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Compile Data Set for Download or QSAR

Found 288 hits with Last Name = 'hiner' and Initial = 'rn'   
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
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50031895
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC1(CCCC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H39ClN2O2/c1-28-16-12-24-22(18-32-26-17-21(34)11-15-29(24,26)2)23(28)9-10-25(28)27(35)33-30(13-3-4-14-30)19-5-7-20(31)8-6-19/h5-8,22-25H,3-4,9-18H2,1-2H3,(H,33,35)/t22?,23?,24?,25-,28+,29-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Steroid 5-alpha-reductase type I was evaluated as binding affinity (in vitro)


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50031877
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C)C(F)(F)F
Show InChI InChI=1S/C30H39F3N2O2/c1-27(2,3)22-7-6-17(30(31,32)33)14-24(22)35-26(37)23-9-8-20-19-16-34-25-15-18(36)10-12-29(25,5)21(19)11-13-28(20,23)4/h6-7,14,19-21,23H,8-13,15-16H2,1-5H3,(H,35,37)/t19?,20?,21?,23-,28+,29-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Steroid 5-alpha-reductase type I was evaluated as binding affinity of the compound


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50031895
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC1(CCCC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H39ClN2O2/c1-28-16-12-24-22(18-32-26-17-21(34)11-15-29(24,26)2)23(28)9-10-25(28)27(35)33-30(13-3-4-14-30)19-5-7-20(31)8-6-19/h5-8,22-25H,3-4,9-18H2,1-2H3,(H,33,35)/t22?,23?,24?,25-,28+,29-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured on rat Steroid 5-alpha-reductase type 2


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031874
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)Nc1c(Cl)cccc1C(F)(F)F
Show InChI InChI=1S/C26H30ClF3N2O2/c1-24-12-10-16-14(6-9-20-25(16,2)13-11-21(33)31-20)15(24)7-8-18(24)23(34)32-22-17(26(28,29)30)4-3-5-19(22)27/h3-5,11,13-16,18,20H,6-10,12H2,1-2H3,(H,31,33)(H,32,34)/t14?,15?,16?,18-,20?,24+,25-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human Steroid 5-alpha-reductase type I was evaluated


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50031877
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C)C(F)(F)F
Show InChI InChI=1S/C30H39F3N2O2/c1-27(2,3)22-7-6-17(30(31,32)33)14-24(22)35-26(37)23-9-8-20-19-16-34-25-15-18(36)10-12-29(25,5)21(19)11-13-28(20,23)4/h6-7,14,19-21,23H,8-13,15-16H2,1-5H3,(H,35,37)/t19?,20?,21?,23-,28+,29-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured on rat Steroid 5-alpha-reductase type 2


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50407405
PNG
(CHEMBL2115222)
Show SMILES C[C@]12CC[C@H]3[C@@H](CN=C4C(Cl)C(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1c(cccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H29ClF6N2O2/c1-24-10-8-15-13(12-35-22-20(28)19(37)9-11-25(15,22)2)14(24)6-7-18(24)23(38)36-21-16(26(29,30)31)4-3-5-17(21)27(32,33)34/h3-5,13-15,18,20H,6-12H2,1-2H3,(H,36,38)/t13-,14-,15-,18+,20?,24-,25+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50407405
PNG
(CHEMBL2115222)
Show SMILES C[C@]12CC[C@H]3[C@@H](CN=C4C(Cl)C(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1c(cccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H29ClF6N2O2/c1-24-10-8-15-13(12-35-22-20(28)19(37)9-11-25(15,22)2)14(24)6-7-18(24)23(38)36-21-16(26(29,30)31)4-3-5-17(21)27(32,33)34/h3-5,13-15,18,20H,6-12H2,1-2H3,(H,36,38)/t13-,14-,15-,18+,20?,24-,25+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031883
PNG
((1S,9aR,11aS)-6,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)
Show SMILES CC1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)Nc4c(cccc4C(F)(F)F)C(F)(F)F)C3CN=C12
Show InChI InChI=1S/C28H32F6N2O2/c1-14-21(37)10-12-26(3)17-9-11-25(2)16(15(17)13-35-23(14)26)7-8-20(25)24(38)36-22-18(27(29,30)31)5-4-6-19(22)28(32,33)34/h4-6,14-17,20H,7-13H2,1-3H3,(H,36,38)/t14?,15?,16?,17?,20-,25+,26-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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0.230n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]-cyclohexyladenosine (CHA).


