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Compile Data Set for Download or QSAR

Found 1757 hits with Last Name = 'marinelli' and Initial = 'l'   
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
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50117108
PNG
(4-[3-(2-Furan-2-yl-8-methyl-8H-pyrazolo[4,3-e][1,2...)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1cc[nH+]cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C17H13N9O2/c1-25-9-11-13(23-25)21-16(22-17(27)19-10-4-6-18-7-5-10)26-15(11)20-14(24-26)12-3-2-8-28-12/h2-9H,1H3,(H2,18,19,21,22,23,27)/p+1
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0.0100n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter


J Med Chem 55: 5380-90 (2012)


Article DOI: 10.1021/jm300323t
BindingDB Entry DOI: 10.7270/Q2CN7509
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50177898
PNG
(2-Fluoro-N-[4-methoxymethyl-1-(2-thiophen-2-yl-eth...)
Show SMILES COCC1(CCN(CCc2cccs2)CC1)N(C(=O)C(C)F)c1ccccc1
Show InChI InChI=1S/C22H29FN2O2S/c1-18(23)21(26)25(19-7-4-3-5-8-19)22(17-27-2)11-14-24(15-12-22)13-10-20-9-6-16-28-20/h3-9,16,18H,10-15,17H2,1-2H3
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0.130n/an/an/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from recombinant human mu opioid receptor


J Med Chem 48: 7720-32 (2005)


Article DOI: 10.1021/jm0507274
BindingDB Entry DOI: 10.7270/Q2G44PVB
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50177895
PNG
(CHEMBL200456 | fluoromethyl 1-(2-phenylethyl)-4-(N...)
Show SMILES CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1)C(=O)OCF
Show InChI InChI=1S/C24H29FN2O3/c1-2-22(28)27(21-11-7-4-8-12-21)24(23(29)30-19-25)14-17-26(18-15-24)16-13-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3
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0.130n/an/an/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from recombinant human mu opioid receptor


J Med Chem 48: 7720-32 (2005)


Article DOI: 10.1021/jm0507274
BindingDB Entry DOI: 10.7270/Q2G44PVB
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50318267
PNG
(4-methoxy-N-(2-methyl-6-phenyl-2H-pyrazolo[3,4-d]p...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(nc2nn(C)cc12)-c1ccccc1
Show InChI InChI=1S/C20H17N5O2/c1-25-12-16-18(23-20(26)14-8-10-15(27-2)11-9-14)21-17(22-19(16)24-25)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,21,22,23,24,26)
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0.180n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells


J Med Chem 53: 3954-63 (2010)


Article DOI: 10.1021/jm901785w
BindingDB Entry DOI: 10.7270/Q2N017HH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane


J Med Chem 55: 1490-9 (2012)


Article DOI: 10.1021/jm201177b
BindingDB Entry DOI: 10.7270/Q2CR5VCS
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50011484
PNG
(CHEMBL3261894)
Show SMILES CCN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
Show InChI InChI=1S/C24H20ClN3O/c1-2-28(16-17-10-4-3-5-11-17)24(29)23-26-21-15-9-7-13-19(21)22(27-23)18-12-6-8-14-20(18)25/h3-15H,2,16H2,1H3
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0.235n/an/an/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes


J Med Chem 57: 2413-28 (2014)


Article DOI: 10.1021/jm401721h
BindingDB Entry DOI: 10.7270/Q2416ZKP
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM85618
PNG
(CHEMBL302765 | J1.251.181G | MRE 3008F20)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(OC)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)
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0.290n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter


J Med Chem 55: 5380-90 (2012)


Article DOI: 10.1021/jm300323t
BindingDB Entry DOI: 10.7270/Q2CN7509
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50104776
PNG
(CHEMBL3597377)
Show SMILES CCCN(CCC)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C26H26N2O2/c1-3-15-28(16-4-2)26(30)25(29)23-21-11-7-8-12-22(21)27-24(23)20-14-13-18-9-5-6-10-19(18)17-20/h5-14,17,27H,3-4,15-16H2,1-2H3
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0.310n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes


J Med Chem 58: 6081-92 (2015)


BindingDB Entry DOI: 10.7270/Q20003WH
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50104772
PNG
(CHEMBL3597381)
Show SMILES CCCCCN(C)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C26H26N2O2/c1-3-4-9-16-28(2)26(30)25(29)23-21-12-7-8-13-22(21)27-24(23)20-15-14-18-10-5-6-11-19(18)17-20/h5-8,10-15,17,27H,3-4,9,16H2,1-2H3
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0.370n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes


