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Compile Data Set for Download or QSAR

Found 26 hits with Last Name = 'aggarwal' and Initial = 's'   
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
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50293605
PNG
(1-(4-aminophenyl)-2-pyrrolidin-1-yl-pentan-1-one |...)
Show SMILES CCCC(N1CCCC1)C(=O)c1ccc(N)cc1
Show InChI InChI=1S/C15H22N2O/c1-2-5-14(17-10-3-4-11-17)15(18)12-6-8-13(16)9-7-12/h6-9,14H,2-5,10-11,16H2,1H3
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5n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human dopamine transporter expressed in mouse N2A cells by scintillation counting


Bioorg Med Chem 17: 3770-4 (2009)


Article DOI: 10.1016/j.bmc.2009.04.057
BindingDB Entry DOI: 10.7270/Q2SJ1KN6
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50182555
PNG
(1-(4-methylphenyl)-2-pyrrolidin-1-yl-pentan-1-one ...)
Show SMILES CCCC(N1CCCC1)C(=O)c1ccc(C)cc1
Show InChI InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3
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8n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human dopamine transporter expressed in mouse N2A cells by scintillation counting


Bioorg Med Chem 17: 3770-4 (2009)


Article DOI: 10.1016/j.bmc.2009.04.057
BindingDB Entry DOI: 10.7270/Q2SJ1KN6
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50293604
PNG
(1-(4-amino-3-iodophenyl)-2-pyrrolidin-1-yl-pentan-...)
Show SMILES CCCC(N1CCCC1)C(=O)c1ccc(N)c(I)c1
Show InChI InChI=1S/C15H21IN2O/c1-2-5-14(18-8-3-4-9-18)15(19)11-6-7-13(17)12(16)10-11/h6-7,10,14H,2-5,8-9,17H2,1H3
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28n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human dopamine transporter expressed in mouse N2A cells by scintillation counting


Bioorg Med Chem 17: 3770-4 (2009)


Article DOI: 10.1016/j.bmc.2009.04.057
BindingDB Entry DOI: 10.7270/Q2SJ1KN6
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50293606
PNG
(1-(4-azio-3-iodophenyl)-2-pyrroldin-1-yl-pentan-1-...)
Show SMILES CCCC(N1CCCC1)C(=O)c1ccc(N=[N+]=[N-])c(I)c1
Show InChI InChI=1S/C15H19IN4O/c1-2-5-14(20-8-3-4-9-20)15(21)11-6-7-13(18-19-17)12(16)10-11/h6-7,10,14H,2-5,8-9H2,1H3
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78n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human dopamine transporter expressed in mouse N2A cells by scintillation counting


Bioorg Med Chem 17: 3770-4 (2009)


Article DOI: 10.1016/j.bmc.2009.04.057
BindingDB Entry DOI: 10.7270/Q2SJ1KN6
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50048392
PNG
(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one...)
Show SMILES CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
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441n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human dopamine transporter expressed in mouse N2A cells by scintillation counting


Bioorg Med Chem 17: 3770-4 (2009)


Article DOI: 10.1016/j.bmc.2009.04.057
BindingDB Entry DOI: 10.7270/Q2SJ1KN6
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50363131
PNG
(CHEMBL1946574)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(N=[N+]=[N-])c(I)c1
Show InChI InChI=1S/C13H17IN4O/c1-8(16-13(2,3)4)12(19)9-5-6-11(17-18-15)10(14)7-9/h5-8,16H,1-4H3
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3.07E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35,428 from human DAT expressed in N2A cells after 15 mins by photoaffinity labeling


Bioorg Med Chem Lett 22: 523-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.086
BindingDB Entry DOI: 10.7270/Q27W6CN3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50293605
PNG
(1-(4-aminophenyl)-2-pyrrolidin-1-yl-pentan-1-one |...)
Show SMILES CCCC(N1CCCC1)C(=O)c1ccc(N)cc1
Show InChI InChI=1S/C15H22N2O/c1-2-5-14(17-10-3-4-11-17)15(18)12-6-8-13(16)9-7-12/h6-9,14H,2-5,10-11,16H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in mouse N2A cells by scintillation counting


Bioorg Med Chem 17: 3770-4 (2009)


