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Compile Data Set for Download or QSAR

Found 3924 hits with Last Name = 'im' and Initial = 'w'   
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
GABA A receptor alpha-6/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50048833
PNG
(CHEMBL48211 | [3-(5-Cyclopropyl-[1,2,4]oxadiazol-3...)
Show SMILES Cc1cccc-2c1N(Cc1c(ncn-21)-c1noc(n1)C1CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C21H22N6O3/c1-13-3-2-4-15-18(13)26(21(28)25-7-9-29-10-8-25)11-16-17(22-12-27(15)16)19-23-20(30-24-19)14-5-6-14/h2-4,12,14H,5-11H2,1H3
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0n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro-15-4513 from GABA-A receptor alpha-6-beta-2-gamma-2 subunits expressed in Sf9 cells


J Med Chem 39: 158-75 (1996)


Article DOI: 10.1021/jm940765f
BindingDB Entry DOI: 10.7270/Q2PZ57WX
More data for this
Ligand-Target Pair
GABA A receptor alpha-6/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50048825
PNG
(CHEMBL48403 | [7-Chloro-3-(5-cyclopropyl-[1,2,4]ox...)
Show SMILES Clc1ccc-2c(c1)N(Cc1c(ncn-21)-c1noc(n1)C1CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C20H19ClN6O3/c21-13-3-4-14-15(9-13)26(20(28)25-5-7-29-8-6-25)10-16-17(22-11-27(14)16)18-23-19(30-24-18)12-1-2-12/h3-4,9,11-12H,1-2,5-8,10H2
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0n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro-15-4513 from GABA-A receptor alpha-6-beta-2-gamma-2 subunits expressed in Sf9 cells


J Med Chem 39: 158-75 (1996)


Article DOI: 10.1021/jm940765f
BindingDB Entry DOI: 10.7270/Q2PZ57WX
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM97445
PNG
(PT119)
Show SMILES CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1
Show InChI InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3
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0.0100n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus enoyl ACP reductase


Eur J Med Chem 88: 66-73 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.008
BindingDB Entry DOI: 10.7270/Q25T3N3S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50048831
PNG
(CHEMBL50763 | [3-(5-Cyclopropyl-[1,2,4]oxadiazol-3...)
Show SMILES Fc1cccc-2c1N(Cc1c(ncn-21)-c1noc(n1)C1CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C20H19FN6O3/c21-13-2-1-3-14-17(13)26(20(28)25-6-8-29-9-7-25)10-15-16(22-11-27(14)15)18-23-19(30-24-18)12-4-5-12/h1-3,11-12H,4-10H2
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0.170n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Flunitrazepam from GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in Sf9 cells


J Med Chem 39: 158-75 (1996)