J Med Chem 58: 6081-92 (2015)


BindingDB Entry DOI: 10.7270/Q20003WH
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50011498
PNG
(CHEMBL3261908)
Show SMILES CN(Cc1ccccc1)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C24H19ClN2O/c1-27(16-17-9-3-2-4-10-17)24(28)22-15-18-11-5-6-12-19(18)23(26-22)20-13-7-8-14-21(20)25/h2-15H,16H2,1H3
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0.442n/an/an/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes


J Med Chem 57: 2413-28 (2014)


Article DOI: 10.1021/jm401721h
BindingDB Entry DOI: 10.7270/Q2416ZKP
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50011495
PNG
(CHEMBL3261905)
Show SMILES CCN(Cc1ccc(C)cc1)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
Show InChI InChI=1S/C25H22ClN3O/c1-3-29(16-18-14-12-17(2)13-15-18)25(30)24-27-22-11-7-5-9-20(22)23(28-24)19-8-4-6-10-21(19)26/h4-15H,3,16H2,1-2H3
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0.489n/an/an/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes


J Med Chem 57: 2413-28 (2014)


Article DOI: 10.1021/jm401721h
BindingDB Entry DOI: 10.7270/Q2416ZKP
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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0.5n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cell membrane


J Med Chem 55: 1490-9 (2012)


Article DOI: 10.1021/jm201177b
BindingDB Entry DOI: 10.7270/Q2CR5VCS
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50104770
PNG
(CHEMBL3597383)
Show SMILES CCN(Cc1ccccc1)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C29H24N2O2/c1-2-31(19-20-10-4-3-5-11-20)29(33)28(32)26-24-14-8-9-15-25(24)30-27(26)23-17-16-21-12-6-7-13-22(21)18-23/h3-18,30H,2,19H2,1H3
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0.510n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes


J Med Chem 58: 6081-92 (2015)


BindingDB Entry DOI: 10.7270/Q20003WH
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50104771
PNG
(CHEMBL3597382)
Show SMILES CCCCN(CC)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C26H26N2O2/c1-3-5-16-28(4-2)26(30)25(29)23-21-12-8-9-13-22(21)27-24(23)20-15-14-18-10-6-7-11-19(18)17-20/h6-15,17,27H,3-5,16H2,1-2H3
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0.510n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes


J Med Chem 58: 6081-92 (2015)


BindingDB Entry DOI: 10.7270/Q20003WH
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50104774
PNG
(CHEMBL3597379)
Show SMILES CCCCCCN(CCCCCC)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C32H38N2O2/c1-3-5-7-13-21-34(22-14-8-6-4-2)32(36)31(35)29-27-17-11-12-18-28(27)33-30(29)26-20-19-24-15-9-10-16-25(24)23-26/h9-12,15-20,23,33H,3-8,13-14,21-22H2,1-2H3
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0.520n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes


J Med Chem 58: 6081-92 (2015)


BindingDB Entry DOI: 10.7270/Q20003WH
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50104779
PNG
(CHEMBL3597374)
Show SMILES CCCN(CCC)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C28H28N2O2/c1-3-18-30(19-4-2)28(32)27(31)25-23-12-8-9-13-24(23)29-26(25)22-16-14-21(15-17-22)20-10-6-5-7-11-20/h5-17,29H,3-4,18-19H2,1-2H3
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0.530n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes


J Med Chem 58: 6081-92 (2015)


BindingDB Entry DOI: 10.7270/Q20003WH
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50104775
PNG
(CHEMBL3597378)
Show SMILES CCCCN(CCCC)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C28H30N2O2/c1-3-5-17-30(18-6-4-2)28(32)27(31)25-23-13-9-10-14-24(23)29-26(25)22-16-15-20-11-7-8-12-21(20)19-22/h7-16,19,29H,3-6,17-18H2,1-2H3
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0.540n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes


J Med Chem 58: 6081-92 (2015)


BindingDB Entry DOI: 10.7270/Q20003WH
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50104773
PNG
(CHEMBL3597380)
Show SMILES CCCCN(C)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C25H24N2O2/c1-3-4-15-27(2)25(29)24(28)22-20-11-7-8-12-21(20)26-23(22)19-14-13-17-9-5-6-10-18(17)16-19/h5-14,16,26H,3-4,15H2,1-2H3
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0.560n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes


J Med Chem 58: 6081-92 (2015)


BindingDB Entry DOI: 10.7270/Q20003WH
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50011494
PNG
(CHEMBL3261904)
Show SMILES CCN(Cc1ccc(C)cc1)C(=O)c1nc(-c2ccccc2F)c2ccccc2n1
Show InChI InChI=1S/C25H22FN3O/c1-3-29(16-18-14-12-17(2)13-15-18)25(30)24-27-22-11-7-5-9-20(22)23(28-24)19-8-4-6-10-21(19)26/h4-15H,3,16H2,1-2H3
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0.600n/an/an/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes


J Med Chem 57: 2413-28 (2014)


Article DOI: 10.1021/jm401721h
BindingDB Entry DOI: 10.7270/Q2416ZKP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180022
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1 |THB:21:22:26.25:28|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
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0.600n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 90: 526-36 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.066
BindingDB Entry DOI: 10.7270/Q270833D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50318268
PNG
(CHEMBL1096754 | N-(2-methyl-6-phenyl-2H-pyrazolo[3...)
Show SMILES Cn1cc2c(NC(=O)c3ccccc3)nc(nc2n1)-c1ccccc1
Show InChI InChI=1S/C19H15N5O/c1-24-12-15-17(22-19(25)14-10-6-3-7-11-14)20-16(21-18(15)23-24)13-8-4-2-5-9-13/h2-12H,1H3,(H,20,21,22,23,25)
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0.600n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells


J Med Chem 53: 3954-63 (2010)


Article DOI: 10.1021/jm901785w
BindingDB Entry DOI: 10.7270/Q2N017HH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50177899
PNG
(CHEMBL371710 | methyl 4-[(N-1-oxopropyl)-N-phenyla...)
Show SMILES CCC(=O)N(c1ccccc1)C1(CCN(CCCCCF)CC1)C(=O)OC
Show InChI InChI=1S/C21H31FN2O3/c1-3-19(25)24(18-10-6-4-7-11-18)21(20(26)27-2)12-16-23(17-13-21)15-9-5-8-14-22/h4,6-7,10-11H,3,5,8-9,12-17H2,1-2H3
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0.740n/an/an/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from recombinant human mu opioid receptor


J Med Chem 48: 7720-32 (2005)


Article DOI: 10.1021/jm0507274
BindingDB Entry DOI: 10.7270/Q2G44PVB
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50011486
PNG
(CHEMBL3261896)
Show SMILES CCN(Cc1ccccc1)C(=O)c1nc(-c2ccc(Cl)cc2)c2ccccc2n1
Show InChI InChI=1S/C24H20ClN3O/c1-2-28(16-17-8-4-3-5-9-17)24(29)23-26-21-11-7-6-10-20(21)22(27-23)18-12-14-19(25)15-13-18/h3-15H,2,16H2,1H3
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0.762n/an/an/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes


J Med Chem 57: 2413-28 (2014)


Article DOI: 10.1021/jm401721h
BindingDB Entry DOI: 10.7270/Q2416ZKP
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50011483
PNG
(CHEMBL3261893)
Show SMILES CCN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2F)c2ccccc2n1
Show InChI InChI=1S/C24H20FN3O/c1-2-28(16-17-10-4-3-5-11-17)24(29)23-26-21-15-9-7-13-19(21)22(27-23)18-12-6-8-14-20(18)25/h3-15H,2,16H2,1H3
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0.888n/an/an/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes


J Med Chem 57: 2413-28 (2014)


Article DOI: 10.1021/jm401721h
BindingDB Entry DOI: 10.7270/Q2416ZKP
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50104780
PNG
(CHEMBL3597373)
Show SMILES CCCCCCN(CCCCCC)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccsc1
Show InChI InChI=1S/C26H34N2O2S/c1-3-5-7-11-16-28(17-12-8-6-4-2)26(30)25(29)23-21-13-9-10-14-22(21)27-24(23)20-15-18-31-19-20/h9-10,13-15,18-19,27H,3-8,11-12,16-17H2,1-2H3
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0.890n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes


J Med Chem 58: 6081-92 (2015)


