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Compile Data Set for Download or QSAR

Found 600 hits with Last Name = 'costantino' and Initial = 'g'   
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
Nischarin


(RAT)
BDBM50387827
PNG
(CHEMBL2058635)
Show SMILES CC1CCC(N1)=Nc1ccc(I)cc1Cl |w:6.7|
Show InChI InChI=1S/C11H12ClIN2/c1-7-2-5-11(14-7)15-10-4-3-8(13)6-9(10)12/h3-4,6-7H,2,5H2,1H3,(H,14,15)
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0.178n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane incubated for 30 mins by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50021809
PNG
((2,6-Dichloro-4-iodo-phenyl)-(4,5-dihydro-1H-imida...)
Show SMILES Clc1cc(I)cc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1
Show InChI InChI=1S/C9H8Cl2IN3/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2H2,(H2,13,14,15)
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0.794n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane incubated for 30 mins by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50091345
PNG
(CHEMBL2092861)
Show SMILES C[C@@H](Cc1ccccc1)C1=NCCN1 |r,t:10|
Show InChI InChI=1S/C12H16N2/c1-10(12-13-7-8-14-12)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM81807
PNG
(ATIPAMEZOLE | CAS_104054-27-5 | NSC_71310)
Show SMILES CCC1(Cc2ccccc2C1)c1cnc[nH]1
Show InChI InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)
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1.20n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50240366
PNG
(2-(naphthalen-2-yl)-4,5-dihydro-1H-imidazole | 2-N...)
Show SMILES C1CN=C(N1)c1ccc2ccccc2c1 |c:2|
Show InChI InChI=1S/C13H12N2/c1-2-4-11-9-12(6-5-10(11)3-1)13-14-7-8-15-13/h1-6,9H,7-8H2,(H,14,15)
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1.30n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane incubated for 30 mins by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Alanine--glyoxylate aminotransferase


(Homo sapiens)
BDBM50601014
PNG
(CHEMBL5170947)
Show SMILES Cl.NCOc1ccc2ccccc2c1
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2n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00142
BindingDB Entry DOI: 10.7270/Q25T3QJF
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50085683
PNG
((+)-4-((S)-alpha,2,3-trimethylbenzyl)imidazole | 4...)
Show SMILES C[C@H](c1cnc[nH]1)c1cccc(C)c1C
Show InChI InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50179393
PNG
(Efaroxan)
Show SMILES CCC1(Cc2ccccc2O1)C1=NCCN1 |t:13|
Show InChI InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)
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4.40n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50019646
PNG
(2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline ...)
Show SMILES CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 |t:12|
Show InChI InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)
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5.60n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane incubated for 30 mins by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50070328
PNG
(CHEBI:8862 | Rilmenidine)
Show SMILES C1CC1C(NC1=NCCO1)C1CC1 |t:6|
Show InChI InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)
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13n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane incubated for 30 mins by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50138500
PNG
(2-((E)-Styryl)-4,5-dihydro-1H-imidazole | 2-styryl...)
Show SMILES C1CN=C(N1)\C=C\c1ccccc1 |c:2|
Show InChI InChI=1S/C11H12N2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7H,8-9H2,(H,12,13)/b7-6+
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19n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Alanine--glyoxylate aminotransferase


(Homo sapiens)
BDBM50601018
PNG
(CHEMBL5207596)
Show SMILES NOCc1cccc(c1)-c1ccccc1
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27n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00142
BindingDB Entry DOI: 10.7270/Q25T3QJF
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50179397
PNG
(CHEMBL1162356)
Show SMILES Clc1cccc2CN(Cc12)NC1=NCCN1 |t:13|
Show InChI InChI=1S/C11H13ClN4/c12-10-3-1-2-8-6-16(7-9(8)10)15-11-13-4-5-14-11/h1-3H,4-7H2,(H2,13,14,15)
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28n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane incubated for 30 mins by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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28n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM21725
PNG
((1S,2R,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethy...)
Show SMILES [H][C@@]12CC(=O)C(=CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |w:6.6,t:20|
Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
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37n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Mineralocorticoid receptor


J Med Chem 48: 6948-55 (2005)


Article DOI: 10.1021/jm0505056
BindingDB Entry DOI: 10.7270/Q20V8DKV
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50226465
PNG
(CHEMBL402063 | E-guggulsterone | pregna-4,17(20)-c...)
Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |w:1.0,t:10|
Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
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39n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Mineralocorticoid receptor


J Med Chem 48: 6948-55 (2005)


