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Compile Data Set for Download or QSAR

Found 6315 hits with Last Name = 'zhu' and Initial = 'x'   
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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50183266
PNG
(Anquil | BENPERIDOL | Benperidol | Benquil | MCN-J...)
Show SMILES Oc1nc2ccccc2n1C1CCN(CCCC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
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0.0270n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Binding affinity to human dopamine D2 receptor by radioligand displacement assay


Bioorg Med Chem 24: 3671-9 (2016)


Article DOI: 10.1016/j.bmc.2016.06.011
BindingDB Entry DOI: 10.7270/Q2W66NPV
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50183266
PNG
(Anquil | BENPERIDOL | Benperidol | Benquil | MCN-J...)
Show SMILES Oc1nc2ccccc2n1C1CCN(CCCC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
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0.0660n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Binding affinity to human dopamine D4 receptor by radioligand displacement assay


Bioorg Med Chem 24: 3671-9 (2016)


Article DOI: 10.1016/j.bmc.2016.06.011
BindingDB Entry DOI: 10.7270/Q2W66NPV
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50264895
PNG
(5-fluoro-1-(4-(3-(piperidin-1-yl)propoxy)phenyl)-2...)
Show SMILES Fc1ccc2n(c(nc2c1)-c1ccccn1)-c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C26H27FN4O/c27-20-8-13-25-24(19-20)29-26(23-7-2-3-14-28-23)31(25)21-9-11-22(12-10-21)32-18-6-17-30-15-4-1-5-16-30/h2-3,7-14,19H,1,4-6,15-18H2
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0.100n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as reversal of N-alpha-methylhistamine-induced inhibition of fo...


Bioorg Med Chem Lett 18: 5032-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.008
BindingDB Entry DOI: 10.7270/Q2CZ370Q
More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

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


(Homo sapiens (Human))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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0.290n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Binding affinity to human cloned 5HT2A receptor


Bioorg Med Chem 16: 7291-301 (2008)


Article DOI: 10.1016/j.bmc.2008.06.030
BindingDB Entry DOI: 10.7270/Q2ZP45XW
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50183266
PNG
(Anquil | BENPERIDOL | Benperidol | Benquil | MCN-J...)
Show SMILES Oc1nc2ccccc2n1C1CCN(CCCC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
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0.290n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Displacement of [125I]-IABN from human recombinant dopamine D3 receptor expressed in HEK293 cell membrane incubated for 60 mins filtration binding as...


Bioorg Med Chem 24: 3671-9 (2016)


Article DOI: 10.1016/j.bmc.2016.06.011
BindingDB Entry DOI: 10.7270/Q2W66NPV
More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50151982
PNG
(5-{4-[4-(5-Cyano-1H-indol-3-yl)-butyl]-piperazin-1...)
Show SMILES NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1
Show InChI InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
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0.300n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting


Eur J Med Chem 53: 124-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.042
BindingDB Entry DOI: 10.7270/Q2PN96NS
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50185473
PNG
(4-(3-(4-chlorophenyl)-3-hydroxy-8-aza-bicyclo[3.2....)
Show SMILES OC1(CC2CCC(C1)N2CCCC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25ClFNO2/c24-18-7-5-17(6-8-18)23(28)14-20-11-12-21(15-23)26(20)13-1-2-22(27)16-3-9-19(25)10-4-16/h3-10,20-21,28H,1-2,11-15H2
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0.310n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting


Bioorg Med Chem Lett 24: 4294-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.018
BindingDB Entry DOI: 10.7270/Q2222WF8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.320n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor (unknown origin)


Bioorg Med Chem 24: 3671-9 (2016)


Article DOI: 10.1016/j.bmc.2016.06.011
BindingDB Entry DOI: 10.7270/Q2W66NPV
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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0.360n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor expressed in cell membranes after 1 hr by liquid scintillation counting


Bioorg Med Chem 24: 3464-71 (2016)


Article DOI: 10.1016/j.bmc.2016.05.053
BindingDB Entry DOI: 10.7270/Q2X63PVP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50048803
PNG
(5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)et...)
Show SMILES Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
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0.390n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Binding affinity to human cloned 5HT2A receptor


Bioorg Med Chem 16: 7291-301 (2008)


Article DOI: 10.1016/j.bmc.2008.06.030
BindingDB Entry DOI: 10.7270/Q2ZP45XW
More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM85093
PNG
(CAS_3853 | CHEMBL267014 | CHEMBL555670 | L 745,870...)
Show SMILES Clc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
Show InChI InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
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0.430n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillation counting


Bioorg Med Chem 17: 1716-23 (2009)


Article DOI: 10.1016/j.bmc.2008.12.054
BindingDB Entry DOI: 10.7270/Q2NG4QGT
More data for this
Ligand-Target Pair
Dopamine receptor


(RAT)
BDBM85093
PNG
(CAS_3853 | CHEMBL267014 | CHEMBL555670 | L 745,870...)
Show SMILES Clc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
Show InChI InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
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0.430n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay


Bioorg Med Chem 22: 3105-14 (2014)


Article DOI: 10.1016/j.bmc.2014.04.026
BindingDB Entry DOI: 10.7270/Q25140RW
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50199141
PNG
(CHEMBL3898250)
Show SMILES Cl.Clc1ccc2C(=O)C(CCN3CCc4ccccc4C3)Cc2c1
Show InChI InChI=1S/C20H20ClNO.ClH/c21-18-5-6-19-17(12-18)11-15(20(19)23)8-10-22-9-7-14-3-1-2-4-16(14)13-22;/h1-6,12,15H,7-11,13H2;1H
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0.468n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT7 receptor by liquid scintillation counting method


