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40 similar compounds to monomer 50266779

Compile data set for download or QSAR
Wt: 373.3
BDBM50208945
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Wt: 357.3
BDBM50241166
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Wt: 331.4
BDBM50014529
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Wt: 364.4
BDBM50093494
Wt: 291.3
BDBM50162480
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Wt: 190.2
BDBM50246844
Wt: 1503.7
BDBM50266997
Wt: 1489.7
BDBM50266998
Wt: 373.8
BDBM50267003
Wt: 433.5
BDBM50267035
Wt: 220.6
BDBM50266778
Wt: 366.8
BDBM50266780
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Wt: 359.4
BDBM50266785
Wt: 367.8
BDBM50266786
Wt: 457.3
BDBM50266969
Displayed 1 to 15 (of 40 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 68 hits for monomerid = 50208945,50241166,50014529,50093494,50162480,50246844,50266997,50266998,50267003,50267035,50266778,50266780,50266785,50266786,50266969   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50266969
PNG
(CHEMBL4093656)
Show SMILES Clc1cccc(N2CCN(CCCCNC(=O)c3cnc4ccccc4c3)CC2)c1Cl
Show InChI InChI=1S/C24H26Cl2N4O/c25-20-7-5-9-22(23(20)26)30-14-12-29(13-15-30)11-4-3-10-27-24(31)19-16-18-6-1-2-8-21(18)28-17-19/h1-2,5-9,16-17H,3-4,10-15H2,(H,27,31)
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0.172n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method


J Med Chem 60: 580-593 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01148
BindingDB Entry DOI: 10.7270/Q2PV6NVS
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50266998
PNG
(CHEMBL4088524)
Show SMILES CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
Show InChI InChI=1S/C70H100N14O18S2/c1-7-10-24-43-59(91)73-44(31-41-20-13-11-14-21-41)60(92)76-47(35-85)61(93)81-56(39(5)9-3)70(102)84-30-19-27-52(84)69(101)83-29-18-26-51(83)65(97)80-55(38(4)8-2)66(98)77-49-37-104-103-36-48(62(94)72-43)78-67(99)57(40(6)86)79-53(87)34-71-58(90)45(33-54(88)89)74-64(96)50-25-17-28-82(50)68(100)46(75-63(49)95)32-42-22-15-12-16-23-42/h11-16,20-23,38-40,43-52,55-57,85-86H,7-10,17-19,24-37H2,1-6H3,(H,71,90)(H,72,94)(H,73,91)(H,74,96)(H,75,95)(H,76,92)(H,77,98)(H,78,99)(H,79,87)(H,80,97)(H,81,93)(H,88,89)/t38-,39-,40+,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-/m0/s1
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7.30n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins


J Med Chem 60: 658-667 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01509
BindingDB Entry DOI: 10.7270/Q2FB55DF
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50266969
PNG
(CHEMBL4093656)
Show SMILES Clc1cccc(N2CCN(CCCCNC(=O)c3cnc4ccccc4c3)CC2)c1Cl
Show InChI InChI=1S/C24H26Cl2N4O/c25-20-7-5-9-22(23(20)26)30-14-12-29(13-15-30)11-4-3-10-27-24(31)19-16-18-6-1-2-8-21(18)28-17-19/h1-2,5-9,16-17H,3-4,10-15H2,(H,27,31)
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10n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method


J Med Chem 60: 580-593 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01148
BindingDB Entry DOI: 10.7270/Q2PV6NVS
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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41.3n/an/an/an/an/an/an/an/a



Università di Camerino

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A3 receptor


J Med Chem 51: 4260-9 (2008)


Article DOI: 10.1021/jm800205c
BindingDB Entry DOI: 10.7270/Q2MG7P90
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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120n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor on rat whole brain membrane using [3H]N6-cyclohexyladenosine


J Med Chem 31: 271-3 (1988)


Article DOI: 10.1021/jm00396a044
BindingDB Entry DOI: 10.7270/Q23R0TFW
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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120n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably trans...


