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Compile Data Set for Download or QSAR

Found 423 hits with Last Name = 'mccluskey' and Initial = 'a'   
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
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50128358
PNG
(CHEMBL3629347)
Show SMILES CCCCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52?,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/s2
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0.140n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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0.170n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50176065
PNG
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
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0.220n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50008735
PNG
((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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0.280n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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0.710n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM28582
PNG
(1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | CHE...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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1.60n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054245
PNG
(5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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1.70n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054252
PNG
(5-Bromo-N-cyclopropylmethyl-2-methyl-N-propyl-N'-(...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Br
Show InChI InChI=1S/C18H20BrCl3N4/c1-3-6-26(9-11-4-5-11)18-15(19)17(23-10(2)24-18)25-16-13(21)7-12(20)8-14(16)22/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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2n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-CRH binding to human Corticotropin releasing factor receptor 1


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50233962
PNG
(CHEMBL4068783)
Show SMILES CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(O)=O |r|
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2n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50176062
PNG
(3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-...)
Show SMILES CNCCCC1c2ccccc2C=Cc2ccccc12 |c:13|
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
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2.10n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054250
PNG
(CHEMBL306482 | N-Cyclopropylmethyl-2,5-dimethyl-N-...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1C
Show InChI InChI=1S/C19H23Cl3N4/c1-4-7-26(10-13-5-6-13)19-11(2)18(23-12(3)24-19)25-17-15(21)8-14(20)9-16(17)22/h8-9,13H,4-7,10H2,1-3H3,(H,23,24,25)
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2.30n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054248
PNG
(2,5-Dimethyl-N,N-dipropyl-N'-(2,4,6-trichloro-phen...)
Show SMILES CCCN(CCC)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1C
Show InChI InChI=1S/C18H23Cl3N4/c1-5-7-25(8-6-2)18-11(3)17(22-12(4)23-18)24-16-14(20)9-13(19)10-15(16)21/h9-10H,5-8H2,1-4H3,(H,22,23,24)
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2.5n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054253
PNG
(CHEMBL77716 | N-Cyclopropylmethyl-5-ethyl-2-methyl...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1CC
Show InChI InChI=1S/C20H25Cl3N4/c1-4-8-27(11-13-6-7-13)20-15(5-2)19(24-12(3)25-20)26-18-16(22)9-14(21)10-17(18)23/h9-10,13H,4-8,11H2,1-3H3,(H,24,25,26)
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3.80n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50005534
PNG
(1-(1-(benzo[b]thiophen-2-yl)cyclohexyl)piperidine ...)
Show SMILES C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1
Show InChI InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2
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6.20n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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24n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054246
PNG
(CHEMBL77006 | N-Cyclopropylmethyl-2-methyl-N-propy...)
Show SMILES CCCN(CC1CC1)c1cc(Nc2c(Cl)cc(Cl)cc2Cl)nc(C)n1
Show InChI InChI=1S/C18H21Cl3N4/c1-3-6-25(10-12-4-5-12)17-9-16(22-11(2)23-17)24-18-14(20)7-13(19)8-15(18)21/h7-9,12H,3-6,10H2,1-2H3,(H,22,23,24)
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30n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054225
PNG
(CHEMBL306618 | N-Cyclopropylmethyl-6-methyl-N-prop...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1
Show InChI InChI=1S/C20H29N5/c1-6-9-25(12-17-7-8-17)20-22-16(5)21-19(24-20)23-18-14(3)10-13(2)11-15(18)4/h10-11,17H,6-9,12H2,1-5H3,(H,21,22,23,24)