Bioorg Med Chem 24: 5730-5740 (2016)


Article DOI: 10.1016/j.bmc.2016.09.019
BindingDB Entry DOI: 10.7270/Q2639RQF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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=1S/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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

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


(Homo sapiens (Human))
BDBM50151982
PNG
(5-{4-[4-(5-Cyano-1H-indol-3-yl)-butyl]-piperazin-1...)
Show SMILES NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1
Show InChI InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
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0.5n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Displacement of [3H]Citalopram from human SERT by liquid scintillation counting


Eur J Med Chem 53: 124-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.042
BindingDB Entry DOI: 10.7270/Q2PN96NS
More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50199141
PNG
(CHEMBL3898250)
Show SMILES Cl.Clc1ccc2C(=O)C(CCN3CCc4ccccc4C3)Cc2c1
Show InChI InChI=1S/C20H20ClNO.ClH/c21-18-5-6-19-17(12-18)11-15(20(19)23)8-10-22-9-7-14-3-1-2-4-16(14)13-22;/h1-6,12,15H,7-11,13H2;1H
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0.5n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT7 receptor by liquid scintillation counting method


Bioorg Med Chem 24: 5730-5740 (2016)


Article DOI: 10.1016/j.bmc.2016.09.019
BindingDB Entry DOI: 10.7270/Q2639RQF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50055521
PNG
(CHEMBL3321790)
Show SMILES OC1(CC2CCC(C1)N2CCCSc1ccc(F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H25ClFNOS/c23-17-4-2-16(3-5-17)22(26)14-19-8-9-20(15-22)25(19)12-1-13-27-21-10-6-18(24)7-11-21/h2-7,10-11,19-20,26H,1,8-9,12-15H2
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0.700n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting


Bioorg Med Chem Lett 24: 4294-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.018
BindingDB Entry DOI: 10.7270/Q2222WF8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50185473
PNG
(4-(3-(4-chlorophenyl)-3-hydroxy-8-aza-bicyclo[3.2....)
Show SMILES OC1(CC2CCC(C1)N2CCCC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25ClFNO2/c24-18-7-5-17(6-8-18)23(28)14-20-11-12-21(15-23)26(20)13-1-2-22(27)16-3-9-19(25)10-4-16/h3-10,20-21,28H,1-2,11-15H2
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0.710n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting


Bioorg Med Chem Lett 24: 4294-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.018
BindingDB Entry DOI: 10.7270/Q2222WF8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50048803
PNG
(5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)et...)
Show SMILES Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
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0.720n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Binding affinity to human cloned 5HT2C receptor


Bioorg Med Chem 16: 7291-301 (2008)


Article DOI: 10.1016/j.bmc.2008.06.030
BindingDB Entry DOI: 10.7270/Q2ZP45XW
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50069559
PNG
(Biphalin Analogue | CHEMBL2371057)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C54H60N10O10/c1-31(59-51(71)43(55)25-33-17-21-39(65)22-18-33)49(69)57-29-47(67)61-45(27-37-13-7-11-35-9-3-5-15-41(35)37)53(73)63-64-54(74)46(28-38-14-8-12-36-10-4-6-16-42(36)38)62-48(68)30-58-50(70)32(2)60-52(72)44(56)26-34-19-23-40(66)24-20-34/h3-24,31-32,43-46,65-66H,25-30,55-56H2,1-2H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,67)(H,62,68)(H,63,73)(H,64,74)/t31-,32-,43+,44+,45+,46+/m1/s1
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0.790n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards mu opioid receptor in guinea pig brain homogenates using [3H]-CTOP as radioligand


Bioorg Med Chem Lett 8: 555-60 (1999)


Article DOI: 10.1016/s0960-894x(98)00065-1
BindingDB Entry DOI: 10.7270/Q2736Q17
More data for this
Ligand-Target Pair
Adenosine receptor A2


(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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US Patent
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)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Dopamine receptor


(RAT)
BDBM50384954
PNG
(CHEMBL2037521)
Show SMILES C(CCc1nc2ccccc2s1)CN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C19H23N5S/c1-2-7-17-16(6-1)22-18(25-17)8-3-4-11-23-12-14-24(15-13-23)19-20-9-5-10-21-19/h1-2,5-7,9-10H,3-4,8,11-15H2
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0.800n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting


Eur J Med Chem 53: 124-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.042
BindingDB Entry DOI: 10.7270/Q2PN96NS
More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
Dopamine receptor


(RAT)
BDBM50384954
PNG
(CHEMBL2037521)
Show SMILES C(CCc1nc2ccccc2s1)CN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C19H23N5S/c1-2-7-17-16(6-1)22-18(25-17)8-3-4-11-23-12-14-24(15-13-23)19-20-9-5-10-21-19/h1-2,5-7,9-10H,3-4,8,11-15H2
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0.840n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay


Bioorg Med Chem 22: 3105-14 (2014)


Article DOI: 10.1016/j.bmc.2014.04.026
BindingDB Entry DOI: 10.7270/Q25140RW
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.890n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting


Bioorg Med Chem Lett 24: 4294-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.018
BindingDB Entry DOI: 10.7270/Q2222WF8
More data for this
Ligand-Target Pair
Adenosine receptor A2


(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)

More data for this
Ligand-Target Pair
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