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Compile Data Set for Download or QSAR

Found 101 hits with Last Name = 'adamska' and Initial = 'a'   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50148259
PNG
(CHEMBL3765406)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC(F)(F)C[C@@H]1C(N)=O
Show InChI InChI=1S/C28H31F4N5O5/c29-27(30)12-21(23(34)39)36(14-27)26(42)20(11-16-4-2-1-3-5-16)35-24(40)22-13-28(31,32)15-37(22)25(41)19(33)10-17-6-8-18(38)9-7-17/h1-9,19-22,38H,10-15,33H2,(H2,34,39)(H,35,40)/t19-,20-,21+,22-/m0/s1
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0.370n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50148257
PNG
(CHEMBL3764219)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC(F)(F)C[C@@H]1C(N)=O
Show InChI InChI=1S/C28H33F2N5O5/c29-28(30)15-23(24(32)37)35(16-28)27(40)21(14-17-5-2-1-3-6-17)33-25(38)22-7-4-12-34(22)26(39)20(31)13-18-8-10-19(36)11-9-18/h1-3,5-6,8-11,20-23,36H,4,7,12-16,31H2,(H2,32,37)(H,33,38)/t20-,21-,22-,23+/m0/s1
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13n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50166066
PNG
(CHEMBL362991 | H-Tyr-Pro-Phe-Pro-NH2 | MORPHICEPTI...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1
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36n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50148258
PNG
(CHEMBL3764033)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC(F)(F)C[C@H]1C(N)=O
Show InChI InChI=1S/C28H31F4N5O5/c29-27(30)12-21(23(34)39)36(14-27)26(42)20(11-16-4-2-1-3-5-16)35-24(40)22-13-28(31,32)15-37(22)25(41)19(33)10-17-6-8-18(38)9-7-17/h1-9,19-22,38H,10-15,33H2,(H2,34,39)(H,35,40)/t19-,20-,21-,22-/m0/s1
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106n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50148259
PNG
(CHEMBL3765406)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC(F)(F)C[C@@H]1C(N)=O
Show InChI InChI=1S/C28H31F4N5O5/c29-27(30)12-21(23(34)39)36(14-27)26(42)20(11-16-4-2-1-3-5-16)35-24(40)22-13-28(31,32)15-37(22)25(41)19(33)10-17-6-8-18(38)9-7-17/h1-9,19-22,38H,10-15,33H2,(H2,34,39)(H,35,40)/t19-,20-,21+,22-/m0/s1
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386n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50148259
PNG
(CHEMBL3765406)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC(F)(F)C[C@@H]1C(N)=O
Show InChI InChI=1S/C28H31F4N5O5/c29-27(30)12-21(23(34)39)36(14-27)26(42)20(11-16-4-2-1-3-5-16)35-24(40)22-13-28(31,32)15-37(22)25(41)19(33)10-17-6-8-18(38)9-7-17/h1-9,19-22,38H,10-15,33H2,(H2,34,39)(H,35,40)/t19-,20-,21+,22-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50148256
PNG
(CHEMBL3765790)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC(F)(F)C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C28H33F2N5O5/c29-28(30)15-23(35(16-28)26(39)20(31)13-18-8-10-19(36)11-9-18)25(38)33-21(14-17-5-2-1-3-6-17)27(40)34-12-4-7-22(34)24(32)37/h1-3,5-6,8-11,20-23,36H,4,7,12-16,31H2,(H2,32,37)(H,33,38)/t20-,21-,22-,23+/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50148257
PNG
(CHEMBL3764219)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC(F)(F)C[C@@H]1C(N)=O
Show InChI InChI=1S/C28H33F2N5O5/c29-28(30)15-23(24(32)37)35(16-28)27(40)21(14-17-5-2-1-3-6-17)33-25(38)22-7-4-12-34(22)26(39)20(31)13-18-8-10-19(36)11-9-18/h1-3,5-6,8-11,20-23,36H,4,7,12-16,31H2,(H2,32,37)(H,33,38)/t20-,21-,22-,23+/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50148258
PNG
(CHEMBL3764033)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC(F)(F)C[C@H]1C(N)=O
Show InChI InChI=1S/C28H31F4N5O5/c29-27(30)12-21(23(34)39)36(14-27)26(42)20(11-16-4-2-1-3-5-16)35-24(40)22-13-28(31,32)15-37(22)25(41)19(33)10-17-6-8-18(38)9-7-17/h1-9,19-22,38H,10-15,33H2,(H2,34,39)(H,35,40)/t19-,20-,21-,22-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50148258
PNG
(CHEMBL3764033)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC(F)(F)C[C@H]1C(N)=O
Show InChI InChI=1S/C28H31F4N5O5/c29-27(30)12-21(23(34)39)36(14-27)26(42)20(11-16-4-2-1-3-5-16)35-24(40)22-13-28(31,32)15-37(22)25(41)19(33)10-17-6-8-18(38)9-7-17/h1-9,19-22,38H,10-15,33H2,(H2,34,39)(H,35,40)/t19-,20-,21-,22-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50148257
PNG
(CHEMBL3764219)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC(F)(F)C[C@@H]1C(N)=O
Show InChI InChI=1S/C28H33F2N5O5/c29-28(30)15-23(24(32)37)35(16-28)27(40)21(14-17-5-2-1-3-6-17)33-25(38)22-7-4-12-34(22)26(39)20(31)13-18-8-10-19(36)11-9-18/h1-3,5-6,8-11,20-23,36H,4,7,12-16,31H2,(H2,32,37)(H,33,38)/t20-,21-,22-,23+/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50148256
PNG
(CHEMBL3765790)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC(F)(F)C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C28H33F2N5O5/c29-28(30)15-23(35(16-28)26(39)20(31)13-18-8-10-19(36)11-9-18)25(38)33-21(14-17-5-2-1-3-6-17)27(40)34-12-4-7-22(34)24(32)37/h1-3,5-6,8-11,20-23,36H,4,7,12-16,31H2,(H2,32,37)(H,33,38)/t20-,21-,22-,23+/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50148256
PNG
(CHEMBL3765790)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC(F)(F)C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C28H33F2N5O5/c29-28(30)15-23(35(16-28)26(39)20(31)13-18-8-10-19(36)11-9-18)25(38)33-21(14-17-5-2-1-3-6-17)27(40)34-12-4-7-22(34)24(32)37/h1-3,5-6,8-11,20-23,36H,4,7,12-16,31H2,(H2,32,37)(H,33,38)/t20-,21-,22-,23+/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50166066
PNG
(CHEMBL362991 | H-Tyr-Pro-Phe-Pro-NH2 | MORPHICEPTI...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50166066
PNG
(CHEMBL362991 | H-Tyr-Pro-Phe-Pro-NH2 | MORPHICEPTI...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenate by scintillation counting analysis


