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Compile Data Set for Download or QSAR

Found 1045 hits with Last Name = 'singh' and Initial = 'p'   
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
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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0.00110n/a 1.00E+3n/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM92556
PNG
(Neoflavonoid, 8)
Show SMILES COc1cc(cc(OC)c1O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C18H16O7/c1-21-15-3-9(4-16(22-2)18(15)20)10-6-17(19)25-12-7-14-13(5-11(10)12)23-8-24-14/h3-5,7,10,20H,6,8H2,1-2H3
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0.00182n/a 1.21E+4n/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM92555
PNG
(Neoflavonoid, 7)
Show SMILES COc1cc(cc(OC)c1OC)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C19H18O7/c1-21-16-4-10(5-17(22-2)19(16)23-3)11-7-18(20)26-13-8-15-14(6-12(11)13)24-9-25-15/h4-6,8,11H,7,9H2,1-3H3
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0.00216n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM92557
PNG
(Neoflavonoid, 9)
Show SMILES COc1cc(cc(OC)c1OC(C)=O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C20H18O8/c1-10(21)27-20-17(23-2)4-11(5-18(20)24-3)12-7-19(22)28-14-8-16-15(6-13(12)14)25-9-26-16/h4-6,8,12H,7,9H2,1-3H3
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0.00256n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM92559
PNG
(Neoflavonoid, 11)
Show SMILES COc1cc(OC)c2C(CC(=O)Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C20H22O7/c1-22-12-8-14(23-2)19-13(10-18(21)27-15(19)9-12)11-6-16(24-3)20(26-5)17(7-11)25-4/h6-9,13H,10H2,1-5H3
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0.00425n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50033532
PNG
(CHEMBL435380 | N-[(3S,4R)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22-/m0/s1
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0.00500n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50033536
PNG
(CHEMBL121494 | N-[(3R,4R)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22+/m1/s1
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0.00550n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM92560
PNG
(Neoflavonoid, 19)
Show SMILES COc1cc(cc(OC)c1OC)C1CC(=O)Nc2cc3OCOc3cc12
Show InChI InChI=1S/C19H19NO6/c1-22-16-4-10(5-17(23-2)19(16)24-3)11-7-18(21)20-13-8-15-14(6-12(11)13)25-9-26-15/h4-6,8,11H,7,9H2,1-3H3,(H,20,21)
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0.00597n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM92558
PNG
(Neoflavonoid, 10)
Show SMILES COc1ccc2C(CC(=O)Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C19H20O6/c1-21-12-5-6-13-14(10-18(20)25-15(13)9-12)11-7-16(22-2)19(24-4)17(8-11)23-3/h5-9,14H,10H2,1-4H3
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0.00838n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM92561
PNG
(Neoflavonoid, 20)
Show SMILES COc1cc(cc(OC)c1O)C1CC(=O)Nc2cc3OCOc3cc12
Show InChI InChI=1S/C18H17NO6/c1-22-15-3-9(4-16(23-2)18(15)21)10-6-17(20)19-12-7-14-13(5-11(10)12)24-8-25-14/h3-5,7,10,21H,6,8H2,1-2H3,(H,19,20)
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0.0118n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50033535
PNG
(CHEMBL331883 | N-[(3R,4S)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22+/m1/s1
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0.0130n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50034623
PNG
(CHEMBL38685 | N-((3R,4R)-3-Methyl-1-phenethyl-pipe...)
Show SMILES CCC(=O)N([C@@H]1CCN(CCc2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-,22-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50011851
PNG
(2,2-Diphenyl-propionic acid 6-methyl-6-aza-bicyclo...)
Show SMILES CN1CC2CC1CC(C2)OC(=O)C(C)(c1ccccc1)c1ccccc1 |TLB:9:7:1.2:4,THB:0:1:4:6.7.8|
Show InChI InChI=1S/C23H27NO2/c1-23(18-9-5-3-6-10-18,19-11-7-4-8-12-19)22(25)26-21-14-17-13-20(15-21)24(2)16-17/h3-12,17,20-21H,13-16H2,1-2H3
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0.0880n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]QNB binding to CHO cells bearing transfected muscarinic acetylcholine receptor M1


J Med Chem 34: 1436-40 (1991)


BindingDB Entry DOI: 10.7270/Q2QC043X
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413787
PNG
(CHEMBL449380)
Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C12H15ClN6O4/c1-14-8-4-9(18-12(13)17-8)19(3-16-4)11-6(21)5(20)7(23-11)10(22)15-2/h3,5-7,11,20-21H,1-2H3,(H,15,22)(H,14,17,18)
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0.282n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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0.300n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by PDSP Ki Database




Br J Pharmacol 115: 1096-102 (1995)