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57n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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61n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054226
PNG
(CHEMBL77391 | N,N-Diallyl-6-methyl-N'-(2,4,6-trime...)
Show SMILES Cc1cc(C)c(Nc2nc(C)nc(n2)N(CC=C)CC=C)c(C)c1
Show InChI InChI=1S/C19H25N5/c1-7-9-24(10-8-2)19-21-16(6)20-18(23-19)22-17-14(4)11-13(3)12-15(17)5/h7-8,11-12H,1-2,9-10H2,3-6H3,(H,20,21,22,23)
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115n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054230
PNG
(6-Methyl-N,N-dipropyl-N'-(2,4,6-trimethyl-phenyl)-...)
Show SMILES CCCN(CCC)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1
Show InChI InChI=1S/C19H29N5/c1-7-9-24(10-8-2)19-21-16(6)20-18(23-19)22-17-14(4)11-13(3)12-15(17)5/h11-12H,7-10H2,1-6H3,(H,20,21,22,23)
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130n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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130n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054246
PNG
(CHEMBL77006 | N-Cyclopropylmethyl-2-methyl-N-propy...)
Show SMILES CCCN(CC1CC1)c1cc(Nc2c(Cl)cc(Cl)cc2Cl)nc(C)n1
Show InChI InChI=1S/C18H21Cl3N4/c1-3-6-25(10-12-4-5-12)17-9-16(22-11(2)23-17)24-18-14(20)7-13(19)8-15(18)21/h7-9,12H,3-6,10H2,1-2H3,(H,22,23,24)
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253n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054221
PNG
(CHEMBL419636 | N,N-Dibutyl-6-methyl-N'-(2,4,6-trim...)
Show SMILES CCCCN(CCCC)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1
Show InChI InChI=1S/C21H33N5/c1-7-9-11-26(12-10-8-2)21-23-18(6)22-20(25-21)24-19-16(4)13-15(3)14-17(19)5/h13-14H,7-12H2,1-6H3,(H,22,23,24,25)
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490n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054216
PNG
(CHEMBL307419 | N-Benzyl-6-methyl-N-propyl-N'-(2,4,...)
Show SMILES CCCN(Cc1ccccc1)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1
Show InChI InChI=1S/C23H29N5/c1-6-12-28(15-20-10-8-7-9-11-20)23-25-19(5)24-22(27-23)26-21-17(3)13-16(2)14-18(21)4/h7-11,13-14H,6,12,15H2,1-5H3,(H,24,25,26,27)
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490n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))
BDBM181119
PNG
(US9138393, Cimetidine | US9144538, Cimetidine)
Show SMILES CN\C(NC#N)=N\CCSCc1nc[nH]c1C
Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
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490n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50004713
PNG
((R)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@H](Cc3ccccc3)CN12 |t:4,19|
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m1/s1
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620n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054239
PNG
(CHEMBL78035 | [4-(3,6-Dihydro-2H-pyridin-1-yl)-6-m...)
Show SMILES Cc1cc(C)c(Nc2nc(C)nc(n2)N2CCC=CC2)c(C)c1 |c:18|
Show InChI InChI=1S/C18H23N5/c1-12-10-13(2)16(14(3)11-12)21-17-19-15(4)20-18(22-17)23-8-6-5-7-9-23/h5-6,10-11H,7-9H2,1-4H3,(H,19,20,21,22)
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1.05E+3n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054219
PNG
(CHEMBL305671 | N-Benzyl-N-butyl-6-methyl-N'-(2,4,6...)
Show SMILES CCCCN(Cc1ccccc1)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1
Show InChI InChI=1S/C24H31N5/c1-6-7-13-29(16-21-11-9-8-10-12-21)24-26-20(5)25-23(28-24)27-22-18(3)14-17(2)15-19(22)4/h8-12,14-15H,6-7,13,16H2,1-5H3,(H,25,26,27,28)
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1.05E+3n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054255
PNG
(CHEMBL80806 | N-Cyclopropylmethyl-2-methyl-N-propy...)
Show SMILES CCCN(CC1CC1)c1cc(Nc2c(C)cc(C)cc2C)nc(C)n1
Show InChI InChI=1S/C21H30N4/c1-6-9-25(13-18-7-8-18)20-12-19(22-17(5)23-20)24-21-15(3)10-14(2)11-16(21)4/h10-12,18H,6-9,13H2,1-5H3,(H,22,23,24)
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1.39E+3n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054223
PNG
(CHEMBL307871 | N-Benzyl-N-ethyl-6-methyl-N'-(2,4,6...)
Show SMILES CCN(Cc1ccccc1)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1
Show InChI InChI=1S/C22H27N5/c1-6-27(14-19-10-8-7-9-11-19)22-24-18(5)23-21(26-22)25-20-16(3)12-15(2)13-17(20)4/h7-13H,6,14H2,1-5H3,(H,23,24,25,26)
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1.47E+3n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50004721
PNG
((S)-8-Benzyl-3-phenyl-5-propoxy-7,8-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(ncn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12 |t:4,19|
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(24-16-28(22)19-11-7-4-8-12-19)21-25-18(15-27(21)23)14-17-9-5-3-6-10-17/h3-12,16,18H,2,13-15H2,1H3/t18-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A2a receptor from rat striata