BindingDB Entry DOI: 10.7270/Q20003WH
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50294132
PNG
(CHEMBL561963 | N-hydroxy-2-(N-isopropoxy-4'-isopro...)
Show SMILES CC(C)ON(C(C(C)C)C(=O)NO)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(C)C
Show InChI InChI=1S/C23H32N2O5S/c1-15(2)18-7-9-19(10-8-18)20-11-13-21(14-12-20)31(28,29)25(30-17(5)6)22(16(3)4)23(26)24-27/h7-17,22,27H,1-6H3,(H,24,26)
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1n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of MMP2


J Med Chem 52: 4757-73 (2009)


Article DOI: 10.1021/jm900261f
BindingDB Entry DOI: 10.7270/Q2JW8DXN
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50011481
PNG
(CHEMBL3261891)
Show SMILES CCN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C24H21N3O/c1-2-27(17-18-11-5-3-6-12-18)24(28)23-25-21-16-10-9-15-20(21)22(26-23)19-13-7-4-8-14-19/h3-16H,2,17H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes


J Med Chem 57: 2413-28 (2014)


Article DOI: 10.1021/jm401721h
BindingDB Entry DOI: 10.7270/Q2416ZKP
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50011497
PNG
(CHEMBL3261907)
Show SMILES CN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2F)c2ccccc2n1
Show InChI InChI=1S/C23H18FN3O/c1-27(15-16-9-3-2-4-10-16)23(28)22-25-20-14-8-6-12-18(20)21(26-22)17-11-5-7-13-19(17)24/h2-14H,15H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes


J Med Chem 57: 2413-28 (2014)


Article DOI: 10.1021/jm401721h
BindingDB Entry DOI: 10.7270/Q2416ZKP
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50104782
PNG
(CHEMBL3597371)
Show SMILES CCCN(CCC)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccsc1
Show InChI InChI=1S/C20H22N2O2S/c1-3-10-22(11-4-2)20(24)19(23)17-15-7-5-6-8-16(15)21-18(17)14-9-12-25-13-14/h5-9,12-13,21H,3-4,10-11H2,1-2H3
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1.20n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes


J Med Chem 58: 6081-92 (2015)


BindingDB Entry DOI: 10.7270/Q20003WH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50177897
PNG
(2-fluoroethyl 1-(2-phenylethyl)-4-(N-phenylpropana...)
Show SMILES CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1)C(=O)OCCF
Show InChI InChI=1S/C25H31FN2O3/c1-2-23(29)28(22-11-7-4-8-12-22)25(24(30)31-20-16-26)14-18-27(19-15-25)17-13-21-9-5-3-6-10-21/h3-12H,2,13-20H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from recombinant human mu opioid receptor


J Med Chem 48: 7720-32 (2005)


Article DOI: 10.1021/jm0507274
BindingDB Entry DOI: 10.7270/Q2G44PVB
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088369
PNG
(1-{10-[3-(3-Chloro-phenyl)-allyl]-9,10-diaza-tricy...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1cccc(Cl)c1 |TLB:2:4:13:10.11,10:9:4:7.6,11:12:4:7.6,THB:7:8:13:10.11,6:5:13:10.11,14:13:4.5.8:10.11,14:13:4:7.6|
Show InChI InChI=1S/C20H25ClN2O/c1-2-20(24)23-18-10-11-19(23)17-9-8-16(18)22(17)12-4-6-14-5-3-7-15(21)13-14/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+/t16-,17?,18-,19?/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (3)


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50348154
PNG
(CHEMBL1800783)
Show SMILES CC[C@@H]1Cn2c(N1)c1nc(nc1n(CC=C)c2=O)-c1cc(OC)nn1C |r|
Show InChI InChI=1S/C17H21N7O2/c1-5-7-23-16-13(15-18-10(6-2)9-24(15)17(23)25)19-14(20-16)11-8-12(26-4)21-22(11)3/h5,8,10,18H,1,6-7,9H2,2-4H3/t10-/m1/s1
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1.46n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry


J Med Chem 54: 5205-20 (2011)


Article DOI: 10.1021/jm2004738
BindingDB Entry DOI: 10.7270/Q21N81G6
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50294132
PNG
(CHEMBL561963 | N-hydroxy-2-(N-isopropoxy-4'-isopro...)
Show SMILES CC(C)ON(C(C(C)C)C(=O)NO)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(C)C
Show InChI InChI=1S/C23H32N2O5S/c1-15(2)18-7-9-19(10-8-18)20-11-13-21(14-12-20)31(28,29)25(30-17(5)6)22(16(3)4)23(26)24-27/h7-17,22,27H,1-6H3,(H,24,26)
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1.5n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of MMP13-mediated collagen degradation by SDS-PAGE