Article DOI: 10.1021/jm0505056
BindingDB Entry DOI: 10.7270/Q20V8DKV
More data for this
Ligand-Target Pair
Alanine--glyoxylate aminotransferase


(Homo sapiens)
BDBM50146549
PNG
(CHEMBL3764222)
Show SMILES Cl.COc1cccc(CON)c1
Show InChI InChI=1S/C8H11NO2.ClH/c1-10-8-4-2-3-7(5-8)6-11-9;/h2-5H,6,9H2,1H3;1H
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40n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00142
BindingDB Entry DOI: 10.7270/Q25T3QJF
More data for this
Ligand-Target Pair
Alanine--glyoxylate aminotransferase


(Homo sapiens)
BDBM50146407
PNG
(CHEMBL3763469)
Show SMILES Cl.NOCc1cccc(Br)c1
Show InChI InChI=1S/C7H8BrNO.ClH/c8-7-3-1-2-6(4-7)5-10-9;/h1-4H,5,9H2;1H
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50n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00142
BindingDB Entry DOI: 10.7270/Q25T3QJF
More data for this
Ligand-Target Pair
Alanine--glyoxylate aminotransferase


(Homo sapiens)
BDBM50146448
PNG
(CHEMBL3764351)
Show SMILES Cl.COc1ccc(CON)cc1
Show InChI InChI=1S/C8H11NO2.ClH/c1-10-8-4-2-7(3-5-8)6-11-9;/h2-5H,6,9H2,1H3;1H
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80n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00142
BindingDB Entry DOI: 10.7270/Q25T3QJF
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50107108
PNG
((1S,2S,3R)-2-(Amino-carboxy-methyl)-3-[2-(9H-xanth...)
Show SMILES NC([C@H]1[C@@H](CCC2c3ccccc3Oc3ccccc23)[C@@H]1C(O)=O)C(O)=O
Show InChI InChI=1S/C21H21NO5/c22-19(21(25)26)17-14(18(17)20(23)24)10-9-11-12-5-1-3-7-15(12)27-16-8-4-2-6-13(11)16/h1-8,11,14,17-19H,9-10,22H2,(H,23,24)(H,25,26)/t14-,17+,18+,19?/m1/s1
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85n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Antagonistic activity against stimulation of GTP (gamma) 35 S binding by glutamate in membranes from CHO cells expressing human Metabotropic glutamat...


Bioorg Med Chem Lett 11: 3179-82 (2001)


BindingDB Entry DOI: 10.7270/Q27M08H1
More data for this
Ligand-Target Pair
Alanine--glyoxylate aminotransferase


(Homo sapiens)
BDBM50146526
PNG
(CHEMBL3765396)
Show SMILES Cl.NOCc1ccc(F)cc1
Show InChI InChI=1S/C7H8FNO.ClH/c8-7-3-1-6(2-4-7)5-10-9;/h1-4H,5,9H2;1H
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86n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00142
BindingDB Entry DOI: 10.7270/Q25T3QJF
More data for this
Ligand-Target Pair
Alanine--glyoxylate aminotransferase


(Homo sapiens)
BDBM50601022
PNG
(CHEMBL5181500)
Show SMILES NOCc1cc2ccccc2s1
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110n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00142
BindingDB Entry DOI: 10.7270/Q25T3QJF
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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126n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane incubated for 30 mins by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50029050
PNG
((-)-(R)-epinephrine | (-)-3,4-dihydroxy-alpha-((me...)
Show SMILES CNC[C@H](O)c1ccc(O)c(O)c1 |r|
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/t9-/m0/s1
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160n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 4


(Rattus norvegicus (Rat))
BDBM50007548
PNG
((S)-2-Amino-4-phosphono-butyric acid | (S)-2-amino...)
Show SMILES N[C@@H](CCP(O)(O)=O)C(O)=O |r|
Show InChI InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
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160n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Displacement of [3H]L-AP4 from rat recombinant mGluR4 expressed in BHK cells by SPA assay


Bioorg Med Chem 15: 3161-70 (2007)


Article DOI: 10.1016/j.bmc.2007.02.040
BindingDB Entry DOI: 10.7270/Q2CN74RR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 4


(Rattus norvegicus (Rat))
BDBM50007548
PNG
((S)-2-Amino-4-phosphono-butyric acid | (S)-2-amino...)
Show SMILES N[C@@H](CCP(O)(O)=O)C(O)=O |r|
Show InChI InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
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160n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Displacement of [3H]L-AP4 from rat mGluR4 expressed in BHK cells


