H2,29,30,33)
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UniChem

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PubMed
74n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
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