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50031896
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H30F6N2O2/c1-24-10-8-18-16(13-34-22-12-15(36)7-9-25(18,22)2)17(24)5-6-20(24)23(37)35-21-11-14(26(28,29)30)3-4-19(21)27(31,32)33/h3-4,11,16-18,20H,5-10,12-13H2,1-2H3,(H,35,37)/t16?,17?,18?,20-,24+,25-/m1/s1
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0.270n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Steroid 5-alpha-reductase type I was evaluated as binding affinity of the compound


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031889
PNG
((1S,9aR,11aS)-6,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)
Show SMILES CC1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)N(C4CCCC4)c4ccc(Cl)cc4)C3CN=C12
Show InChI InChI=1S/C31H41ClN2O2/c1-19-27(35)15-17-31(3)25-14-16-30(2)24(23(25)18-33-28(19)31)12-13-26(30)29(36)34(21-6-4-5-7-21)22-10-8-20(32)9-11-22/h8-11,19,21,23-26H,4-7,12-18H2,1-3H3/t19?,23?,24?,25?,26-,30+,31-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50007838
PNG
(8-Cyclohexyl-1,3-dipropyl-3,7-dihydro-purine-2,6-d...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCCC1
Show InChI InChI=1S/C17H26N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h12H,3-11H2,1-2H3,(H,18,19)
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0.300n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]-cyclohexyladenosine (CHA).


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50368883
PNG
(CHEMBL1159458)
Show SMILES COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@@]3(C)O[C@]3(C)OC(C)(C)[C@](C)(O)[C@@](C)(O)[C@H]3O)cc2O)cc1O
Show InChI InChI=1S/C36H52O15/c1-29(2)34(7,44)31(4,43)27(42)33(6,50-29)51-32(5)28(49-30(3,18-37)35(8,45)36(32,9)46)48-20-16-23(40)26(24(41)17-20)21(38)13-11-19-12-14-25(47-10)22(39)15-19/h12,14-17,27-28,37,39-46H,11,13,18H2,1-10H3/t27-,28-,30-,31+,32+,33+,34+,35-,36-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031878
PNG
((1S,9aR,11aS)-6,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)
Show SMILES CC1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)Nc4c(cccc4C(F)(F)F)C(C)(C)C)C3CN=C12
Show InChI InChI=1S/C31H41F3N2O2/c1-17-24(37)13-15-30(6)20-12-14-29(5)19(18(20)16-35-26(17)30)10-11-23(29)27(38)36-25-21(28(2,3)4)8-7-9-22(25)31(32,33)34/h7-9,17-20,23H,10-16H2,1-6H3,(H,36,38)/t17?,18?,19?,20?,23-,29+,30-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031897
PNG
((1S,9aR,11aS)-6-Chloro-9a,11a-dimethyl-7-oxo-2,3,3...)
Show SMILES C[C@]12CCC3C(CN=C4C(Cl)C(=O)CC[C@]34C)C1CC[C@@H]2C(=O)N(C1CCCC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H38Cl2N2O2/c1-29-15-13-23-21(17-33-27-26(32)25(35)14-16-30(23,27)2)22(29)11-12-24(29)28(36)34(19-5-3-4-6-19)20-9-7-18(31)8-10-20/h7-10,19,21-24,26H,3-6,11-17H2,1-2H3/t21?,22?,23?,24-,26?,29+,30-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82010
PNG
(1,3-Dipropyl-8-(4-hydroxyphenyl)xanthine | 8-(4-Hy...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(O)cc1
Show InChI InChI=1S/C17H20N4O3/c1-3-9-20-15-13(16(23)21(10-4-2)17(20)24)18-14(19-15)11-5-7-12(22)8-6-11/h5-8,22H,3-4,9-10H2,1-2H3,(H,18,19)
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0.630n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]-cyclohexyladenosine (CHA).