Bioorg Med Chem Lett 16: 196-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.014
BindingDB Entry DOI: 10.7270/Q2DZ0932
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50226465
PNG
(CHEMBL402063 | E-guggulsterone | pregna-4,17(20)-c...)
Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |w:1.0,t:10|
Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
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201n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Progesterone receptor


J Med Chem 48: 6948-55 (2005)


Article DOI: 10.1021/jm0505056
BindingDB Entry DOI: 10.7270/Q20V8DKV
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50226465
PNG
(CHEMBL402063 | E-guggulsterone | pregna-4,17(20)-c...)
Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |w:1.0,t:10|
Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
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224n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Glucorticoid receptor


J Med Chem 48: 6948-55 (2005)


Article DOI: 10.1021/jm0505056
BindingDB Entry DOI: 10.7270/Q20V8DKV
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM21725
PNG
((1S,2R,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethy...)
Show SMILES [H][C@@]12CC(=O)C(=CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |w:6.6,t:20|
Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
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224n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Progesterone receptor


J Med Chem 48: 6948-55 (2005)


Article DOI: 10.1021/jm0505056
BindingDB Entry DOI: 10.7270/Q20V8DKV
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50226465
PNG
(CHEMBL402063 | E-guggulsterone | pregna-4,17(20)-c...)
Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |w:1.0,t:10|
Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
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240n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Androgen receptor


J Med Chem 48: 6948-55 (2005)


Article DOI: 10.1021/jm0505056
BindingDB Entry DOI: 10.7270/Q20V8DKV
More data for this
Ligand-Target Pair
Alanine--glyoxylate aminotransferase


(Homo sapiens)
BDBM50601016
PNG
(CHEMBL5204588)
Show SMILES NOCc1cccc(c1)N1CCCC1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00142
BindingDB Entry DOI: 10.7270/Q25T3QJF
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM21725
PNG
((1S,2R,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethy...)
Show SMILES [H][C@@]12CC(=O)C(=CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |w:6.6,t:20|
Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
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252n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Glucorticoid receptor


J Med Chem 48: 6948-55 (2005)


Article DOI: 10.1021/jm0505056
BindingDB Entry DOI: 10.7270/Q20V8DKV
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50070328
PNG
(CHEBI:8862 | Rilmenidine)
Show SMILES C1CC1C(NC1=NCCO1)C1CC1 |t:6|
Show InChI InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)
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300n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50412260
PNG
(CHEMBL273485)
Show SMILES CC(Oc1ccccc1)C1=NCCN1 |t:10|
Show InChI InChI=1S/C11H14N2O/c1-9(11-12-7-8-13-11)14-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
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309n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM21725
PNG
((1S,2R,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethy...)
Show SMILES [H][C@@]12CC(=O)C(=CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |w:6.6,t:20|
Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
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315n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Androgen receptor


J Med Chem 48: 6948-55 (2005)


Article DOI: 10.1021/jm0505056
BindingDB Entry DOI: 10.7270/Q20V8DKV
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50179398
PNG
(CHEMBL94022)
Show SMILES [H][C@@]1(C[C@]1([H])c1ccccc1)C1=NCCN1 |t:13|
Show InChI InChI=1S/C12H14N2/c1-2-4-9(5-3-1)10-8-11(10)12-13-6-7-14-12/h1-5,10-11H,6-8H2,(H,13,14)/t10-,11+/m1/s1
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347n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Alanine--glyoxylate aminotransferase


(Homo sapiens)
BDBM50601013
PNG
(CHEMBL5179589)
Show SMILES Cl.Cc1ccc(CON)cc1
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400n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00142
BindingDB Entry DOI: 10.7270/Q25T3QJF
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50179396
PNG
(CHEMBL1907831)
Show SMILES [H][C@@](C)(CC1=NCCN1)c1ccccc1 |r,t:4|
Show InChI InChI=1S/C12H16N2/c1-10(9-12-13-7-8-14-12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m1/s1
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589n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Alanine--glyoxylate aminotransferase


(Homo sapiens)
BDBM50146579
PNG
(Benzyl-O-Hydroxylamine | CHEMBL443652 | O-Benzylhy...)
Show SMILES NOCc1ccccc1
Show InChI InChI=1S/C7H9NO/c8-9-6-7-4-2-1-3-5-7/h1-5H,6,8H2
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600n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00142
BindingDB Entry DOI: 10.7270/Q25T3QJF
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50179395
PNG
(CHEMBL14640)
Show SMILES C(Oc1ccccc1)C1=NCCN1 |t:9|
Show InChI InChI=1S/C10H12N2O/c1-2-4-9(5-3-1)13-8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)
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708n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Alanine--glyoxylate aminotransferase