Article DOI: 10.1021/jm940765f
BindingDB Entry DOI: 10.7270/Q2PZ57WX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50200981
PNG
(CHEMBL3960148 | US10138212, Example 6)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C1CCC1
Show InChI InChI=1S/C20H21N5O2/c1-27-16-10-4-8-14-17(16)24-20(21)25-18(14)19(26)22-11-13-7-3-9-15(23-13)12-5-2-6-12/h3-4,7-10,12H,2,5-6,11H2,1H3,(H,22,26)(H2,21,24,25)
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50201006
PNG
(CHEMBL3923709 | US10138212, Example 5)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(C)C
Show InChI InChI=1S/C19H21N5O2/c1-11(2)14-8-4-6-12(22-14)10-21-18(25)17-13-7-5-9-15(26-3)16(13)23-19(20)24-17/h4-9,11H,10H2,1-3H3,(H,21,25)(H2,20,23,24)
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303246
PNG
(2-amino-N-[(3,6- dimethyl-2- pyridyl)methyl]-8- me...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1nc(C)ccc1C
Show InChI InChI=1S/C18H19N5O2/c1-10-7-8-11(2)21-13(10)9-20-17(24)16-12-5-4-6-14(25-3)15(12)22-18(19)23-16/h4-8H,9H2,1-3H3,(H,20,24)(H2,19,22,23)
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139773
PNG
(CHEMBL3765379 | US10138212, Example 101)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(OC(F)(F)F)c2n1
Show InChI InChI=1S/C20H14F3N5O2/c21-20(22,23)30-14-8-2-7-13-16(14)27-19(24)28-17(13)18(29)26-10-12-5-1-4-11-6-3-9-25-15(11)12/h1-9H,10H2,(H,26,29)(H2,24,27,28)
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139771
PNG
(CHEMBL3765580 | US10138212, Example 12)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc2cccnc12
Show InChI InChI=1S/C20H17N5O2/c1-27-15-9-3-8-14-17(15)24-20(21)25-18(14)19(26)23-11-13-6-2-5-12-7-4-10-22-16(12)13/h2-10H,11H2,1H3,(H,23,26)(H2,21,24,25)
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303248
PNG
(2-amino-N-[(1-ethyl-2- oxo-3-pyridyl)methyl]-8- me...)
Show SMILES CCn1cccc(CNC(=O)c2nc(N)nc3c(OC)cccc23)c1=O
Show InChI InChI=1S/C18H19N5O3/c1-3-23-9-5-6-11(17(23)25)10-20-16(24)15-12-7-4-8-13(26-2)14(12)21-18(19)22-15/h4-9H,3,10H2,1-2H3,(H,20,24)(H2,19,21,22)
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50201019
PNG
(CHEMBL3973920 | US10138212, Example 44)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COc2ccccc2F)n1
Show InChI InChI=1S/C23H20FN5O3/c1-31-19-11-5-8-16-20(19)28-23(25)29-21(16)22(30)26-12-14-6-4-7-15(27-14)13-32-18-10-3-2-9-17(18)24/h2-11H,12-13H2,1H3,(H,26,30)(H2,25,28,29)
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50048825
PNG
(CHEMBL48403 | [7-Chloro-3-(5-cyclopropyl-[1,2,4]ox...)
Show SMILES Clc1ccc-2c(c1)N(Cc1c(ncn-21)-c1noc(n1)C1CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C20H19ClN6O3/c21-13-3-4-14-15(9-13)26(20(28)25-5-7-29-8-6-25)10-16-17(22-11-27(14)16)18-23-19(30-24-18)12-1-2-12/h3-4,9,11-12H,1-2,5-8,10H2
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0.220n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in Sf9 cells


J Med Chem 39: 158-75 (1996)


Article DOI: 10.1021/jm940765f
BindingDB Entry DOI: 10.7270/Q2PZ57WX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303251
PNG
(2-amino-N-(8- isoquinolylmethyl)-8- methoxy-quinaz...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc2ccncc12
Show InChI InChI=1S/C20H17N5O2/c1-27-16-7-3-6-14-17(16)24-20(21)25-18(14)19(26)23-10-13-5-2-4-12-8-9-22-11-15(12)13/h2-9,11H,10H2,1H3,(H,23,26)(H2,21,24,25)
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0.300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303181
PNG
(2-amino-N-[(6- cyclopropyl-2- pyridyl)methyl]-8- m...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C1CC1
Show InChI InChI=1S/C19H19N5O2/c1-26-15-7-3-5-13-16(15)23-19(20)24-17(13)18(25)21-10-12-4-2-6-14(22-12)11-8-9-11/h2-7,11H,8-10H2,1H3,(H,21,25)(H2,20,23,24)
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0.300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303280
PNG
(2-amino-N-[[6-[(4- fluorophenoxy)methyl]- 2-pyridy...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COc2ccc(F)cc2)n1
Show InChI InChI=1S/C23H20FN5O3/c1-31-19-7-3-6-18-20(19)28-23(25)29-21(18)22(30)26-12-15-4-2-5-16(27-15)13-32-17-10-8-14(24)9-11-17/h2-11H,12-13H2,1H3,(H,26,30)(H2,25,28,29)
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0.300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50040729
PNG
(CHEMBL49888 | [3-(5-Cyclopropyl-[1,2,4]oxadiazol-3...)
Show SMILES O=C(N1Cc2c(ncn2-c2ccccc12)-c1noc(n1)C1CC1)c1ccccc1
Show InChI InChI=1S/C22H17N5O2/c28-22(15-6-2-1-3-7-15)26-12-18-19(20-24-21(29-25-20)14-10-11-14)23-13-27(18)17-9-5-4-8-16(17)26/h1-9,13-14H,10-12H2
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0.300n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Flunitrazepam from GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in Sf9 cells