J Med Chem 38: 1174-88 (1995)


Article DOI: 10.1021/jm00007a014
BindingDB Entry DOI: 10.7270/Q2HQ40KN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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120n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.


J Med Chem 38: 1174-88 (1995)


Article DOI: 10.1021/jm00007a014
BindingDB Entry DOI: 10.7270/Q2HQ40KN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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120n/an/an/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database




Mol Pharmacol 29: 331-46 (1986)


BindingDB Entry DOI: 10.7270/Q2MK6BDV
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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120n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.


J Med Chem 32: 1667-73 (1989)

Checked by Author
Article DOI: 10.1021/jm00128a002
BindingDB Entry DOI: 10.7270/Q2BR8SS5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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120n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.


J Med Chem 30: 1709-11 (1987)


Article DOI: 10.1021/jm00393a003
BindingDB Entry DOI: 10.7270/Q2SJ1M5B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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125n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor


J Med Chem 33: 3127-30 (1991)


Article DOI: 10.1021/jm00174a004
BindingDB Entry DOI: 10.7270/Q2ZC83GN
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50266997
PNG
(CHEMBL4078196)
Show SMILES CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N2
Show InChI InChI=1S/C70H98N14O19S2/c1-6-9-23-42-59(92)74-43(30-40-19-12-10-13-20-40)60(93)77-47(35-85)62(95)81-57(39(5)8-3)70(103)84-29-18-26-52(84)69(102)83-28-17-25-51(83)66(99)80-56(38(4)7-2)67(100)79-49-37-105-104-36-48(63(96)73-42)78-61(94)45(33-55(89)90)72-53(86)34-71-58(91)44(32-54(87)88)75-65(98)50-24-16-27-82(50)68(101)46(76-64(49)97)31-41-21-14-11-15-22-41/h10-15,19-22,38-39,42-52,56-57,85H,6-9,16-18,23-37H2,1-5H3,(H,71,91)(H,72,86)(H,73,96)(H,74,92)(H,75,98)(H,76,97)(H,77,93)(H,78,94)(H,79,100)(H,80,99)(H,81,95)(H,87,88)(H,89,90)/t38-,39-,42?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1
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160n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins


J Med Chem 60: 658-667 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01509
BindingDB Entry DOI: 10.7270/Q2FB55DF
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Rattus norvegicus)
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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203n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [3H]S-(4-Nitrobenzyl)-6-thioinosine binding to adenosine uptake sites in rat brain membranes


J Med Chem 37: 3614-21 (1994)


Article DOI: 10.1021/jm00047a018
BindingDB Entry DOI: 10.7270/Q2348M1V
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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280n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity to A2 adenosine receptor in rat striatal membranes by [3H]NECA (1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl-beta-D-ribofuranuronamide)...


J Med Chem 30: 1709-11 (1987)


Article DOI: 10.1021/jm00393a003
BindingDB Entry DOI: 10.7270/Q2SJ1M5B
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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280n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2 receptor on rat striatal membrane using [3H]NECA as radioligand


J Med Chem 31: 271-3 (1988)


Article DOI: 10.1021/jm00396a044
BindingDB Entry DOI: 10.7270/Q23R0TFW
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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285n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand


J Med Chem 38: 1174-88 (1995)


Article DOI: 10.1021/jm00007a014
BindingDB Entry DOI: 10.7270/Q2HQ40KN
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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285n/an/an/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database




Mol Pharmacol 29: 331-46 (1986)


BindingDB Entry DOI: 10.7270/Q2MK6BDV
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50267035
PNG
(CHEMBL4071899)
Show SMILES COc1ccc(F)c(c1)-c1ccc(Cc2ccc(cc2)N2CCC[C@H]2CC(O)=O)c(C)c1
Show InChI InChI=1S/C27H28FNO3/c1-18-14-21(25-17-24(32-2)11-12-26(25)28)8-7-20(18)15-19-5-9-22(10-6-19)29-13-3-4-23(29)16-27(30)31/h5-12,14,17,23H,3-4,13,15-16H2,1-2H3,(H,30,31)/t23-/m0/s1
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310n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method