Bioorg Med Chem 24: 1582-8 (2016)


Article DOI: 10.1016/j.bmc.2016.02.034
BindingDB Entry DOI: 10.7270/Q2Z321H7
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50037079
PNG
(CHEMBL3355781)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1C[C@H]2CC[C@@H](CC2)NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1S/C42H53N7O7/c1-24-17-30(50)18-25(2)31(24)22-32(43)39(53)47-34-21-28-13-15-29(16-14-28)45-37(51)23-33(38(44)52)46-40(54)35(19-26-9-5-3-6-10-26)48-42(56)36(49-41(34)55)20-27-11-7-4-8-12-27/h3-12,17-18,28-29,32-36,50H,13-16,19-23,43H2,1-2H3,(H2,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,56)(H,49,55)/t28-,29-,32-,33-,34+,35-,36-/m0/s1
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n/an/a 0.0220n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes by liquid scintillation counting method


Bioorg Med Chem 22: 6545-51 (2015)


Article DOI: 10.1016/j.bmc.2014.10.022
BindingDB Entry DOI: 10.7270/Q2HT2QZJ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50037080
PNG
(CHEMBL3355780)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1C[C@H]2CC[C@H](CC2)NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1S/C42H53N7O7/c1-24-17-30(50)18-25(2)31(24)22-32(43)39(53)47-34-21-28-13-15-29(16-14-28)45-37(51)23-33(38(44)52)46-40(54)35(19-26-9-5-3-6-10-26)48-42(56)36(49-41(34)55)20-27-11-7-4-8-12-27/h3-12,17-18,28-29,32-36,50H,13-16,19-23,43H2,1-2H3,(H2,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,56)(H,49,55)/t28-,29+,32-,33-,34+,35-,36-/m0/s1
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n/an/a 0.0400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes by liquid scintillation counting method