J Med Chem 39: 158-75 (1996)


Article DOI: 10.1021/jm940765f
BindingDB Entry DOI: 10.7270/Q2PZ57WX
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50048828
PNG
(CHEMBL290036 | [3-(5-Cyclopropyl-[1,2,4]oxadiazol-...)
Show SMILES Fc1ccc-2c(c1)N(Cc1c(ncn-21)-c1noc(n1)C1CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C20H19FN6O3/c21-13-3-4-14-15(9-13)26(20(28)25-5-7-29-8-6-25)10-16-17(22-11-27(14)16)18-23-19(30-24-18)12-1-2-12/h3-4,9,11-12H,1-2,5-8,10H2
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0.300n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Flunitrazepam from GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in Sf9 cells


J Med Chem 39: 158-75 (1996)


Article DOI: 10.1021/jm940765f
BindingDB Entry DOI: 10.7270/Q2PZ57WX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM86054
PNG
(5'-IODORESINIFERATOXIN | I-RTX)
Show SMILES COc1cc(CC(=O)OCC2=CC[C@H]3[C@@H](C=C(C)C3=O)[C@]34O[C@]5(Cc6ccccc6)O[C@H]([C@H]23)[C@](C[C@H]4C)(O5)C(C)=C)cc(I)c1O
Show InChI InChI=1S/C37H39IO8/c1-20(2)35-17-22(4)37-27-13-21(3)32(40)26(27)12-11-25(19-43-30(39)16-24-14-28(38)33(41)29(15-24)42-5)31(37)34(35)44-36(45-35,46-37)18-23-9-7-6-8-10-23/h6-11,13-15,22,26-27,31,34,41H,1,12,16-19H2,2-5H3/t22-,26+,27-,31+,34-,35-,36-,37+/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1052-60 (2002)