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054241
PNG
(6-Methyl-N-(4-trifluoromethyl-benzyl)-N'-(2,4,6-tr...)
Show SMILES Cc1cc(C)c(Nc2nc(C)nc(NCc3ccc(cc3)C(F)(F)F)n2)c(C)c1
Show InChI InChI=1S/C21H22F3N5/c1-12-9-13(2)18(14(3)10-12)28-20-27-15(4)26-19(29-20)25-11-16-5-7-17(8-6-16)21(22,23)24/h5-10H,11H2,1-4H3,(H2,25,26,27,28,29)
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1.69E+3n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054234
PNG
(6,N-Dimethyl-N-phenethyl-N'-(2,4,6-trimethyl-pheny...)
Show SMILES CN(CCc1ccccc1)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1
Show InChI InChI=1S/C22H27N5/c1-15-13-16(2)20(17(3)14-15)25-21-23-18(4)24-22(26-21)27(5)12-11-19-9-7-6-8-10-19/h6-10,13-14H,11-12H2,1-5H3,(H,23,24,25,26)
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2.10E+3n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50366576
PNG
(CHEMBL609546)
Show SMILES OC[C@@H]1OC([C@@H](O)[C@H]1O)n1cnc2C3=N[C@H](Cc4ccccc4)CN3C=Nc12 |r,c:28,t:14|
Show InChI InChI=1S/C19H21N5O4/c25-8-13-15(26)16(27)19(28-13)24-10-20-14-17(24)21-9-23-7-12(22-18(14)23)6-11-4-2-1-3-5-11/h1-5,9-10,12-13,15-16,19,25-27H,6-8H2/t12-,13+,15+,16+,19?/m1/s1
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2.23E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50366578
PNG
(CHEMBL609547)
Show SMILES OC[C@@H]1OC([C@@H](O)[C@H]1O)n1cnc2C3=N[C@@H](Cc4ccccc4)CN3C=Nc12 |r,c:28,t:14|
Show InChI InChI=1S/C19H21N5O4/c25-8-13-15(26)16(27)19(28-13)24-10-20-14-17(24)21-9-23-7-12(22-18(14)23)6-11-4-2-1-3-5-11/h1-5,9-10,12-13,15-16,19,25-27H,6-8H2/t12-,13-,15-,16-,19?/m0/s1
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2.99E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50004722
PNG
((R)-8-Benzyl-3-phenyl-5-propoxy-7,8-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(ncn2-c2ccccc2)C2=N[C@H](Cc3ccccc3)CN12 |t:4,19|
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(24-16-28(22)19-11-7-4-8-12-19)21-25-18(15-27(21)23)14-17-9-5-3-6-10-17/h3-12,16,18H,2,13-15H2,1H3/t18-/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50004714
PNG
((S)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12 |t:4,19|
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m0/s1
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3.30E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A2a receptor from rat striata