(Homo sapiens)
BDBM50601019
PNG
(CHEMBL5199538)
Show SMILES NOCc1cccc(c1)-c1ccc(cc1)C(F)(F)F
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720n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00142
BindingDB Entry DOI: 10.7270/Q25T3QJF
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50179391
PNG
(CHEMBL3593723)
Show SMILES CN1CCCCC1CCn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C20H24N2/c1-21-14-7-6-8-16(21)13-15-22-19-11-4-2-9-17(19)18-10-3-5-12-20(18)22/h2-5,9-12,16H,6-8,13-15H2,1H3
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1.20E+3n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50019848
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1...)
Show SMILES C1CN=C(N1)C1COc2ccccc2O1 |c:2|
Show InChI InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)
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1.26E+3n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 8


(Rattus norvegicus (Rat))
BDBM50007548
PNG
((S)-2-Amino-4-phosphono-butyric acid | (S)-2-amino...)
Show SMILES N[C@@H](CCP(O)(O)=O)C(O)=O |r|
Show InChI InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Displacement of [3H]LY341495 from rat recombinant mGluR8 expressed in BHK cells by SPA assay


Bioorg Med Chem 15: 3161-70 (2007)


Article DOI: 10.1016/j.bmc.2007.02.040
BindingDB Entry DOI: 10.7270/Q2CN74RR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 8


(Rattus norvegicus (Rat))
BDBM50007548
PNG
((S)-2-Amino-4-phosphono-butyric acid | (S)-2-amino...)
Show SMILES N[C@@H](CCP(O)(O)=O)C(O)=O |r|
Show InChI InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Displacement of [3H]LY341495 from rat mGluR8 expressed in BHK cells


Bioorg Med Chem Lett 16: 196-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.014
BindingDB Entry DOI: 10.7270/Q2DZ0932
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alanine--glyoxylate aminotransferase


(Homo sapiens)
BDBM50601021
PNG
(CHEMBL5207995)
Show SMILES NOCc1cc2ccccc2o1
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2.00E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00142
BindingDB Entry DOI: 10.7270/Q25T3QJF
More data for this
Ligand-Target Pair
Alanine--glyoxylate aminotransferase


(Homo sapiens)
BDBM50146551
PNG
(CHEMBL3763498)
Show SMILES Cl.NOCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C13H13NO.ClH/c14-15-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;/h1-9H,10,14H2;1H
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2.00E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00142
BindingDB Entry DOI: 10.7270/Q25T3QJF
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50107109
PNG
((1S,2S,3R)-2-(Amino-carboxy-methyl)-3-(9H-xanthen-...)
Show SMILES NC([C@H]1[C@@H](CC2c3ccccc3Oc3ccccc23)[C@@H]1C(O)=O)C(O)=O
Show InChI InChI=1S/C20H19NO5/c21-18(20(24)25)16-13(17(16)19(22)23)9-12-10-5-1-3-7-14(10)26-15-8-4-2-6-11(12)15/h1-8,12-13,16-18H,9,21H2,(H,22,23)(H,24,25)/t13-,16+,17+,18?/m1/s1
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antibodypedia
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2.70E+3n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Antagonistic activity against stimulation of GTP (gamma) 35 S binding by glutamate in membranes from CHO cells expressing human Metabotropic glutamat...


Bioorg Med Chem Lett 11: 3179-82 (2001)


BindingDB Entry DOI: 10.7270/Q27M08H1
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Ligand-Target Pair
Metabotropic glutamate receptor 8


(Rattus norvegicus (Rat))
BDBM17657
PNG
((2S)-2-aminopentanedioic acid | (S)-Glu | D-Glutam...)
Show SMILES N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
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3.40E+3n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Displacement of [3H]LY341495 from rat mGluR8 expressed in BHK cells


Bioorg Med Chem Lett 16: 196-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.014
BindingDB Entry DOI: 10.7270/Q2DZ0932
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Ligand-Target Pair
Alanine--glyoxylate aminotransferase


(Homo sapiens)
BDBM50146408
PNG
(CHEMBL3764504)
Show SMILES Cl.NOCc1cccc(F)c1
Show InChI InChI=1S/C7H8FNO.ClH/c8-7-3-1-2-6(4-7)5-10-9;/h1-4H,5,9H2;1H
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3.40E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00142
BindingDB Entry DOI: 10.7270/Q25T3QJF
More data for this
Ligand-Target Pair
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