Article DOI: 10.1124/jpet.102.040394
BindingDB Entry DOI: 10.7270/Q279437S
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303252
PNG
(2-amino-8-methoxy-N- (m- tolylmethyl)quinazoline- ...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(C)c1
Show InChI InChI=1S/C18H18N4O2/c1-11-5-3-6-12(9-11)10-20-17(23)16-13-7-4-8-14(24-2)15(13)21-18(19)22-16/h3-9H,10H2,1-2H3,(H,20,23)(H2,19,21,22)
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0.400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50200989
PNG
(CHEMBL3906827 | US10138212, Example 18)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C17H14F3N5O2/c1-27-11-6-3-5-10-13(11)24-16(21)25-14(10)15(26)22-8-9-4-2-7-12(23-9)17(18,19)20/h2-7H,8H2,1H3,(H,22,26)(H2,21,24,25)
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0.400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50200984
PNG
(CHEMBL3932655 | US10138212, Example 9)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(C)(C)O
Show InChI InChI=1S/C19H21N5O3/c1-19(2,26)14-9-4-6-11(22-14)10-21-17(25)16-12-7-5-8-13(27-3)15(12)23-18(20)24-16/h4-9,26H,10H2,1-3H3,(H,21,25)(H2,20,23,24)
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0.400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50200986
PNG
(CHEMBL3902955 | US10138212, Example 48)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COC2CCCC2)n1
Show InChI InChI=1S/C22H25N5O3/c1-29-18-11-5-10-17-19(18)26-22(23)27-20(17)21(28)24-12-14-6-4-7-15(25-14)13-30-16-8-2-3-9-16/h4-7,10-11,16H,2-3,8-9,12-13H2,1H3,(H,24,28)(H2,23,26,27)
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0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303298
PNG
(2-amino-8-fluoro-N-[(2- pyrazol-1- ylphenyl)methyl...)
Show SMILES Nc1nc(C(=O)NCc2ccccc2-n2cccn2)c2cccc(F)c2n1
Show InChI InChI=1S/C19H15FN6O/c20-14-7-3-6-13-16(14)24-19(21)25-17(13)18(27)22-11-12-5-1-2-8-15(12)26-10-4-9-23-26/h1-10H,11H2,(H,22,27)(H2,21,24,25)
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0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303255
PNG
(2-amino-N-[(3-fluoro-6- methyl-2- pyridyl)methyl]-...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1nc(C)ccc1F
Show InChI InChI=1S/C17H16FN5O2/c1-9-6-7-11(18)12(21-9)8-20-16(24)15-10-4-3-5-13(25-2)14(10)22-17(19)23-15/h3-7H,8H2,1-2H3,(H,20,24)(H2,19,22,23)
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0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50201017
PNG
(CHEMBL3941632 | US10138212, Example 15)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(C)n1
Show InChI InChI=1S/C17H17N5O2/c1-10-5-3-6-11(20-10)9-19-16(23)15-12-7-4-8-13(24-2)14(12)21-17(18)22-15/h3-8H,9H2,1-2H3,(H,19,23)(H2,18,21,22)
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0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303145
PNG
(2-amino-8-methoxy-N- [[6-(2,2,2-trifluoro-1- hydro...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(C)(O)C(F)(F)F
Show InChI InChI=1/C19H18F3N5O3/c1-18(29,19(20,21)22)13-8-3-5-10(25-13)9-24-16(28)15-11-6-4-7-12(30-2)14(11)26-17(23)27-15/h3-8,29H,9H2,1-2H3,(H,24,28)(H2,23,26,27)
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0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303313
PNG
(2-amino-8-fluoro-N-[(3- fluoro-6-methyl-2- pyridyl...)
Show SMILES Cc1ccc(F)c(CNC(=O)c2nc(N)nc3c(F)cccc23)n1
Show InChI InChI=1S/C16H13F2N5O/c1-8-5-6-10(17)12(21-8)7-20-15(24)14-9-3-2-4-11(18)13(9)22-16(19)23-14/h2-6H,7H2,1H3,(H,20,24)(H2,19,22,23)
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0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303284
PNG
(2-amino-N-[[6- (cyclopentylmethoxy- methyl)-2-pyri...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COCC2CCCC2)n1
Show InChI InChI=1S/C23H27N5O3/c1-30-19-11-5-10-18-20(19)27-23(24)28-21(18)22(29)25-12-16-8-4-9-17(26-16)14-31-13-15-6-2-3-7-15/h4-5,8-11,15H,2-3,6-7,12-14H2,1H3,(H,25,29)(H2,24,27,28)
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0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50048831
PNG
(CHEMBL50763 | [3-(5-Cyclopropyl-[1,2,4]oxadiazol-3...)
Show SMILES Fc1cccc-2c1N(Cc1c(ncn-21)-c1noc(n1)C1CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C20H19FN6O3/c21-13-2-1-3-14-17(13)26(20(28)25-6-8-29-9-7-25)10-15-16(22-11-27(14)15)18-23-19(30-24-18)12-4-5-12/h1-3,11-12H,4-10H2
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0.510n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in Sf9 cells


J Med Chem 39: 158-75 (1996)


Article DOI: 10.1021/jm940765f
BindingDB Entry DOI: 10.7270/Q2PZ57WX
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50426499
PNG
(CHEMBL2323581)
Show SMILES COC(OC)[C@@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1
Show InChI InChI=1/C19H26N2O2/c1-20-10-12-9-17-15(14-6-5-7-16(20)18(12)14)8-13(11-21(17)2)19(22-3)23-4/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15-,17-/s2
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0.540n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [125I](+/-)DOI from human 5-HT2B receptor trasfected in CHO cell membrane after 60 mins by scintillation counting analysis