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50366573
PNG
(CHEMBL607912)
Show SMILES OC[C@@H]1OC([C@@H](O)[C@H]1O)n1cnc2C3=N[C@@H](CN3C=Nc12)c1ccccc1 |r,c:20,t:14|
Show InChI InChI=1S/C18H19N5O4/c24-7-12-14(25)15(26)18(27-12)23-9-19-13-16(23)20-8-22-6-11(21-17(13)22)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,24-26H,6-7H2/t11-,12-,14-,15-,18?/m0/s1
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3.82E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50366572
PNG
(CHEMBL607911)
Show SMILES OC[C@@H]1OC([C@@H](O)[C@H]1O)n1cnc2C3=N[C@H](CN3C=Nc12)c1ccccc1 |r,c:20,t:14|
Show InChI InChI=1S/C18H19N5O4/c24-7-12-14(25)15(26)18(27-12)23-9-19-13-16(23)20-8-22-6-11(21-17(13)22)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,24-26H,6-7H2/t11-,12+,14+,15+,18?/m1/s1
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4.54E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50004716
PNG
((2R,3R)-2-Methyl-3,7-diphenyl-5-propoxy-2,7-dihydr...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@H](C)[C@H](N12)c1ccccc1 |t:4,19|
Show InChI InChI=1S/C23H23N5O/c1-3-14-29-23-26-22-19(15-24-28(22)18-12-8-5-9-13-18)21-25-16(2)20(27(21)23)17-10-6-4-7-11-17/h4-13,15-16,20H,3,14H2,1-2H3/t16-,20+/m1/s1
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7.40E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50078345
PNG
(CHEMBL309789 | N-Cyclopropylmethyl-6-methyl-N-prop...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(OC)cc(OC)cc2OC)n1
Show InChI InChI=1S/C20H29N5O3/c1-6-9-25(12-14-7-8-14)20-22-13(2)21-19(24-20)23-18-16(27-4)10-15(26-3)11-17(18)28-5/h10-11,14H,6-9,12H2,1-5H3,(H,21,22,23,24)
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8.00E+3n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50004721
PNG
((S)-8-Benzyl-3-phenyl-5-propoxy-7,8-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(ncn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12 |t:4,19|
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(24-16-28(22)19-11-7-4-8-12-19)21-25-18(15-27(21)23)14-17-9-5-3-6-10-17/h3-12,16,18H,2,13-15H2,1H3/t18-/m0/s1
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9.00E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50004714
PNG
((S)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12 |t:4,19|
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m0/s1
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9.40E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054235
PNG
(CHEMBL78203 | N-Cyclopropylmethyl-6-ethyl-N-propyl...)
Show SMILES CCCN(CC1CC1)c1nc(CC)nc(Nc2c(C)cc(C)cc2C)n1
Show InChI InChI=1S/C21H31N5/c1-6-10-26(13-17-8-9-17)21-23-18(7-2)22-20(25-21)24-19-15(4)11-14(3)12-16(19)5/h11-12,17H,6-10,13H2,1-5H3,(H,22,23,24,25)
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50004716
PNG
((2R,3R)-2-Methyl-3,7-diphenyl-5-propoxy-2,7-dihydr...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@H](C)[C@H](N12)c1ccccc1 |t:4,19|
Show InChI InChI=1S/C23H23N5O/c1-3-14-29-23-26-22-19(15-24-28(22)18-12-8-5-9-13-18)21-25-16(2)20(27(21)23)17-10-6-4-7-11-17/h4-13,15-16,20H,3,14H2,1-2H3/t16-,20+/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A2a receptor from rat striata


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50366579
PNG
(CHEMBL608068)
Show SMILES C[C@@H]1N=C2N(C=Nc3c2ncn3C2O[C@@H](CO)[C@H](O)[C@@H]2O)[C@H]1c1ccccc1 |r,c:2,5|
Show InChI InChI=1S/C19H21N5O4/c1-10-14(11-5-3-2-4-6-11)23-9-21-17-13(18(23)22-10)20-8-24(17)19-16(27)15(26)12(7-25)28-19/h2-6,8-10,12,14-16,19,25-27H,7H2,1H3/t10-,12-,14+,15-,16-,19?/m0/s1
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1.12E+4n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50366577
PNG
(CHEMBL609247)
Show SMILES C[C@H]1N=C2N(C=Nc3c2ncn3C2O[C@@H](CO)[C@H](O)[C@@H]2O)[C@@H]1c1ccccc1 |r,c:2,5|
Show InChI InChI=1S/C19H21N5O4/c1-10-14(11-5-3-2-4-6-11)23-9-21-17-13(18(23)22-10)20-8-24(17)19-16(27)15(26)12(7-25)28-19/h2-6,8-10,12,14-16,19,25-27H,7H2,1H3/t10-,12+,14+,15+,16+,19?/m1/s1
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1.26E+4n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50366576
PNG
(CHEMBL609546)
Show SMILES OC[C@@H]1OC([C@@H](O)[C@H]1O)n1cnc2C3=N[C@H](Cc4ccccc4)CN3C=Nc12 |r,c:28,t:14|
Show InChI InChI=1S/C19H21N5O4/c25-8-13-15(26)16(27)19(28-13)24-10-20-14-17(24)21-9-23-7-12(22-18(14)23)6-11-4-2-1-3-5-11/h1-5,9-10,12-13,15-16,19,25-27H,6-8H2/t12-,13+,15+,16+,19?/m1/s1
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1.35E+4n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A2a receptor from rat striata


Bioorg Med Chem Lett 8: 695-8 (1999)


BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
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