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Compile Data Set for Download or QSAR

Found 5689 hits with Last Name = 'zheng' and Initial = 'x'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mu-type opioid receptor


(GUINEA PIG)
BDBM50067447
PNG
(3-((R)-9-Methyl-2-phenethyl-2-aza-bicyclo[3.3.1]no...)
Show SMILES C[C@H]1C2CCCC1(CCN2CCc1ccccc1)c1cccc(O)c1
Show InChI InChI=1S/C23H29NO/c1-18-22-11-6-13-23(18,20-9-5-10-21(25)17-20)14-16-24(22)15-12-19-7-3-2-4-8-19/h2-5,7-10,17-18,22,25H,6,11-16H2,1H3/t18-,22?,23?/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [35S]-GTP-gammaS, binding in guinea pig caudate stimulated by DAMGO (Opioid receptor mu 1)


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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0.560n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


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


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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0.930n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [35S]-GTP-gammaS, binding in guinea pig caudate stimulated by DAMGO (Opioid receptor mu 1)


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4104310
PNG
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1n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50067447
PNG
(3-((R)-9-Methyl-2-phenethyl-2-aza-bicyclo[3.3.1]no...)
Show SMILES C[C@H]1C2CCCC1(CCN2CCc1ccccc1)c1cccc(O)c1
Show InChI InChI=1S/C23H29NO/c1-18-22-11-6-13-23(18,20-9-5-10-21(25)17-20)14-16-24(22)15-12-19-7-3-2-4-8-19/h2-5,7-10,17-18,22,25H,6,11-16H2,1H3/t18-,22?,23?/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [35S]-GTP-gammaS, binding in guinea pig caudate stimulated by U69,593 in Opioid receptor kappa 1


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding activity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in rat brain membranes.


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50045767
PNG
((+)-N-phenethyl trans-3(R),4(R)-dimethyl-4-(3-hydr...)
Show SMILES C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C21H27NO/c1-17-16-22(13-11-18-7-4-3-5-8-18)14-12-21(17,2)19-9-6-10-20(23)15-19/h3-10,15,17,23H,11-14,16H2,1-2H3/t17-,21+/m0/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 against Opioid receptor mu 1 using [3H]-Naloxone as radioligand.


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [35S]-GTP-gammaS, binding in guinea pig caudate stimulated by U69,593 in Opioid receptor kappa 1


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50067447
PNG
(3-((R)-9-Methyl-2-phenethyl-2-aza-bicyclo[3.3.1]no...)
Show SMILES C[C@H]1C2CCCC1(CCN2CCc1ccccc1)c1cccc(O)c1
Show InChI InChI=1S/C23H29NO/c1-18-22-11-6-13-23(18,20-9-5-10-21(25)17-20)14-16-24(22)15-12-19-7-3-2-4-8-19/h2-5,7-10,17-18,22,25H,6,11-16H2,1H3/t18-,22?,23?/m0/s1
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3.10n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding activity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in rat brain membranes.


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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3.90n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 using [3H]ethylketocyclazocine as radioligand.


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
gamma-Aminobutyric Acid Type B Receptor


(Rattus norvegicus (rat))
BDBM24198
PNG
(3-aminopropylphosphinic derivative, (R)-8 | [(2R)-...)
Show SMILES CP(O)(=O)C[C@H](F)CN |r|
Show InChI InChI=1S/C4H11FNO2P/c1-9(7,8)3-4(5)2-6/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
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4.30 -47.3n/an/a 14n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...


J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50137938
PNG
(CHEMBL177469 | {(S)-1-[2-(N'-Benzyl-hydrazinocarbo...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NNCc1ccccc1
Show InChI InChI=1S/C31H36N4O5/c1-22(2)18-27(34-31(39)40-21-25-16-10-5-11-17-25)29(37)33-26(19-23-12-6-3-7-13-23)28(36)30(38)35-32-20-24-14-8-4-9-15-24/h3-17,22,26-27,32H,18-21H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)/t26-,27?/m0/s1
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4.70n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity of the compound against porcine erythrocyte calpain I was determined


J Med Chem 47: 72-9 (2003)


Article DOI: 10.1021/jm0301336
BindingDB Entry DOI: 10.7270/Q2ZP45KD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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4.70n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding activity against Opioid receptor kappa 1 using [3H]U69,593 as radioligand in guinea pig membranes .