ACS Med Chem Lett 4: 254-258 (2013)


Article DOI: 10.1021/ml3003814
BindingDB Entry DOI: 10.7270/Q2S183T4
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303150
PNG
(2-amino-N-[[6-(1- hydroxycyclobutyl)-2- pyridyl]me...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C1(O)CCC1
Show InChI InChI=1S/C20H21N5O3/c1-28-14-7-3-6-13-16(14)24-19(21)25-17(13)18(26)22-11-12-5-2-8-15(23-12)20(27)9-4-10-20/h2-3,5-8,27H,4,9-11H2,1H3,(H,22,26)(H2,21,24,25)
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0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50201020
PNG
(CHEMBL3951425 | US10138212, Example 2)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1nc(ccc1C)C(C)(C)O
Show InChI InChI=1S/C20H23N5O3/c1-11-8-9-15(20(2,3)27)23-13(11)10-22-18(26)17-12-6-5-7-14(28-4)16(12)24-19(21)25-17/h5-9,27H,10H2,1-4H3,(H,22,26)(H2,21,24,25)
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0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303319
PNG
(2-amino-8-fluoro-N-[(2- isopropylthiazol-4- yl)met...)
Show SMILES CC(C)c1nc(CNC(=O)c2nc(N)nc3c(F)cccc23)cs1
Show InChI InChI=1S/C16H16FN5OS/c1-8(2)15-20-9(7-24-15)6-19-14(23)13-10-4-3-5-11(17)12(10)21-16(18)22-13/h3-5,7-8H,6H2,1-2H3,(H,19,23)(H2,18,21,22)
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0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM360269
PNG
((S)-(1-methyl- | US9828339, Example 174)
Show SMILES CN1CCC[C@H]1COC(=O)Nc1ccc(F)cc1-c1cccc(Cl)c1
Show InChI InChI=1/C19H20ClFN2O2/c1-23-9-3-6-16(23)12-25-19(24)22-18-8-7-15(21)11-17(18)13-4-2-5-14(20)10-13/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,22,24)/t16-/s2
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0.610n/an/an/an/an/an/an/an/a



DONG-A ST CO., LTD

US Patent


Assay Description
Cell membrane proteins (Perkin Elmer) wherein human muscarinic M3 receptor was overexpressed, [3H]-methyl scopolamine and test compounds in various c...


US Patent US9828339 (2017)


Article DOI: 10.1021/jm070556y
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM360258
PNG
((S)-(1-methyl- | US9828339, Example 165)
Show SMILES CN1CCC[C@H]1COC(=O)Nc1ccccc1-c1cccc(Cl)c1
Show InChI InChI=1/C19H21ClN2O2/c1-22-11-5-8-16(22)13-24-19(23)21-18-10-3-2-9-17(18)14-6-4-7-15(20)12-14/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,23)/t16-/s2
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0.630n/an/an/an/an/an/an/an/a



DONG-A ST CO., LTD

US Patent


Assay Description
Cell membrane proteins (Perkin Elmer) wherein human muscarinic M3 receptor was overexpressed, [3H]-methyl scopolamine and test compounds in various c...


US Patent US9828339 (2017)


Article DOI: 10.1021/jm070556y
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139765
PNG
(CHEMBL3763830 | US10138212, Example 96)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(Br)c2n1
Show InChI InChI=1S/C19H14BrN5O/c20-14-8-2-7-13-16(14)24-19(21)25-17(13)18(26)23-10-12-5-1-4-11-6-3-9-22-15(11)12/h1-9H,10H2,(H,23,26)(H2,21,24,25)
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0.700n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50048828
PNG
(CHEMBL290036 | [3-(5-Cyclopropyl-[1,2,4]oxadiazol-...)
Show SMILES Fc1ccc-2c(c1)N(Cc1c(ncn-21)-c1noc(n1)C1CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C20H19FN6O3/c21-13-3-4-14-15(9-13)26(20(28)25-5-7-29-8-6-25)10-16-17(22-11-27(14)16)18-23-19(30-24-18)12-1-2-12/h3-4,9,11-12H,1-2,5-8,10H2
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0.700n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in Sf9 cells