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50011824
PNG
(8-Cyclopentyl-1-methyl-3-propyl-3,7-dihydro-purine...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(C)c1=O)C1CCCC1
Show InChI InChI=1S/C14H20N4O2/c1-3-8-18-12-10(13(19)17(2)14(18)20)15-11(16-12)9-6-4-5-7-9/h9H,3-8H2,1-2H3,(H,15,16)
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0.850n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]-cyclohexyladenosine (CHA).


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039276
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-nonanoyl-1,2,3,3a,...)
Show SMILES CCCCCCCCC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H43NO2/c1-4-5-6-7-8-9-10-24(30)23-12-11-21-20-18-28-25-17-19(29)13-15-27(25,3)22(20)14-16-26(21,23)2/h20-23H,4-18H2,1-3H3/t20?,21?,22?,23-,26+,27-/m1/s1
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1n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50011842
PNG
(8-Cyclopentyl-3-methyl-1-propyl-3,7-dihydro-purine...)
Show SMILES CCCn1c(=O)n(C)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C14H20N4O2/c1-3-8-18-13(19)10-12(17(2)14(18)20)16-11(15-10)9-6-4-5-7-9/h9H,3-8H2,1-2H3,(H,15,16)
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1.10n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]-cyclohexyladenosine (CHA).


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50031896
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H30F6N2O2/c1-24-10-8-18-16(13-34-22-12-15(36)7-9-25(18,22)2)17(24)5-6-20(24)23(37)35-21-11-14(26(28,29)30)3-4-19(21)27(31,32)33/h3-4,11,16-18,20H,5-10,12-13H2,1-2H3,(H,35,37)/t16?,17?,18?,20-,24+,25-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured on rat Steroid 5-alpha-reductase type 2


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039277
PNG
((1S,9aR,11aS)-6,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)
Show SMILES CC1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)NC45CC6CC(CC(C6)C4)C5)C3CN=C12
Show InChI InChI=1S/C30H44N2O2/c1-17-25(33)7-9-29(3)23-6-8-28(2)22(21(23)16-31-26(17)29)4-5-24(28)27(34)32-30-13-18-10-19(14-30)12-20(11-18)15-30/h17-24H,4-16H2,1-3H3,(H,32,34)/t17?,18?,19?,20?,21?,22?,23?,24-,28+,29-,30?/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50011838
PNG
(8-(4-Hydroxy-phenyl)-3-methyl-1-propyl-3,7-dihydro...)
Show SMILES CCCn1c(=O)n(C)c2nc([nH]c2c1=O)-c1ccc(O)cc1
Show InChI InChI=1S/C15H16N4O3/c1-3-8-19-14(21)11-13(18(2)15(19)22)17-12(16-11)9-4-6-10(20)7-5-9/h4-7,20H,3,8H2,1-2H3,(H,16,17)
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1.30n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]-cyclohexyladenosine (CHA).


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031903
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1ccc(c(NC(=O)[C@H]2CCC3C4CN=C5CC(=O)CC[C@]5(C)C4CC[C@]23C)c1)C(C)(C)C
Show InChI InChI=1S/C39H52N2O2/c1-36(2,3)26-12-9-24(10-13-26)25-11-14-31(37(4,5)6)33(21-25)41-35(43)32-16-15-29-28-23-40-34-22-27(42)17-19-39(34,8)30(28)18-20-38(29,32)7/h9-14,21,28-30,32H,15-20,22-23H2,1-8H3,(H,41,43)/t28?,29?,30?,32-,38+,39-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031879
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1)C1(CCCCC1)NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C35H50N2O2/c1-32(2,3)23-9-11-24(12-10-23)35(17-7-6-8-18-35)37-31(39)29-14-13-27-26-22-36-30-21-25(38)15-19-34(30,5)28(26)16-20-33(27,29)4/h9-12,26-29H,6-8,13-22H2,1-5H3,(H,37,39)/t26?,27?,28?,29-,33+,34-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50011835
PNG
(8-Cyclohexyl-1-methyl-3-propyl-3,7-dihydro-purine-...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(C)c1=O)C1CCCCC1
Show InChI InChI=1S/C15H22N4O2/c1-3-9-19-13-11(14(20)18(2)15(19)21)16-12(17-13)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,16,17)
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1.80n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]-cyclohexyladenosine (CHA).