J Med Chem 60: 1417-1431 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01559
BindingDB Entry DOI: 10.7270/Q25X2CD5
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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350n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding of Adenosine A2 receptor in whole rat brain membrane using [3H]CHA as a Radioligand


J Med Chem 33: 3127-30 (1991)


Article DOI: 10.1021/jm00174a004
BindingDB Entry DOI: 10.7270/Q2ZC83GN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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550n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity athuman Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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733n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membranes


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50246844
PNG
(CHEMBL4089684)
Show SMILES C[C@H]1CNC(=N)N1Cc1cccnc1
Show InChI InChI=1S/C10H14N4/c1-8-5-13-10(11)14(8)7-9-3-2-4-12-6-9/h2-4,6,8H,5,7H2,1H3,(H2,11,13)/t8-/m0/s1
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1.36E+3n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs


J Med Chem 60: 10092-10104 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01250
BindingDB Entry DOI: 10.7270/Q2PG1V5M
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50208945
PNG
(CHEMBL224024 | N6-(4-hydroxybenzyl)adenine ribosid...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(O)cc3)ncnc12
Show InChI InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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2.62E+3n/an/an/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A2A receptor in rat brain striatum


J Nat Prod 70: 571-4 (2007)


Article DOI: 10.1021/np0605182
BindingDB Entry DOI: 10.7270/Q2MW2GTG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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4.45E+3n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-3/Beta-4


(Rattus norvegicus (Rat))
BDBM50246844
PNG
(CHEMBL4089684)
Show SMILES C[C@H]1CNC(=N)N1Cc1cccnc1
Show InChI InChI=1S/C10H14N4/c1-8-5-13-10(11)14(8)7-9-3-2-4-12-6-9/h2-4,6,8H,5,7H2,1H3,(H2,11,13)/t8-/m0/s1
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3.65E+4n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs


J Med Chem 60: 10092-10104 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01250
BindingDB Entry DOI: 10.7270/Q2PG1V5M
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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2.80E+6n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana GAPDH(glyceraldehyde-3-phosphate dehydrogenase)


Bioorg Med Chem Lett 8: 3505-10 (1999)


Article DOI: 10.1016/s0960-894x(98)00635-0
BindingDB Entry DOI: 10.7270/Q26Q1XR4
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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n/an/an/an/a 1.59E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase


J Med Chem 51: 2088-99 (2008)


Article DOI: 10.1021/jm701442d
BindingDB Entry DOI: 10.7270/Q2R49RNV
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50014529
PNG
(CHEMBL3261165)
Show SMILES C[C@@H](CCc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C
Show InChI InChI=1S/C19H25NO2S/c1-14-12-15(2)19(16(3)13-14)23(21,22)20-17(4)10-11-18-8-6-5-7-9-18/h5-9,12-13,17,20H,10-11H2,1-4H3/t17-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human glucocorticoid receptor by fluorescence polarization assay


Bioorg Med Chem Lett 24: 2571-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.070
BindingDB Entry DOI: 10.7270/Q2JQ12J6
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50093494
PNG
(CHEMBL3585602)
Show SMILES Cc1cccc(CNc2cc(C)cn3c2nc(cc3=O)N2CCOCC2)c1
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11?,13-,14-,17?/m0/s1
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n/an/a 400n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol subst...


Bioorg Med Chem 23: 3796-808 (2015)


Article DOI: 10.1016/j.bmc.2015.03.073
BindingDB Entry DOI: 10.7270/Q29K4D0R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50093494
PNG
(CHEMBL3585602)
Show SMILES Cc1cccc(CNc2cc(C)cn3c2nc(cc3=O)N2CCOCC2)c1
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11?,13-,14-,17?/m0/s1
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n/an/a 200n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human p110delta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol subst...


Bioorg Med Chem 23: 3796-808 (2015)


Article DOI: 10.1016/j.bmc.2015.03.073
BindingDB Entry DOI: 10.7270/Q29K4D0R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50093494
PNG
(CHEMBL3585602)
Show SMILES Cc1cccc(CNc2cc(C)cn3c2nc(cc3=O)N2CCOCC2)c1
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11?,13-,14-,17?/m0/s1
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n/an/a 130n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substr...