J Med Chem 39: 158-75 (1996)


Article DOI: 10.1021/jm940765f
BindingDB Entry DOI: 10.7270/Q2PZ57WX
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156552
PNG
(4-(2-((R)-2-((S,E)-3-hydroxy-4-(3-(methoxymethyl)p...)
Show SMILES COCc1cccc(C[C@H](O)\C=C\[C@H]2CCC(=O)N2CCc2ccc(cc2)C(O)=O)c1
Show InChI InChI=1/C25H29NO5/c1-31-17-20-4-2-3-19(15-20)16-23(27)11-9-22-10-12-24(28)26(22)14-13-18-5-7-21(8-6-18)25(29)30/h2-9,11,15,22-23,27H,10,12-14,16-17H2,1H3,(H,29,30)/b11-9+/t22-,23+/s2
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0.700n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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0.730n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-725519 from human CB1 receptor expressed in CHO cells after 90 mins by scintillation counting


Bioorg Med Chem Lett 21: 6856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.016
BindingDB Entry DOI: 10.7270/Q2WS8TN3
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM360292
PNG
((S)-(1-methylpyrrolidin-2-yl)-methyl [1,1'-bipheny...)
Show SMILES CN1CCC[C@H]1COC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1/C19H22N2O2/c1-21-13-7-10-16(21)14-23-19(22)20-18-12-6-5-11-17(18)15-8-3-2-4-9-15/h2-6,8-9,11-12,16H,7,10,13-14H2,1H3,(H,20,22)/t16-/s2
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0.780n/an/an/an/an/an/an/an/a



DONG-A ST CO., LTD

US Patent


Assay Description
Cell membrane proteins (Perkin Elmer) wherein human muscarinic M3 receptor was overexpressed, [3H]-methyl scopolamine and test compounds in various c...


US Patent US9828339 (2017)


Article DOI: 10.1021/jm070556y
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM360189
PNG
((S)-(1-ethylpyrrolidin-2-yl)methyl [1,1'-biphenyl]...)
Show SMILES CCN1CCC[C@H]1COC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1/C20H24N2O2/c1-2-22-14-8-11-17(22)15-24-20(23)21-19-13-7-6-12-18(19)16-9-4-3-5-10-16/h3-7,9-10,12-13,17H,2,8,11,14-15H2,1H3,(H,21,23)/t17-/s2
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0.800n/an/an/an/an/an/an/an/a



DONG-A ST CO., LTD

US Patent


Assay Description
Cell membrane proteins (Perkin Elmer) wherein human muscarinic M3 receptor was overexpressed, [3H]-methyl scopolamine and test compounds in various c...


US Patent US9828339 (2017)


Article DOI: 10.1021/jm070556y
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM360294
PNG
((S)-(1-methyl- | US9828339, Example 199)
Show SMILES CN1CCC[C@H]1COC(=O)Nc1ccccc1-c1cccc(C)c1
Show InChI InChI=1/C20H24N2O2/c1-15-7-5-8-16(13-15)18-10-3-4-11-19(18)21-20(23)24-14-17-9-6-12-22(17)2/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H,21,23)/t17-/s2
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0.800n/an/an/an/an/an/an/an/a



DONG-A ST CO., LTD

US Patent


Assay Description
Cell membrane proteins (Perkin Elmer) wherein human muscarinic M3 receptor was overexpressed, [3H]-methyl scopolamine and test compounds in various c...