J Med Chem 52: 4757-73 (2009)


Article DOI: 10.1021/jm900261f
BindingDB Entry DOI: 10.7270/Q2JW8DXN
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50011487
PNG
(CHEMBL3261897)
Show SMILES CCN(Cc1ccccc1)C(=O)c1nc(-c2ccc(C)cc2)c2ccccc2n1
Show InChI InChI=1S/C25H23N3O/c1-3-28(17-19-9-5-4-6-10-19)25(29)24-26-22-12-8-7-11-21(22)23(27-24)20-15-13-18(2)14-16-20/h4-16H,3,17H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes


J Med Chem 57: 2413-28 (2014)


Article DOI: 10.1021/jm401721h
BindingDB Entry DOI: 10.7270/Q2416ZKP
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50011485
PNG
(CHEMBL3261895)
Show SMILES CCN(Cc1ccccc1)C(=O)c1nc(-c2ccc(F)cc2)c2ccccc2n1
Show InChI InChI=1S/C24H20FN3O/c1-2-28(16-17-8-4-3-5-9-17)24(29)23-26-21-11-7-6-10-20(21)22(27-23)18-12-14-19(25)15-13-18/h3-15H,2,16H2,1H3
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1.70n/an/an/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes


J Med Chem 57: 2413-28 (2014)


Article DOI: 10.1021/jm401721h
BindingDB Entry DOI: 10.7270/Q2416ZKP
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50104777
PNG
(CHEMBL3597376)
Show SMILES CCCCCCN(CCCCCC)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C34H40N2O2/c1-3-5-7-14-24-36(25-15-8-6-4-2)34(38)33(37)31-29-18-12-13-19-30(29)35-32(31)28-22-20-27(21-23-28)26-16-10-9-11-17-26/h9-13,16-23,35H,3-8,14-15,24-25H2,1-2H3
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1.80n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes


J Med Chem 58: 6081-92 (2015)


BindingDB Entry DOI: 10.7270/Q20003WH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50348163
PNG
(CHEMBL1800862)
Show SMILES CCC1Cn2c(N1)c1nc(nc1n(CC=C)c2=O)-c1cc(OC)no1
Show InChI InChI=1S/C16H18N6O3/c1-4-6-21-15-12(14-17-9(5-2)8-22(14)16(21)23)18-13(19-15)10-7-11(24-3)20-25-10/h4,7,9,17H,1,5-6,8H2,2-3H3
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1.93n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry


J Med Chem 54: 5205-20 (2011)


Article DOI: 10.1021/jm2004738
BindingDB Entry DOI: 10.7270/Q21N81G6
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50348153
PNG
(CHEMBL1800782)
Show SMILES CCC1Cn2c(N1)c1nc(nc1n(CC=C)c2=O)-c1cc(OC)nn1C
Show InChI InChI=1S/C17H21N7O2/c1-5-7-23-16-13(15-18-10(6-2)9-24(15)17(23)25)19-14(20-16)11-8-12(26-4)21-22(11)3/h5,8,10,18H,1,6-7,9H2,2-4H3
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1.96n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry


J Med Chem 54: 5205-20 (2011)


Article DOI: 10.1021/jm2004738
BindingDB Entry DOI: 10.7270/Q21N81G6
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Inhibition of binding to alphaV-beta3 integrin


J Med Chem 46: 4393-404 (2003)


Article DOI: 10.1021/jm020577m
BindingDB Entry DOI: 10.7270/Q2RX9D95
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50036738
PNG
((R)-4-(4-Chloro-phenyl)-1-[4-(4-fluoro-phenyl)-4-h...)
Show SMILES O[C@H](CCCN1CCC(O)(CC1)c1ccc(Cl)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H25ClFNO2/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/h3-10,20,25-26H,1-2,11-15H2/t20-/m1/s1
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50177894
PNG
(2-Fluoro-N-(1-phenethyl-piperidin-4-yl)-N-phenyl-p...)
Show SMILES CC(F)C(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H27FN2O/c1-18(23)22(26)25(20-10-6-3-7-11-20)21-13-16-24(17-14-21)15-12-19-8-4-2-5-9-19/h2-11,18,21H,12-17H2,1H3
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PubMed
2.10n/an/an/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from recombinant human mu opioid receptor


J Med Chem 48: 7720-32 (2005)