Article DOI: 10.1016/j.bmc.2009.04.057
BindingDB Entry DOI: 10.7270/Q2SJ1KN6
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50141090
PNG
(CHEMBL3753791)
Show SMILES CC(=O)C1CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)c1nnn[nH]1
Show InChI InChI=1S/C22H30N4O/c1-13(27)17-6-7-18-16-5-4-15-12-14(20-23-25-26-24-20)8-10-21(15,2)19(16)9-11-22(17,18)3/h4,12,16-19H,5-11H2,1-3H3,(H,23,24,25,26)/t16-,17?,18-,19-,21-,22+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50396331
PNG
(CHEMBL2172644)
Show SMILES CCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Show InChI InChI=1S/C22H31NO3/c1-4-23-19(24)8-7-18-16-6-5-15-13-14(20(25)26)9-11-21(15,2)17(16)10-12-22(18,23)3/h5,13,16-18H,4,6-12H2,1-3H3,(H,25,26)/t16-,17+,18+,21+,22+/m1/s1
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n/an/a 22.1n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis


Eur J Med Chem 54: 728-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.026
BindingDB Entry DOI: 10.7270/Q26T0NSX
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50396329
PNG
(CHEMBL2172647)
Show SMILES CCOC(=O)CCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Show InChI InChI=1S/C25H35NO5/c1-4-31-22(28)11-14-26-21(27)8-7-20-18-6-5-17-15-16(23(29)30)9-12-24(17,2)19(18)10-13-25(20,26)3/h5,15,18-20H,4,6-14H2,1-3H3,(H,29,30)/t18-,19+,20+,24+,25+/m1/s1
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n/an/a 26.5n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis


Eur J Med Chem 54: 728-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.026
BindingDB Entry DOI: 10.7270/Q26T0NSX
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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n/an/a 30.3n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis


Eur J Med Chem 54: 728-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.026
BindingDB Entry DOI: 10.7270/Q26T0NSX
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50182555
PNG
(1-(4-methylphenyl)-2-pyrrolidin-1-yl-pentan-1-one ...)
Show SMILES CCCC(N1CCCC1)C(=O)c1ccc(C)cc1
Show InChI InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3
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n/an/a 32n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in mouse N2A cells by scintillation counting


Bioorg Med Chem 17: 3770-4 (2009)


Article DOI: 10.1016/j.bmc.2009.04.057
BindingDB Entry DOI: 10.7270/Q2SJ1KN6
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50396332
PNG
(CHEMBL2172643)
Show SMILES CN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Show InChI InChI=1S/C21H29NO3/c1-20-10-8-13(19(24)25)12-14(20)4-5-15-16(20)9-11-21(2)17(15)6-7-18(23)22(21)3/h4,12,15-17H,5-11H2,1-3H3,(H,24,25)/t15-,16+,17+,20+,21+/m1/s1
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n/an/a 54.1n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis


Eur J Med Chem 54: 728-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.026
BindingDB Entry DOI: 10.7270/Q26T0NSX
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50396330
PNG
(CHEMBL2172645)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C)C(O)=O)[C@@H]1CCC(=O)N2CC=C
Show InChI InChI=1S/C23H31NO3/c1-4-13-24-20(25)8-7-19-17-6-5-16-14-15(21(26)27)9-11-22(16,2)18(17)10-12-23(19,24)3/h4-5,14,17-19H,1,6-13H2,2-3H3,(H,26,27)/t17-,18+,19+,22+,23+/m1/s1
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n/an/a 72.8n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis


Eur J Med Chem 54: 728-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.026
BindingDB Entry DOI: 10.7270/Q26T0NSX
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50141068
PNG
(CHEMBL3754525)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C)c3nnn[nH]3)[C@@H]1CCC2=O
Show InChI InChI=1S/C20H26N4O/c1-19-9-7-12(18-21-23-24-22-18)11-13(19)3-4-14-15-5-6-17(25)20(15,2)10-8-16(14)19/h3,11,14-16H,4-10H2,1-2H3,(H,21,22,23,24)/t14-,15-,16-,19-,20-/m0/s1
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n/an/a 84n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50141093
PNG
(CHEMBL3754321)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C)c3nnn[nH]3)[C@@H]1CCC(=O)N2CC=C
Show InChI InChI=1S/C23H31N5O/c1-4-13-28-20(29)8-7-19-17-6-5-16-14-15(21-24-26-27-25-21)9-11-22(16,2)18(17)10-12-23(19,28)3/h4-5,14,17-19H,1,6-13H2,2-3H3,(H,24,25,26,27)/t17-,18+,19+,22+,23+/m1/s1
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n/an/a 157n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50293604
PNG
(1-(4-amino-3-iodophenyl)-2-pyrrolidin-1-yl-pentan-...)
Show SMILES CCCC(N1CCCC1)C(=O)c1ccc(N)c(I)c1
Show InChI InChI=1S/C15H21IN2O/c1-2-5-14(18-8-3-4-9-18)15(19)11-6-7-13(17)12(16)10-11/h6-7,10,14H,2-5,8-9,17H2,1H3
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n/an/a 175n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in mouse N2A cells by scintillation counting