US Patent US9828339 (2017)


Article DOI: 10.1021/jm070556y
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303299
PNG
(2-amino-8-fluoro-N-[[6- (2-pyridyl)-2- pyridyl]met...)
Show SMILES Nc1nc(C(=O)NCc2cccc(n2)-c2ccccn2)c2cccc(F)c2n1
Show InChI InChI=1S/C20H15FN6O/c21-14-7-4-6-13-17(14)26-20(22)27-18(13)19(28)24-11-12-5-3-9-16(25-12)15-8-1-2-10-23-15/h1-10H,11H2,(H,24,28)(H2,22,26,27)
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0.800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303314
PNG
(2-amino-8-fluoro-N-[(6- methoxy-3-methyl-2- pyridy...)
Show SMILES COc1ccc(C)c(CNC(=O)c2nc(N)nc3c(F)cccc23)n1
Show InChI InChI=1S/C17H16FN5O2/c1-9-6-7-13(25-2)21-12(9)8-20-16(24)15-10-4-3-5-11(18)14(10)22-17(19)23-15/h3-7H,8H2,1-2H3,(H,20,24)(H2,19,22,23)
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0.800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50200988
PNG
(CHEMBL3977457 | US10138212, Example 21)
Show SMILES COc1cccc(CNC(=O)c2nc(N)nc3c(OC)cccc23)n1
Show InChI InChI=1S/C17H17N5O3/c1-24-12-7-4-6-11-14(12)21-17(18)22-15(11)16(23)19-9-10-5-3-8-13(20-10)25-2/h3-8H,9H2,1-2H3,(H,19,23)(H2,18,21,22)
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0.800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50142480
PNG
((E)-7-[(1R,2S,3R)-3-Hydroxy-2-((E)-(S)-3-hydroxy-o...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)N1C\C=C\CCCC(O)=O
Show InChI InChI=1S/C19H31NO5/c1-2-3-6-9-15(21)11-12-16-17(22)14-18(23)20(16)13-8-5-4-7-10-19(24)25/h5,8,11-12,15-17,21-22H,2-4,6-7,9-10,13-14H2,1H3,(H,24,25)/b8-5+,12-11+/t15-,16-,17+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined against prostanoid EP4 receptor


Bioorg Med Chem Lett 14: 1655-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.063
BindingDB Entry DOI: 10.7270/Q2MK6CBC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303259
PNG
(2-amino-8-methoxy-N- [(3-methyl-2- pyridyl)methyl]...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ncccc1C
Show InChI InChI=1S/C17H17N5O2/c1-10-5-4-8-19-12(10)9-20-16(23)15-11-6-3-7-13(24-2)14(11)21-17(18)22-15/h3-8H,9H2,1-2H3,(H,20,23)(H2,18,21,22)
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0.900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM303297
PNG
(2-amino-8-methoxy-N- [(1-methyl-2-oxo-3- pyridyl)m...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccn(C)c1=O
Show InChI InChI=1S/C17H17N5O3/c1-22-8-4-5-10(16(22)24)9-19-15(23)14-11-6-3-7-12(25-2)13(11)20-17(18)21-14/h3-8H,9H2,1-2H3,(H,19,23)(H2,18,20,21)
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0.900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50064786
PNG
((S)-1-(2-(4-(4-methoxyphenyl)piperazin-1-yl)ethyl)...)
Show SMILES CNC(=O)c1ccc2[C@H](CCN3CCN(CC3)c3ccc(OC)cc3)OCCc2c1
Show InChI InChI=1/C24H31N3O3/c1-25-24(28)19-3-8-22-18(17-19)10-16-30-23(22)9-11-26-12-14-27(15-13-26)20-4-6-21(29-2)7-5-20/h3-8,17,23H,9-16H2,1-2H3,(H,25,28)/t23-/s2
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0.900n/an/an/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1D receptor from cloned gorilla membranes expressed in cultured HEK 293 ...


J Med Chem 41: 2180-3 (1998)


Article DOI: 10.1021/jm980137o
BindingDB Entry DOI: 10.7270/Q2NV9HCP
More data for this
Ligand-Target Pair
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