Bioorg Med Chem 22: 6545-51 (2015)


Article DOI: 10.1016/j.bmc.2014.10.022
BindingDB Entry DOI: 10.7270/Q2HT2QZJ
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50037079
PNG
(CHEMBL3355781)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1C[C@H]2CC[C@@H](CC2)NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1S/C42H53N7O7/c1-24-17-30(50)18-25(2)31(24)22-32(43)39(53)47-34-21-28-13-15-29(16-14-28)45-37(51)23-33(38(44)52)46-40(54)35(19-26-9-5-3-6-10-26)48-42(56)36(49-41(34)55)20-27-11-7-4-8-12-27/h3-12,17-18,28-29,32-36,50H,13-16,19-23,43H2,1-2H3,(H2,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,56)(H,49,55)/t28-,29-,32-,33-,34+,35-,36-/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain membranes by liquid scintillation counting method


Bioorg Med Chem 22: 6545-51 (2015)


Article DOI: 10.1016/j.bmc.2014.10.022
BindingDB Entry DOI: 10.7270/Q2HT2QZJ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50359546
PNG
(CHEMBL1927270)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1S/C37H45N7O7/c38-27(19-25-14-16-26(45)17-15-25)34(48)41-28-13-7-8-18-40-32(46)22-29(33(39)47)42-36(50)30(20-23-9-3-1-4-10-23)44-37(51)31(43-35(28)49)21-24-11-5-2-6-12-24/h1-6,9-12,14-17,27-31,45H,7-8,13,18-22,38H2,(H2,39,47)(H,40,46)(H,41,48)(H,42,50)(H,43,49)(H,44,51)/t27-,28+,29-,30-,31-/m0/s1
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n/an/a 0.560n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes by liquid scintillation counting method


Bioorg Med Chem 22: 6545-51 (2015)


Article DOI: 10.1016/j.bmc.2014.10.022
BindingDB Entry DOI: 10.7270/Q2HT2QZJ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50139013
PNG
((S)-1-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl]...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C32H37N5O5/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-/m0/s1
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n/an/a 0.790n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes by liquid scintillation counting method


Bioorg Med Chem 22: 6545-51 (2015)


Article DOI: 10.1016/j.bmc.2014.10.022
BindingDB Entry DOI: 10.7270/Q2HT2QZJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase catalytic subunit type 3


(Homo sapiens (human))
BDBM50121212
PNG
(CHEMBL3622372)
Show SMILES C[C@@H]1COCCN1c1cc(=O)n2CC[C@H](N(Cc3cncc(Cl)c3)c2n1)C(F)(F)F
Show InChI InChI=1S/C19H21ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6-9,12,15H,2-5,10-11H2,1H3/t12-,15+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of Vps34 (unknown origin)


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50197065
PNG
(CHEMBL3913354)
Show SMILES Oc1cccc(c1)-c1cc2c3cccnc3oc2c(n1)N1CCOCC1
Show InChI InChI=1S/C20H17N3O3/c24-14-4-1-3-13(11-14)17-12-16-15-5-2-6-21-20(15)26-18(16)19(22-17)23-7-9-25-10-8-23/h1-6,11-12,24H,7-10H2
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n/an/a 2n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of DNA-PK (unknown origin)


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 2n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR using substrate PI incubated for 1 hr by Adapta kinase assay


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50037081
PNG
(CHEMBL3355779)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C[C@H]2CC[C@@H](CC2)NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1S/C40H49N7O7/c41-30(19-26-13-17-29(48)18-14-26)37(51)45-32-22-27-11-15-28(16-12-27)43-35(49)23-31(36(42)50)44-38(52)33(20-24-7-3-1-4-8-24)46-40(54)34(47-39(32)53)21-25-9-5-2-6-10-25/h1-10,13-14,17-18,27-28,30-34,48H,11-12,15-16,19-23,41H2,(H2,42,50)(H,43,49)(H,44,52)(H,45,51)(H,46,54)(H,47,53)/t27-,28-,30-,31-,32+,33-,34-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes by liquid scintillation counting method