Bioorg Med Chem 17: 3770-4 (2009)


Article DOI: 10.1016/j.bmc.2009.04.057
BindingDB Entry DOI: 10.7270/Q2SJ1KN6
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50396328
PNG
(CHEMBL2172650)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@H]34)C(O)=O)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H24O3/c1-19-9-8-14-13-4-3-12(18(21)22)10-11(13)2-5-15(14)16(19)6-7-17(19)20/h2,10,13-16H,3-9H2,1H3,(H,21,22)/t13-,14+,15+,16-,19-/m0/s1
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n/an/a 213n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis


Eur J Med Chem 54: 728-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.026
BindingDB Entry DOI: 10.7270/Q26T0NSX
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50141091
PNG
(CHEMBL3752475)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C)c3nnn[nH]3)[C@@H]1CCC(=O)N2
Show InChI InChI=1S/C20H27N5O/c1-19-9-7-12(18-22-24-25-23-18)11-13(19)3-4-14-15(19)8-10-20(2)16(14)5-6-17(26)21-20/h3,11,14-16H,4-10H2,1-2H3,(H,21,26)(H,22,23,24,25)/t14-,15+,16+,19+,20+/m1/s1
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n/an/a 220n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50293606
PNG
(1-(4-azio-3-iodophenyl)-2-pyrroldin-1-yl-pentan-1-...)
Show SMILES CCCC(N1CCCC1)C(=O)c1ccc(N=[N+]=[N-])c(I)c1
Show InChI InChI=1S/C15H19IN4O/c1-2-5-14(20-8-3-4-9-20)15(21)11-6-7-13(18-19-17)12(16)10-11/h6-7,10,14H,2-5,8-9H2,1H3
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n/an/a 264n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in mouse N2A cells by scintillation counting


Bioorg Med Chem 17: 3770-4 (2009)


Article DOI: 10.1016/j.bmc.2009.04.057
BindingDB Entry DOI: 10.7270/Q2SJ1KN6
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50141092
PNG
(CHEMBL3753825)
Show SMILES CN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)c1nnn[nH]1
Show InChI InChI=1S/C21H29N5O/c1-20-10-8-13(19-22-24-25-23-19)12-14(20)4-5-15-16(20)9-11-21(2)17(15)6-7-18(27)26(21)3/h4,12,15-17H,5-11H2,1-3H3,(H,22,23,24,25)/t15-,16+,17+,20+,21+/m1/s1
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n/an/a 274n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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n/an/a 453n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-1 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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n/an/a 453n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human type-1 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis


Eur J Med Chem 54: 728-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.026
BindingDB Entry DOI: 10.7270/Q26T0NSX
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50141090
PNG
(CHEMBL3753791)
Show SMILES CC(=O)C1CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)c1nnn[nH]1
Show InChI InChI=1S/C22H30N4O/c1-13(27)17-6-7-18-16-5-4-15-12-14(20-23-25-26-24-20)8-10-21(15,2)19(16)9-11-22(17,18)3/h4,12,16-19H,5-11H2,1-3H3,(H,23,24,25,26)/t16-,17?,18-,19-,21-,22+/m0/s1
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n/an/a 547n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-1 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50048392
PNG
(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one...)
Show SMILES CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
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n/an/a 1.57E+3n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in mouse N2A cells by scintillation counting


Bioorg Med Chem 17: 3770-4 (2009)


Article DOI: 10.1016/j.bmc.2009.04.057
BindingDB Entry DOI: 10.7270/Q2SJ1KN6
More data for this
Ligand-Target Pair