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50011825
PNG
(1,3-Dipropyl-8-thiophen-3-yl-3,7-dihydro-purine-2,...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccsc1
Show InChI InChI=1S/C15H18N4O2S/c1-3-6-18-13-11(14(20)19(7-4-2)15(18)21)16-12(17-13)10-5-8-22-9-10/h5,8-9H,3-4,6-7H2,1-2H3,(H,16,17)
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2n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]-cyclohexyladenosine (CHA).


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50011836
PNG
(8-(4-Hydroxy-phenyl)-1-methyl-3-propyl-3,7-dihydro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(O)cc1
Show InChI InChI=1S/C15H16N4O3/c1-3-8-19-13-11(14(21)18(2)15(19)22)16-12(17-13)9-4-6-10(20)7-5-9/h4-7,20H,3,8H2,1-2H3,(H,16,17)
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2.5n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]-cyclohexyladenosine (CHA).


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82025
PNG
(1,3-Dipropyl-8-phenylxanthine | 8-Phenyl-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccccc1
Show InChI InChI=1S/C17H20N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)
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2.80n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]-cyclohexyladenosine (CHA).


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031875
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1)C1(CCCC1)NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C34H48N2O2/c1-31(2,3)22-8-10-23(11-9-22)34(16-6-7-17-34)36-30(38)28-13-12-26-25-21-35-29-20-24(37)14-18-33(29,5)27(25)15-19-32(26,28)4/h8-11,25-28H,6-7,12-21H2,1-5H3,(H,36,38)/t25?,26?,27?,28-,32+,33-/m1/s1
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3n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039315
PNG
((1S,9aR,11aS)-5,9a,11a-Trimethyl-1-(3-methyl-butyr...)
Show SMILES CC(C)CC(=O)[C@H]1CCC2C3CN(C)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C24H37NO2/c1-15(2)12-21(27)20-7-6-18-17-14-25(5)22-13-16(26)8-10-24(22,4)19(17)9-11-23(18,20)3/h13,15,17-20H,6-12,14H2,1-5H3/t17?,18?,19?,20-,23+,24-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031893
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC1(CCCCC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C31H41ClN2O2/c1-29-17-13-25-23(19-33-27-18-22(35)12-16-30(25,27)2)24(29)10-11-26(29)28(36)34-31(14-4-3-5-15-31)20-6-8-21(32)9-7-20/h6-9,23-26H,3-5,10-19H2,1-2H3,(H,34,36)/t23?,24?,25?,26-,29+,30-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50011841
PNG
(1,3-Dipropyl-8-pyridin-4-yl-3,7-dihydro-purine-2,6...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccncc1
Show InChI InChI=1S/C16H19N5O2/c1-3-9-20-14-12(15(22)21(10-4-2)16(20)23)18-13(19-14)11-5-7-17-8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)
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3.20n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]-cyclohexyladenosine (CHA).


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039273
PNG
((1S,9aR,11aS)-6-Bromo-9a,11a-dimethyl-1-(3-methyl-...)
Show SMILES CC(C)CC(=O)[C@H]1CCC2C3CN=C4C(Br)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C23H34BrNO2/c1-13(2)11-19(27)17-6-5-15-14-12-25-21-20(24)18(26)8-10-23(21,4)16(14)7-9-22(15,17)3/h13-17,20H,5-12H2,1-4H3/t14?,15?,16?,17-,20?,22+,23-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50005366
PNG
(1,3-Dipropyl-8-thiophen-2-yl-3,7-dihydro-purine-2,...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cccs1
Show InChI InChI=1S/C15H18N4O2S/c1-3-7-18-13-11(14(20)19(8-4-2)15(18)21)16-12(17-13)10-6-5-9-22-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
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3.20n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor in rat cortex by displacement of [3H]-cyclohexyladenosine (CHA)