Bioorg Med Chem 23: 3796-808 (2015)


Article DOI: 10.1016/j.bmc.2015.03.073
BindingDB Entry DOI: 10.7270/Q29K4D0R
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50208945
PNG
(CHEMBL224024 | N6-(4-hydroxybenzyl)adenine ribosid...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(O)cc3)ncnc12
Show InChI InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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n/an/a 4.66E+3n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A2A receptor in rat brain striatum


J Nat Prod 70: 571-4 (2007)


Article DOI: 10.1021/np0605182
BindingDB Entry DOI: 10.7270/Q2MW2GTG
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50162480
PNG
(CHEMBL3793200)
Show SMILES Cc1c(sc2ncn(C)c(=O)c12)C(=O)N1CCCCC1
Show InChI InChI=1S/C14H17N3O2S/c1-9-10-12(15-8-16(2)13(10)18)20-11(9)14(19)17-6-4-3-5-7-17/h8H,3-7H2,1-2H3
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n/an/a<6.31E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis


J Med Chem 59: 2452-67 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01607
BindingDB Entry DOI: 10.7270/Q2GQ70NC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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n/an/an/an/a 384n/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human adenosine A3 receptor


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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n/an/a 4.20E+6n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibitory activity measured for Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) in Leishmania. mexicana


J Med Chem 41: 4790-9 (1998)


Article DOI: 10.1021/jm9802620
BindingDB Entry DOI: 10.7270/Q2Q240ZW
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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n/an/a 126n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


J Med Chem 35: 629-35 (1992)

Checked by Author
Article DOI: 10.1021/jm00082a003
BindingDB Entry DOI: 10.7270/Q23R0V5Q
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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n/an/a 1.07E+4n/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to ENT1 transporter


Bioorg Med Chem 16: 3848-65 (2008)


Article DOI: 10.1016/j.bmc.2008.01.044
BindingDB Entry DOI: 10.7270/Q2GM8866
More data for this
Ligand-Target Pair
Lysyl oxidase homolog 2


(Homo sapiens (Human))
BDBM50266786
PNG
(CHEMBL4063337)
Show SMILES Cl.NCc1ccnc(Oc2cccc(c2)C(=O)N2C[C@@H](O)[C@H](F)C2)c1
Show InChI InChI=1S/C17H18FN3O3.ClH/c18-14-9-21(10-15(14)22)17(23)12-2-1-3-13(7-12)24-16-6-11(8-19)4-5-20-16;/h1-7,14-15,22H,8-10,19H2;1H/t14-,15-;/m1./s1
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n/an/a 110n/an/an/an/an/an/a



PharmAkea Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs fo...


J Med Chem 60: 4403-4423 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00345
BindingDB Entry DOI: 10.7270/Q2QV3Q0K
More data for this
Ligand-Target Pair
Lysyl oxidase homolog 2


(Mus musculus)
BDBM50266786
PNG
(CHEMBL4063337)
Show SMILES Cl.NCc1ccnc(Oc2cccc(c2)C(=O)N2C[C@@H](O)[C@H](F)C2)c1
Show InChI InChI=1S/C17H18FN3O3.ClH/c18-14-9-21(10-15(14)22)17(23)12-2-1-3-13(7-12)24-16-6-11(8-19)4-5-20-16;/h1-7,14-15,22H,8-10,19H2;1H/t14-,15-;/m1./s1
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n/an/a 100n/an/an/an/an/an/a



PharmAkea Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse LOXL2 expressed in mouse whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP prein...