Bioorg Med Chem 22: 6545-51 (2015)


Article DOI: 10.1016/j.bmc.2014.10.022
BindingDB Entry DOI: 10.7270/Q2HT2QZJ
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50359546
PNG
(CHEMBL1927270)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1S/C37H45N7O7/c38-27(19-25-14-16-26(45)17-15-25)34(48)41-28-13-7-8-18-40-32(46)22-29(33(39)47)42-36(50)30(20-23-9-3-1-4-10-23)44-37(51)31(43-35(28)49)21-24-11-5-2-6-12-24/h1-6,9-12,14-17,27-31,45H,7-8,13,18-22,38H2,(H2,39,47)(H,40,46)(H,41,48)(H,42,50)(H,43,49)(H,44,51)/t27-,28+,29-,30-,31-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig membranes by liquid scintillation counting method


Bioorg Med Chem 22: 6545-51 (2015)


Article DOI: 10.1016/j.bmc.2014.10.022
BindingDB Entry DOI: 10.7270/Q2HT2QZJ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50037082
PNG
(CHEMBL3355778)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C[C@H]2CC[C@H](CC2)NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1S/C40H49N7O7/c41-30(19-26-13-17-29(48)18-14-26)37(51)45-32-22-27-11-15-28(16-12-27)43-35(49)23-31(36(42)50)44-38(52)33(20-24-7-3-1-4-8-24)46-40(54)34(47-39(32)53)21-25-9-5-2-6-10-25/h1-10,13-14,17-18,27-28,30-34,48H,11-12,15-16,19-23,41H2,(H2,42,50)(H,43,49)(H,44,52)(H,45,51)(H,46,54)(H,47,53)/t27-,28+,30-,31-,32+,33-,34-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes by liquid scintillation counting method


Bioorg Med Chem 22: 6545-51 (2015)


Article DOI: 10.1016/j.bmc.2014.10.022
BindingDB Entry DOI: 10.7270/Q2HT2QZJ
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50037081
PNG
(CHEMBL3355779)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C[C@H]2CC[C@@H](CC2)NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1S/C40H49N7O7/c41-30(19-26-13-17-29(48)18-14-26)37(51)45-32-22-27-11-15-28(16-12-27)43-35(49)23-31(36(42)50)44-38(52)33(20-24-7-3-1-4-8-24)46-40(54)34(47-39(32)53)21-25-9-5-2-6-10-25/h1-10,13-14,17-18,27-28,30-34,48H,11-12,15-16,19-23,41H2,(H2,42,50)(H,43,49)(H,44,52)(H,45,51)(H,46,54)(H,47,53)/t27-,28-,30-,31-,32+,33-,34-/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain membranes by liquid scintillation counting method


Bioorg Med Chem 22: 6545-51 (2015)


Article DOI: 10.1016/j.bmc.2014.10.022
BindingDB Entry DOI: 10.7270/Q2HT2QZJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM50436459
PNG
(CHEMBL2396661)
Show SMILES Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(c1)C(C)(C)C(F)(F)F
Show InChI InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin) by KinaseGlo assay


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50315213
PNG
(2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-t...)
Show SMILES FC(F)c1nc2ccccc2n1-c1nc(nc(n1)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
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n/an/a 6n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of his-tagged human recombinant PIK3CD/PIK3R1 using substrate PI incubated for 1 hr by Adapta kinase assay


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 7n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin)


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 7n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using substrate PI incubated for 1 hr by Adapta kinase assay


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50197065
PNG
(CHEMBL3913354)
Show SMILES Oc1cccc(c1)-c1cc2c3cccnc3oc2c(n1)N1CCOCC1
Show InChI InChI=1S/C20H17N3O3/c24-14-4-1-3-13(11-14)17-12-16-15-5-2-6-21-20(15)26-18(16)19(22-17)23-7-9-25-10-8-23/h1-6,11-12,24H,7-10H2
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n/an/a 8n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha/p85alpha (unknown origin) using phosphatidylinositol and gamma-32P-ATP incubated for 20 mins by TLC assay or high-throughput ...