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031887
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C)-c1ccc(Cl)cc1
Show InChI InChI=1S/C35H43ClN2O2/c1-33(2,3)28-11-8-22(21-6-9-23(36)10-7-21)18-30(28)38-32(40)29-13-12-26-25-20-37-31-19-24(39)14-16-35(31,5)27(25)15-17-34(26,29)4/h6-11,18,25-27,29H,12-17,19-20H2,1-5H3,(H,38,40)/t25?,26?,27?,29-,34+,35-/m1/s1
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3.40n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031898
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1)C1(CCCCCC1)NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C36H52N2O2/c1-33(2,3)24-10-12-25(13-11-24)36(18-8-6-7-9-19-36)38-32(40)30-15-14-28-27-23-37-31-22-26(39)16-20-35(31,5)29(27)17-21-34(28,30)4/h10-13,27-30H,6-9,14-23H2,1-5H3,(H,38,40)/t27?,28?,29?,30-,34+,35-/m1/s1
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3.60n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039316
PNG
((1S,9aR,11aS)-6,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)
Show SMILES CC1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)NC(c4ccccc4)c4ccccc4)C3CN=C12
Show InChI InChI=1S/C33H40N2O2/c1-21-28(36)17-19-33(3)26-16-18-32(2)25(24(26)20-34-30(21)33)14-15-27(32)31(37)35-29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,24-27,29H,14-20H2,1-3H3,(H,35,37)/t21?,24?,25?,26?,27-,32+,33-/m1/s1
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3.60n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039299
PNG
((1S,9aR,11aS)-1-(2-Cyclohexyl-acetyl)-9a,11a-dimet...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)CC1CCCCC1
Show InChI InChI=1S/C26H39NO2/c1-25-13-11-21-19(16-27-24-15-18(28)10-12-26(21,24)2)20(25)8-9-22(25)23(29)14-17-6-4-3-5-7-17/h17,19-22H,3-16H2,1-2H3/t19?,20?,21?,22-,25+,26-/m1/s1
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4n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031896
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H30F6N2O2/c1-24-10-8-18-16(13-34-22-12-15(36)7-9-25(18,22)2)17(24)5-6-20(24)23(37)35-21-11-14(26(28,29)30)3-4-19(21)27(31,32)33/h3-4,11,16-18,20H,5-10,12-13H2,1-2H3,(H,35,37)/t16?,17?,18?,20-,24+,25-/m1/s1
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4n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031885
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(Br)cc1NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C29H39BrN2O2/c1-27(2,3)22-7-6-17(30)14-24(22)32-26(34)23-9-8-20-19-16-31-25-15-18(33)10-12-29(25,5)21(19)11-13-28(20,23)4/h6-7,14,19-21,23H,8-13,15-16H2,1-5H3,(H,32,34)/t19?,20?,21?,23-,28+,29-/m1/s1
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4.20n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039324
PNG
((1S,9aR,11aS)-6-Bromo-9a,11a-dimethyl-7-oxo-2,3,3a...)
Show SMILES C[C@]12CCC3C(CN=C4C(Br)C(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C29H41BrN2O2/c1-27-7-5-21-19(15-31-25-24(30)23(33)6-8-28(21,25)2)20(27)3-4-22(27)26(34)32-29-12-16-9-17(13-29)11-18(10-16)14-29/h16-22,24H,3-15H2,1-2H3,(H,32,34)/t16?,17?,18?,19?,20?,21?,22-,24?,27+,28-,29?/m1/s1
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4.5n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50011833
PNG
(4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(cc1)C#N
Show InChI InChI=1S/C18H19N5O2/c1-3-9-22-16-14(17(24)23(10-4-2)18(22)25)20-15(21-16)13-7-5-12(11-19)6-8-13/h5-8H,3-4,9-10H2,1-2H3,(H,20,21)
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4.5n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]-cyclohexyladenosine (CHA).