J Med Chem 60: 4403-4423 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00345
BindingDB Entry DOI: 10.7270/Q2QV3Q0K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50266786
PNG
(CHEMBL4063337)
Show SMILES Cl.NCc1ccnc(Oc2cccc(c2)C(=O)N2C[C@@H](O)[C@H](F)C2)c1
Show InChI InChI=1S/C17H18FN3O3.ClH/c18-14-9-21(10-15(14)22)17(23)12-2-1-3-13(7-12)24-16-6-11(8-19)4-5-20-16;/h1-7,14-15,22H,8-10,19H2;1H/t14-,15-;/m1./s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



PharmAkea Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC-MS/MS analysis


J Med Chem 60: 4403-4423 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00345
BindingDB Entry DOI: 10.7270/Q2QV3Q0K
More data for this
Ligand-Target Pair
Lysyl oxidase


(Homo sapiens (Human))
BDBM50266785
PNG
(CHEMBL4066192)
Show SMILES NCc1ccnc(Oc2cccc(c2)C(=O)N2CCc3ccccc3C2)c1
Show InChI InChI=1S/C22H21N3O2/c23-14-16-8-10-24-21(12-16)27-20-7-3-6-18(13-20)22(26)25-11-9-17-4-1-2-5-19(17)15-25/h1-8,10,12-13H,9,11,14-15,23H2
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n/an/a 2.80E+3n/an/an/an/an/an/a



PharmAkea Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs foll...


J Med Chem 60: 4403-4423 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00345
BindingDB Entry DOI: 10.7270/Q2QV3Q0K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50266786
PNG
(CHEMBL4063337)
Show SMILES Cl.NCc1ccnc(Oc2cccc(c2)C(=O)N2C[C@@H](O)[C@H](F)C2)c1
Show InChI InChI=1S/C17H18FN3O3.ClH/c18-14-9-21(10-15(14)22)17(23)12-2-1-3-13(7-12)24-16-6-11(8-19)4-5-20-16;/h1-7,14-15,22H,8-10,19H2;1H/t14-,15-;/m1./s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



PharmAkea Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 human liver microsomes after 10 mins by LC-MS/MS analysis


J Med Chem 60: 4403-4423 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00345
BindingDB Entry DOI: 10.7270/Q2QV3Q0K
More data for this
Ligand-Target Pair
Lysyl oxidase homolog 2


(Rattus norvegicus)
BDBM50266786
PNG
(CHEMBL4063337)
Show SMILES Cl.NCc1ccnc(Oc2cccc(c2)C(=O)N2C[C@@H](O)[C@H](F)C2)c1
Show InChI InChI=1S/C17H18FN3O3.ClH/c18-14-9-21(10-15(14)22)17(23)12-2-1-3-13(7-12)24-16-6-11(8-19)4-5-20-16;/h1-7,14-15,22H,8-10,19H2;1H/t14-,15-;/m1./s1
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n/an/a 120n/an/an/an/an/an/a



PharmAkea Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of rat LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs foll...


J Med Chem 60: 4403-4423 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00345
BindingDB Entry DOI: 10.7270/Q2QV3Q0K
More data for this
Ligand-Target Pair
Lysyl oxidase homolog 2


(Homo sapiens (Human))
BDBM50266786
PNG
(CHEMBL4063337)
Show SMILES Cl.NCc1ccnc(Oc2cccc(c2)C(=O)N2C[C@@H](O)[C@H](F)C2)c1
Show InChI InChI=1S/C17H18FN3O3.ClH/c18-14-9-21(10-15(14)22)17(23)12-2-1-3-13(7-12)24-16-6-11(8-19)4-5-20-16;/h1-7,14-15,22H,8-10,19H2;1H/t14-,15-;/m1./s1
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n/an/a 710n/an/an/an/an/an/a



PharmAkea Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP prein...


J Med Chem 60: 4403-4423 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00345
BindingDB Entry DOI: 10.7270/Q2QV3Q0K
More data for this
Ligand-Target Pair
Lysyl oxidase homolog 2


(Homo sapiens (Human))
BDBM50266786
PNG
(CHEMBL4063337)
Show SMILES Cl.NCc1ccnc(Oc2cccc(c2)C(=O)N2C[C@@H](O)[C@H](F)C2)c1
Show InChI InChI=1S/C17H18FN3O3.ClH/c18-14-9-21(10-15(14)22)17(23)12-2-1-3-13(7-12)24-16-6-11(8-19)4-5-20-16;/h1-7,14-15,22H,8-10,19H2;1H/t14-,15-;/m1./s1
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n/an/a 74n/an/an/an/an/an/a



PharmAkea Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs fo...