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (human))
BDBM50395821
PNG
(CHEMBL2165191)
Show SMILES C[C@@H](Nc1ccccc1C(O)=O)c1cc(C)cn2c1nc(cc2=O)N1CCOCC1
Show InChI InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
ATP competitive inhibition of human recombinant PI3Kbeta assessed as PIP3 production by Alpha-screen assay


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM81368
PNG
(PIK90)
Show SMILES COc1ccc2C3=NCCN3C(NC(=O)c3cccnc3)=Nc2c1OC
Show InChI InChI=1S/C18H17N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-7,10H,8-9H2,1-2H3,(H,21,22,24)
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n/an/a 11n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha/p85alpha (unknown origin) using phosphatidylinositol and gamma-32P-ATP incubated for 20 mins by TLC assay or high-throughput ...


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM81368
PNG
(PIK90)
Show SMILES COc1ccc2C3=NCCN3C(NC(=O)c3cccnc3)=Nc2c1OC
Show InChI InChI=1S/C18H17N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-7,10H,8-9H2,1-2H3,(H,21,22,24)
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n/an/a 13n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of DNA-PK (unknown origin)


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM119531
PNG
(US9682141, 529 | US9682141, 54)
Show SMILES Nc1nc2cc(ccc2o1)-c1ccc2ncc(C(=O)N3CCOCC3)n2c1
Show InChI InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)
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n/an/a 15n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin)


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (human))
BDBM50042924
PNG
(CHEMBL1229535)
Show SMILES CC(=O)\N=c1\[nH]c(C)c(s1)-c1ccc(Cl)c(c1)S(=O)(=O)NCCO
Show InChI InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
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n/an/a 16n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol and gamma-32P-ATP incubated for 20 mins by TLC assay or high-throughput membrane ...


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 3-kinase catalytic subunit type 3


(Homo sapiens (human))
BDBM50156294
PNG
(CHEMBL3781415)
Show SMILES Nc1ncc(c(CC2CC2)n1)-c1ccnc(Nc2ccncc2)n1
Show InChI InChI=1S/C17H17N7/c18-16-21-10-13(15(23-16)9-11-1-2-11)14-5-8-20-17(24-14)22-12-3-6-19-7-4-12/h3-8,10-11H,1-2,9H2,(H2,18,21,23)(H,19,20,22,24)
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n/an/a 18n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of Vps34 (unknown origin)


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50197064
PNG
(CHEMBL3922359)
Show SMILES Fc1ccc(CN2C(=O)COc3ccc(\C=C4/SC(=S)NC4=O)cc23)cc1Cl
Show InChI InChI=1S/C19H12ClFN2O3S2/c20-12-5-11(1-3-13(12)21)8-23-14-6-10(2-4-15(14)26-9-17(23)24)7-16-18(25)22-19(27)28-16/h1-7H,8-9H2,(H,22,25,27)/b16-7-
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n/an/a 23n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha/p85alpha (unknown origin) using phosphatidylinositol and gamma-32P-ATP incubated for 20 mins by TLC assay or high-throughput ...


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (human))
BDBM50197062
PNG
(PILARALISIB | Pilaralisib | SAR-245408 | XL-147)
Show SMILES COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1
Show InChI InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)
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n/an/a 23n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PI3Kgamma by luciferase-luciferin-coupled chemiluminescence assay


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50403068
PNG
(CHEMBL2216870 | IDELALISIB)
Show SMILES CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of his-tagged human recombinant PIK3CD/PIK3R1 by Select-screen kinase inhibitor assay


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50037079
PNG
(CHEMBL3355781)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1C[C@H]2CC[C@@H](CC2)NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1S/C42H53N7O7/c1-24-17-30(50)18-25(2)31(24)22-32(43)39(53)47-34-21-28-13-15-29(16-14-28)45-37(51)23-33(38(44)52)46-40(54)35(19-26-9-5-3-6-10-26)48-42(56)36(49-41(34)55)20-27-11-7-4-8-12-27/h3-12,17-18,28-29,32-36,50H,13-16,19-23,43H2,1-2H3,(H2,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,56)(H,49,55)/t28-,29-,32-,33-,34+,35-,36-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig membranes by liquid scintillation counting method