Article DOI: 10.1111/j.1476-5381.1995.tb15923.x
BindingDB Entry DOI: 10.7270/Q2377766
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.329n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]QNB binding to CHO cells bearing transfected muscarinic acetylcholine receptor M3


J Med Chem 34: 1436-40 (1991)


BindingDB Entry DOI: 10.7270/Q2QC043X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.344n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
muscarinic acetylcholine receptor M1


J Med Chem 34: 1436-40 (1991)


BindingDB Entry DOI: 10.7270/Q2QC043X
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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0.380n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413786
PNG
(CHEMBL483954)
Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(N)nc(Cl)nc12
Show InChI InChI=1S/C11H13ClN6O4/c1-14-9(21)6-4(19)5(20)10(22-6)18-2-15-3-7(13)16-11(12)17-8(3)18/h2,4-6,10,19-20H,1H3,(H,14,21)(H2,13,16,17)
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0.398n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50011851
PNG
(2,2-Diphenyl-propionic acid 6-methyl-6-aza-bicyclo...)
Show SMILES CN1CC2CC1CC(C2)OC(=O)C(C)(c1ccccc1)c1ccccc1 |TLB:9:7:1.2:4,THB:0:1:4:6.7.8|
Show InChI InChI=1S/C23H27NO2/c1-23(18-9-5-3-6-10-18,19-11-7-4-8-12-19)22(25)26-21-14-17-13-20(15-21)24(2)16-17/h3-12,17,20-21H,13-16H2,1-2H3
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0.472n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]QNB binding to CHO cells bearing transfected muscarinic acetylcholine receptor M3


J Med Chem 34: 1436-40 (1991)


BindingDB Entry DOI: 10.7270/Q2QC043X
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50454092
PNG
(CHEMBL2373185)
Show SMILES Cl.CCC(=O)N([C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C)c1ccccc1 |r|
Show InChI InChI=1S/C23H30N2O2.ClH/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19;/h4-13,18,21-22,26H,3,14-17H2,1-2H3;1H/t18-,21+,22-;/m1./s1
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>0.5n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 using [3H]U-69593 as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50033537
PNG
(CHEMBL121060 | N-[(3S,4R)-1-((S)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22+/m0/s1
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>0.5n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 using [3H]U-69593 as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413798
PNG
(CHEMBL488149)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CC3)nc(Cl)nc12
Show InChI InChI=1S/C15H19ClN6O4/c1-2-17-13(25)10-8(23)9(24)14(26-10)22-5-18-7-11(19-6-3-4-6)20-15(16)21-12(7)22/h5-6,8-10,14,23-24H,2-4H2,1H3,(H,17,25)(H,19,20,21)
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0.676n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413804
PNG
(CHEMBL486171)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C19H20ClIN6O4/c1-2-22-17(30)14-12(28)13(29)18(31-14)27-8-24-11-15(25-19(20)26-16(11)27)23-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,2,7H2,1H3,(H,22,30)(H,23,25,26)
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0.891n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50034620
PNG
(CHEMBL290411 | N-((3S,4S)-3-Methyl-1-phenethyl-pip...)
Show SMILES CCC(=O)N([C@H]1CCN(CCc2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-,22-/m0/s1
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>1n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor delta 1 using [3H]DADLE as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413790
PNG
(CHEMBL483969)
Show SMILES CNc1nc(Cl)nc2n(cnc12)C1OC(C(O)C1O)C(=O)NCC1CC1
Show InChI InChI=1S/C15H19ClN6O4/c1-17-11-7-12(21-15(16)20-11)22(5-19-7)14-9(24)8(23)10(26-14)13(25)18-4-6-2-3-6/h5-6,8-10,14,23-24H,2-4H2,1H3,(H,18,25)(H,17,20,21)
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1.10n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50454092
PNG
(CHEMBL2373185)
Show SMILES Cl.CCC(=O)N([C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C)c1ccccc1 |r|
Show InChI InChI=1S/C23H30N2O2.ClH/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19;/h4-13,18,21-22,26H,3,14-17H2,1-2H3;1H/t18-,21+,22-;/m1./s1
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>1.5n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor delta 1 using [3H]DADLE as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413791
PNG
(CHEMBL483975)
Show SMILES CNc1nc(Cl)nc2n(cnc12)C1OC(C(O)C1O)C(=O)NCCC(C)C
Show InChI InChI=1S/C16H23ClN6O4/c1-7(2)4-5-19-14(26)11-9(24)10(25)15(27-11)23-6-20-8-12(18-3)21-16(17)22-13(8)23/h6-7,9-11,15,24-25H,4-5H2,1-3H3,(H,19,26)(H,18,21,22)
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1.62n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50055832
PNG
((1H-Imidazol-2-yl)-(5-methyl-2,3-dihydro-benzo[1,4...)
Show SMILES Cc1c(Nc2ncc[nH]2)ccc2OCCOc12
Show InChI InChI=1S/C12H13N3O2/c1-8-9(15-12-13-4-5-14-12)2-3-10-11(8)17-7-6-16-10/h2-5H,6-7H2,1H3,(H2,13,14,15)
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1.70n/an/an/an/an/an/an/an/a