Article DOI: 10.1021/jm0507274
BindingDB Entry DOI: 10.7270/Q2G44PVB
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
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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2.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50348174
PNG
(CHEMBL1625681)
Show SMILES CC[C@@H]1Cn2c(N1)c1nc(nc1n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3/t11-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant A3 adenosine receptor by radioligand binding assay


J Med Chem 54: 5205-20 (2011)


Article DOI: 10.1021/jm2004738
BindingDB Entry DOI: 10.7270/Q21N81G6
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50348152
PNG
(CHEMBL1800781)
Show SMILES COc1cc(-c2nc3c4NC(C)Cn4c(=O)n(CC=C)c3n2)n(C)n1
Show InChI InChI=1S/C16H19N7O2/c1-5-6-22-15-12(14-17-9(2)8-23(14)16(22)24)18-13(19-15)10-7-11(25-4)20-21(10)3/h5,7,9,17H,1,6,8H2,2-4H3
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2.36n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry


J Med Chem 54: 5205-20 (2011)


Article DOI: 10.1021/jm2004738
BindingDB Entry DOI: 10.7270/Q21N81G6
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50348155
PNG
(CHEMBL1800784)
Show SMILES CC[C@H]1Cn2c(N1)c1nc(nc1n(CC=C)c2=O)-c1cc(OC)nn1C |r|
Show InChI InChI=1S/C17H21N7O2/c1-5-7-23-16-13(15-18-10(6-2)9-24(15)17(23)25)19-14(20-16)11-8-12(26-4)21-22(11)3/h5,8,10,18H,1,6-7,9H2,2-4H3/t10-/m0/s1
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2.37n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry


J Med Chem 54: 5205-20 (2011)


Article DOI: 10.1021/jm2004738
BindingDB Entry DOI: 10.7270/Q21N81G6
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50348157
PNG
(CHEMBL1800786)
Show SMILES COc1cc(-c2nc3N(Cc4ccccc4)C(=O)N4C[C@@H](C)N=C4c3[nH]2)n(C)n1 |r,c:23|
Show InChI InChI=1S/C20H21N7O2/c1-12-10-26-18(21-12)16-19(27(20(26)28)11-13-7-5-4-6-8-13)23-17(22-16)14-9-15(29-3)24-25(14)2/h4-9,12H,10-11H2,1-3H3,(H,22,23)/t12-/m1/s1
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2.38n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry


J Med Chem 54: 5205-20 (2011)


Article DOI: 10.1021/jm2004738
BindingDB Entry DOI: 10.7270/Q21N81G6
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
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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2.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50348158
PNG
(CHEMBL1800787)
Show SMILES COc1cc(-c2nc3N(Cc4ccccc4)C(=O)N4C[C@H](C)N=C4c3[nH]2)n(C)n1 |r,c:23|
Show InChI InChI=1S/C20H21N7O2/c1-12-10-26-18(21-12)16-19(27(20(26)28)11-13-7-5-4-6-8-13)23-17(22-16)14-9-15(29-3)24-25(14)2/h4-9,12H,10-11H2,1-3H3,(H,22,23)/t12-/m0/s1
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2.52n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry


J Med Chem 54: 5205-20 (2011)


Article DOI: 10.1021/jm2004738
BindingDB Entry DOI: 10.7270/Q21N81G6
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50011488
PNG
(CHEMBL3261898)
Show SMILES CCN(Cc1ccc(C)cc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C25H23N3O/c1-3-28(17-19-15-13-18(2)14-16-19)25(29)24-26-22-12-8-7-11-21(22)23(27-24)20-9-5-4-6-10-20/h4-16H,3,17H2,1-2H3
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2.60n/an/an/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes


J Med Chem 57: 2413-28 (2014)


Article DOI: 10.1021/jm401721h
BindingDB Entry DOI: 10.7270/Q2416ZKP
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50348164
PNG
(CHEMBL1800863)
Show SMILES COc1cc(on1)-c1nc2N(Cc3ccccc3)C(=O)N3CC(C)N=C3c2[nH]1 |c:26|
Show InChI InChI=1S/C19H18N6O3/c1-11-9-24-17(20-11)15-18(22-16(21-15)13-8-14(27-2)23-28-13)25(19(24)26)10-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,21,22)
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2.68n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry


J Med Chem 54: 5205-20 (2011)


Article DOI: 10.1021/jm2004738
BindingDB Entry DOI: 10.7270/Q21N81G6
More data for this
Ligand-Target Pair
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