J Med Chem 60: 4403-4423 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00345
BindingDB Entry DOI: 10.7270/Q2QV3Q0K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50266786
PNG
(CHEMBL4063337)
Show SMILES Cl.NCc1ccnc(Oc2cccc(c2)C(=O)N2C[C@@H](O)[C@H](F)C2)c1
Show InChI InChI=1S/C17H18FN3O3.ClH/c18-14-9-21(10-15(14)22)17(23)12-2-1-3-13(7-12)24-16-6-11(8-19)4-5-20-16;/h1-7,14-15,22H,8-10,19H2;1H/t14-,15-;/m1./s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



PharmAkea Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC-MS/MS analysis


J Med Chem 60: 4403-4423 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00345
BindingDB Entry DOI: 10.7270/Q2QV3Q0K
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50266786
PNG
(CHEMBL4063337)
Show SMILES Cl.NCc1ccnc(Oc2cccc(c2)C(=O)N2C[C@@H](O)[C@H](F)C2)c1
Show InChI InChI=1S/C17H18FN3O3.ClH/c18-14-9-21(10-15(14)22)17(23)12-2-1-3-13(7-12)24-16-6-11(8-19)4-5-20-16;/h1-7,14-15,22H,8-10,19H2;1H/t14-,15-;/m1./s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



PharmAkea Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 10 mins by LC-MS/MS analysis


J Med Chem 60: 4403-4423 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00345
BindingDB Entry DOI: 10.7270/Q2QV3Q0K
More data for this
Ligand-Target Pair
Lysyl oxidase homolog 2


(Homo sapiens (Human))
BDBM50266785
PNG
(CHEMBL4066192)
Show SMILES NCc1ccnc(Oc2cccc(c2)C(=O)N2CCc3ccccc3C2)c1
Show InChI InChI=1S/C22H21N3O2/c23-14-16-8-10-24-21(12-16)27-20-7-3-6-18(13-20)22(26)25-11-9-17-4-1-2-5-19(17)15-25/h1-8,10,12-13H,9,11,14-15,23H2
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n/an/a 370n/an/an/an/an/an/a



PharmAkea Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs fo...


J Med Chem 60: 4403-4423 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00345
BindingDB Entry DOI: 10.7270/Q2QV3Q0K
More data for this
Ligand-Target Pair
Lysyl oxidase homolog 2


(Homo sapiens (Human))
BDBM50266785
PNG
(CHEMBL4066192)
Show SMILES NCc1ccnc(Oc2cccc(c2)C(=O)N2CCc3ccccc3C2)c1
Show InChI InChI=1S/C22H21N3O2/c23-14-16-8-10-24-21(12-16)27-20-7-3-6-18(13-20)22(26)25-11-9-17-4-1-2-5-19(17)15-25/h1-8,10,12-13H,9,11,14-15,23H2
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n/an/a 120n/an/an/an/an/an/a



PharmAkea Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs fo...


J Med Chem 60: 4403-4423 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00345
BindingDB Entry DOI: 10.7270/Q2QV3Q0K
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50266786
PNG
(CHEMBL4063337)
Show SMILES Cl.NCc1ccnc(Oc2cccc(c2)C(=O)N2C[C@@H](O)[C@H](F)C2)c1
Show InChI InChI=1S/C17H18FN3O3.ClH/c18-14-9-21(10-15(14)22)17(23)12-2-1-3-13(7-12)24-16-6-11(8-19)4-5-20-16;/h1-7,14-15,22H,8-10,19H2;1H/t14-,15-;/m1./s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



PharmAkea Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC-MS/MS analysis


J Med Chem 60: 4403-4423 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00345
BindingDB Entry DOI: 10.7270/Q2QV3Q0K
More data for this
Ligand-Target Pair
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