Allergan Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50052880
PNG
(CHEMBL49137 | Imidazolidin-2-ylidene-(5-methyl-qui...)
Show SMILES [#6]-c1c(ccc2nccnc12)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1
Show InChI InChI=1S/C12H13N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5-4-13-10/h2-5H,6-7H2,1H3,(H2,15,16,17)
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2n/an/an/an/an/an/an/an/a



Allergan Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413816
PNG
(CHEMBL516346)
Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3ccccc3C)nc(Cl)nc12
Show InChI InChI=1S/C19H21ClN6O4/c1-9-5-3-4-6-10(9)7-22-15-11-16(25-19(20)24-15)26(8-23-11)18-13(28)12(27)14(30-18)17(29)21-2/h3-6,8,12-14,18,27-28H,7H2,1-2H3,(H,21,29)(H,22,24,25)
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2.19n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413797
PNG
(CHEMBL488148)
Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CC3)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O4/c1-16-12(24)9-7(22)8(23)13(25-9)21-4-17-6-10(18-5-2-3-5)19-14(15)20-11(6)21/h4-5,7-9,13,22-23H,2-3H2,1H3,(H,16,24)(H,18,19,20)
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2.24n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413817
PNG
(CHEMBL473502)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3ccccc3C)nc(Cl)nc12
Show InChI InChI=1S/C20H23ClN6O4/c1-3-22-18(30)15-13(28)14(29)19(31-15)27-9-24-12-16(25-20(21)26-17(12)27)23-8-11-7-5-4-6-10(11)2/h4-7,9,13-15,19,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)
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2.51n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM34572
PNG
(BRIMONIDINE | CHEMBL844 | MLS000069370 | SMR000058...)
Show SMILES Brc1c(NC2=NCCN2)ccc2nccnc12 |t:4|
Show InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
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2.70n/an/an/an/an/an/an/an/a



Allergan Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413789
PNG
(CHEMBL521312)
Show SMILES CNc1nc(Cl)nc2n(cnc12)C1OC(C(O)C1O)C(=O)NC1CC1
Show InChI InChI=1S/C14H17ClN6O4/c1-16-10-6-11(20-14(15)19-10)21(4-17-6)13-8(23)7(22)9(25-13)12(24)18-5-2-3-5/h4-5,7-9,13,22-23H,2-3H2,1H3,(H,18,24)(H,16,19,20)
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2.82n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413803
PNG
(CHEMBL487754)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C17H23ClN6O4/c1-2-19-15(27)12-10(25)11(26)16(28-12)24-7-20-9-13(21-8-5-3-4-6-8)22-17(18)23-14(9)24/h7-8,10-12,16,25-26H,2-6H2,1H3,(H,19,27)(H,21,22,23)
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2.82n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413806
PNG
(CHEMBL486374)
Show SMILES OC1C(O)C(OC1C(=O)NC1CC1)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C20H20ClIN6O4/c21-20-26-16(23-7-9-2-1-3-10(22)6-9)12-17(27-20)28(8-24-12)19-14(30)13(29)15(32-19)18(31)25-11-4-5-11/h1-3,6,8,11,13-15,19,29-30H,4-5,7H2,(H,25,31)(H,23,26,27)
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2.95n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50033537
PNG
(CHEMBL121060 | N-[(3S,4R)-1-((S)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22+/m0/s1
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>3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor delta 1 using [3H]DADLE as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM13543
PNG
(3,4,5-Trimethoxy-N-(8-oxo-8-(2-(1,2,3,4-tetrahydro...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCCCCC(=O)NNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C31H40N4O5/c1-38-26-19-21(20-27(39-2)30(26)40-3)31(37)32-18-12-6-4-5-7-17-28(36)34-35-29-22-13-8-10-15-24(22)33-25-16-11-9-14-23(25)29/h8,10,13,15,19-20H,4-7,9,11-12,14,16-18H2,1-3H3,(H,32,37)(H,33,35)(H,34,36)
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3.23n/a 3.25n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universitat Bonn



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changed at 412 nm and was monitored with spectr...