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031886
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C)-c1ccccc1
Show InChI InChI=1S/C35H44N2O2/c1-33(2,3)28-12-11-23(22-9-7-6-8-10-22)19-30(28)37-32(39)29-14-13-26-25-21-36-31-20-24(38)15-17-35(31,5)27(25)16-18-34(26,29)4/h6-12,19,25-27,29H,13-18,20-21H2,1-5H3,(H,37,39)/t25?,26?,27?,29-,34+,35-/m1/s1
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4.60n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50011846
PNG
(1-Methyl-3-propyl-8-thiophen-3-yl-3,7-dihydro-puri...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccsc1
Show InChI InChI=1S/C13H14N4O2S/c1-3-5-17-11-9(12(18)16(2)13(17)19)14-10(15-11)8-4-6-20-7-8/h4,6-7H,3,5H2,1-2H3,(H,14,15)
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4.70n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor in rat cortex by displacement of [3H]-cyclohexyladenosine (CHA)


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039320
PNG
((4aR,6aS,7S)-1,4a,6a-Trimethyl-2-oxo-hexadecahydro...)
Show SMILES CCN(CC)C(=O)[C@H]1CCC2C3CCC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C24H40N2O2/c1-6-26(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(27)25(20)5)18(16)12-14-23(17,19)3/h16-20H,6-15H2,1-5H3/t16?,17?,18?,19-,20?,23+,24-/m1/s1
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5n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50011839
PNG
(8-Cyclohexyl-3-methyl-1-propyl-3,7-dihydro-purine-...)
Show SMILES CCCn1c(=O)n(C)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C15H22N4O2/c1-3-9-19-14(20)11-13(18(2)15(19)21)17-12(16-11)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,16,17)
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5n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]-cyclohexyladenosine (CHA).


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031899
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(c(NC(=O)[C@H]2CCC3C4CN=C5CC(=O)CC[C@]5(C)C4CC[C@]23C)c1)C(C)(C)C
Show InChI InChI=1S/C33H48N2O2/c1-30(2,3)20-9-10-25(31(4,5)6)27(17-20)35-29(37)26-12-11-23-22-19-34-28-18-21(36)13-15-33(28,8)24(22)14-16-32(23,26)7/h9-10,17,22-24,26H,11-16,18-19H2,1-8H3,(H,35,37)/t22?,23?,24?,26-,32+,33-/m1/s1
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5n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031888
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1cc(Br)ccc1NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C29H39BrN2O2/c1-27(2,3)23-14-17(30)6-9-24(23)32-26(34)22-8-7-20-19-16-31-25-15-18(33)10-12-29(25,5)21(19)11-13-28(20,22)4/h6,9,14,19-22H,7-8,10-13,15-16H2,1-5H3,(H,32,34)/t19?,20?,21?,22-,28+,29-/m1/s1
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5.30n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50011845
PNG
(4-(3-Methyl-2,6-dioxo-1-propyl-2,3,6,7-tetrahydro-...)
Show SMILES CCCn1c(=O)n(C)c2nc([nH]c2c1=O)-c1ccc(cc1)C#N
Show InChI InChI=1S/C16H15N5O2/c1-3-8-21-15(22)12-14(20(2)16(21)23)19-13(18-12)11-6-4-10(9-17)5-7-11/h4-7H,3,8H2,1-2H3,(H,18,19)
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6n/an/an/an/an/an/an/an/a



Nova Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]-cyclohexyladenosine (CHA).


J Med Chem 34: 1431-5 (1991)


Article DOI: 10.1021/jm00108a029
BindingDB Entry DOI: 10.7270/Q2G73CP1
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039312
PNG
((1S,9aR,11aS)-5,6,9a,11a-Tetramethyl-7-oxo-2,3,3a,...)
Show SMILES CN1CC2C3CC[C@H](C(=O)NC45CC6CC(CC(C6)C4)C5)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C(C)=C12
Show InChI InChI=1S/C31H46N2O2/c1-18-26(34)8-10-30(3)24-7-9-29(2)23(22(24)17-33(4)27(18)30)5-6-25(29)28(35)32-31-14-19-11-20(15-31)13-21(12-19)16-31/h19-25H,5-17H2,1-4H3,(H,32,35)/t19?,20?,21?,22?,23?,24?,25-,29+,30-,31?/m1/s1
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6.20n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
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