Bioorg Med Chem 22: 6545-51 (2015)


Article DOI: 10.1016/j.bmc.2014.10.022
BindingDB Entry DOI: 10.7270/Q2HT2QZJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta


(Homo sapiens (human))
BDBM50197065
PNG
(CHEMBL3913354)
Show SMILES Oc1cccc(c1)-c1cc2c3cccnc3oc2c(n1)N1CCOCC1
Show InChI InChI=1S/C20H17N3O3/c24-14-4-1-3-13(11-14)17-12-16-15-5-2-6-21-20(15)26-18(16)19(22-17)23-7-9-25-10-8-23/h1-6,11-12,24H,7-10H2
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n/an/a 26n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of PI3KC2beta (unknown origin) expressed in HEK293 cells using phosphatidylinositol and gamma-32P-ATP incubated for 20 mins by TLC assay o...


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha


(Homo sapiens (Human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 34n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PI3KC2alpha using substrate PI incubated for 1 hr by Adapta kinase assay


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta


(Homo sapiens (human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 44n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PI3KC2beta using substrate PI incubated for 1 hr by Adapta kinase assay


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha


(Homo sapiens (Human))
BDBM81368
PNG
(PIK90)
Show SMILES COc1ccc2C3=NCCN3C(NC(=O)c3cccnc3)=Nc2c1OC
Show InChI InChI=1S/C18H17N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-7,10H,8-9H2,1-2H3,(H,21,22,24)
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n/an/a 47n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of PI3KC2alpha (unknown origin) expressed in HEK293 cells using phosphatidylinositol and gamma-32P-ATP incubated for 20 mins by TLC assay ...


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta


(Homo sapiens (human))
BDBM81368
PNG
(PIK90)
Show SMILES COc1ccc2C3=NCCN3C(NC(=O)c3cccnc3)=Nc2c1OC
Show InChI InChI=1S/C18H17N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-7,10H,8-9H2,1-2H3,(H,21,22,24)
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n/an/a 64n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of PI3KC2beta (unknown origin) expressed in HEK293 cells using phosphatidylinositol and gamma-32P-ATP incubated for 20 mins by TLC assay o...


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50042924
PNG
(CHEMBL1229535)
Show SMILES CC(=O)\N=c1\[nH]c(C)c(s1)-c1ccc(Cl)c(c1)S(=O)(=O)NCCO
Show InChI InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
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n/an/a 64n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of DNA-PK (unknown origin)


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase catalytic subunit type 3


(Homo sapiens (human))
BDBM50197067
PNG
(CHEMBL3913746)
Show SMILES CC(C)(O)CNc1ncc(c(CC2CC2)n1)-c1ccnc(Nc2ccnc(Cl)c2)n1
Show InChI InChI=1S/C21H24ClN7O/c1-21(2,30)12-26-19-25-11-15(17(29-19)9-13-3-4-13)16-6-8-24-20(28-16)27-14-5-7-23-18(22)10-14/h5-8,10-11,13,30H,3-4,9,12H2,1-2H3,(H,25,26,29)(H,23,24,27,28)
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n/an/a 76n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of Vps34 (unknown origin)


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (human))
BDBM50323735
PNG
(CHEMBL1213168 | N-(3-(3,5-dimethoxyphenylamino)qui...)
Show SMILES COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc(OC)c1
Show InChI InChI=1S/C22H19FN4O4S/c1-30-16-11-15(12-17(13-16)31-2)24-21-22(26-20-6-4-3-5-19(20)25-21)27-32(28,29)18-9-7-14(23)8-10-18/h3-13H,1-2H3,(H,24,25)(H,26,27)
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n/an/a 90n/an/an/an/an/an/a



Curtin University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6x-his-tagged human recombinant PIK3Cdelta (431 to 600 residues) expressed in Sdf9 cells using diC8-PIP2 incubated for 1 hr ...


J Med Chem 60: 47-65 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00963
BindingDB Entry DOI: 10.7270/Q2PG1TPX
More data for this
Ligand-Target Pair
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