J Med Chem 49: 7540-4 (2006)


Article DOI: 10.1021/jm060742o
BindingDB Entry DOI: 10.7270/Q21Z42NF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413807
PNG
(CHEMBL516058)
Show SMILES OC1C(O)C(OC1C(=O)NCC1CC1)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C21H22ClIN6O4/c22-21-27-17(24-8-11-2-1-3-12(23)6-11)13-18(28-21)29(9-26-13)20-15(31)14(30)16(33-20)19(32)25-7-10-4-5-10/h1-3,6,9-10,14-16,20,30-31H,4-5,7-8H2,(H,25,32)(H,24,27,28)
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3.63n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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3.80n/an/an/an/an/an/an/an/a



Allergan Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human Alpha-2A adrenergic receptor


J Med Chem 39: 1193-5 (1996)


Article DOI: 10.1021/jm960012o
BindingDB Entry DOI: 10.7270/Q2NZ889J
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
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4n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413802
PNG
(CHEMBL488777)
Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C16H21ClN6O4/c1-18-14(26)11-9(24)10(25)15(27-11)23-6-19-8-12(20-7-4-2-3-5-7)21-16(17)22-13(8)23/h6-7,9-11,15,24-25H,2-5H2,1H3,(H,18,26)(H,20,21,22)
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4.27n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
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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4.57n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by PDSP Ki Database




Br J Pharmacol 115: 1096-102 (1995)


Article DOI: 10.1111/j.1476-5381.1995.tb15923.x
BindingDB Entry DOI: 10.7270/Q2377766
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50055835
PNG
((4-tert-Butyl-3-methoxy-2,6-dimethyl-phenyl)-(1H-i...)
Show SMILES COc1c(C)c(Nc2ncc[nH]2)c(C)cc1C(C)(C)C
Show InChI InChI=1S/C16H23N3O/c1-10-9-12(16(3,4)5)14(20-6)11(2)13(10)19-15-17-7-8-18-15/h7-9H,1-6H3,(H2,17,18,19)
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4.90n/an/an/an/an/an/an/an/a



Allergan Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50089653
PNG
(CHEMBL3576974)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1cc(C(=O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c2ccccc12 |r|
Show InChI InChI=1/C30H26N4O7S/c1-18-10-12-20(13-11-18)42(40,41)34-17-23(22-7-3-5-9-26(22)34)28(36)29(37)32-16-27(35)33-25(30(38)39)14-19-15-31-24-8-4-2-6-21(19)24/h2-13,15,17,25,31H,14,16H2,1H3,(H,32,37)(H,33,35)(H,38,39)/t25-/s2
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5n/an/an/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometry


Eur J Med Chem 97: 104-23 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.044
BindingDB Entry DOI: 10.7270/Q2N87CJN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50413799
PNG
(CHEMBL487334)
Show SMILES OC1C(O)C(OC1C(=O)NC1CC1)n1cnc2c(NC3CC3)nc(Cl)nc12
Show InChI InChI=1S/C16H19ClN6O4/c17-16-21-12(19-6-1-2-6)8-13(22-16)23(5-18-8)15-10(25)9(24)11(27-15)14(26)20-7-3-4-7/h5-7,9-11,15,24-25H,1-4H2,(H,20,26)(H,19,21,22)
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5.62n/an/an/an/an/an/an/an/a



Sobhasaria Engineering College

Curated by ChEMBL


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


Eur J Med Chem 44: 1377-82 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.022
BindingDB Entry DOI: 10.7270/Q20C4X03
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50157638
PNG
(CHEMBL3787137)
Show SMILES OC(Cn1cc(\C=C2/C(=O)Nc3ccccc23)c2ccccc12)Cn1cc(\C=C2/C(=O)Nc3ccccc23)c2ccccc12
Show InChI InChI=1S/C37H28N4O3/c42-25(21-40-19-23(26-9-3-7-15-34(26)40)17-30-28-11-1-5-13-32(28)38-36(30)43)22-41-20-24(27-10-4-8-16-35(27)41)18-31-29-12-2-6-14-33(29)39-37(31)44/h1-20,25,42H,21-22H2,(H,38,43)(H,39,44)/b30-17-,31-18-
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5.80n/an/an/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH


Bioorg Med Chem Lett 26: 1936-40 (2016)


BindingDB Entry DOI: 10.7270/Q2DB83RX
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50055830
PNG
((1H-Imidazol-2-yl)-(5-methyl-3,4-dihydro-2H-benzo[...)
Show SMILES Cc1c(Nc2ncc[nH]2)ccc2OCCNc12
Show InChI InChI=1S/C12H14N4O/c1-8-9(16-12-14-4-5-15-12)2-3-10-11(8)13-6-7-17-10/h2-5,13H,6-7H2,1H3,(H2,14,15,16)
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6n/an/an/an/an/an/an/an/a



Allergan Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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8.10n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
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