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
gamma-Aminobutyric Acid Type B Receptor


(Rattus norvegicus (rat))
BDBM24195
PNG
(3-aminopropylphosphinic derivative, (R)-7 | AZD335...)
Show SMILES NC[C@@H](F)CP(O)=O |r|
Show InChI InChI=1S/C3H9FNO2P/c4-3(1-5)2-8(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1
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5.10 -46.9n/an/a 8.64n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...


J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
gamma-Aminobutyric Acid Type B Receptor


(Rattus norvegicus (rat))
BDBM24193
PNG
((3-amino-2-fluoropropyl)phosphinic acid | 3-aminop...)
Show SMILES NCC(F)CP(O)=O
Show InChI InChI=1S/C3H9FNO2P/c4-3(1-5)2-8(6)7/h3,8H,1-2,5H2,(H,6,7)
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10 -45.2n/an/a 15n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...


J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50067447
PNG
(3-((R)-9-Methyl-2-phenethyl-2-aza-bicyclo[3.3.1]no...)
Show SMILES C[C@H]1C2CCCC1(CCN2CCc1ccccc1)c1cccc(O)c1
Show InChI InChI=1S/C23H29NO/c1-18-22-11-6-13-23(18,20-9-5-10-21(25)17-20)14-16-24(22)15-12-19-7-3-2-4-8-19/h2-5,7-10,17-18,22,25H,6,11-16H2,1H3/t18-,22?,23?/m0/s1
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13n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [35S]-GTP-gammaS, binding in guinea pig caudate stimulated by SNC80 (Opioid receptor delta 1)


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
gamma-Aminobutyric Acid Type B Receptor


(Rattus norvegicus (rat))
BDBM24196
PNG
((3-amino-2-fluoropropyl)(methyl)phosphinic acid | ...)
Show SMILES CP(O)(=O)CC(F)CN
Show InChI InChI=1S/C4H11FNO2P/c1-9(7,8)3-4(5)2-6/h4H,2-3,6H2,1H3,(H,7,8)
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14 -44.4n/an/a 23n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...


J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
gamma-Aminobutyric Acid Type B Receptor


(Rattus norvegicus (rat))
BDBM24184
PNG
((3-aminopropyl)phosphinic acid | 3-aminopropylphos...)
Show SMILES NCCCP(O)=O
Show InChI InChI=1S/C3H10NO2P/c4-2-1-3-7(5)6/h7H,1-4H2,(H,5,6)
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15 -44.2n/an/a 19n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...


J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50067447
PNG
(3-((R)-9-Methyl-2-phenethyl-2-aza-bicyclo[3.3.1]no...)
Show SMILES C[C@H]1C2CCCC1(CCN2CCc1ccccc1)c1cccc(O)c1
Show InChI InChI=1S/C23H29NO/c1-18-22-11-6-13-23(18,20-9-5-10-21(25)17-20)14-16-24(22)15-12-19-7-3-2-4-8-19/h2-5,7-10,17-18,22,25H,6,11-16H2,1H3/t18-,22?,23?/m0/s1
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15n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding activity against kOpioid receptor kappa 1 using [3H]U69,593 as radioligand in guinea pig membranes .


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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19n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [35S]-GTP-gammaS, binding in guinea pig caudate stimulated by SNC80 (Opioid receptor delta 1)


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50067446
PNG
(3-((R)-2,9-Dimethyl-2-aza-bicyclo[3.3.1]non-5-yl)-...)
Show SMILES C[C@H]1C2CCCC1(CCN2C)c1cccc(O)c1
Show InChI InChI=1S/C16H23NO/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3/t12-,15?,16?/m0/s1
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21n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [35S]-GTP-gammaS, binding in guinea pig caudate stimulated by DAMGO (Opioid receptor mu 1)


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50184807
PNG
((R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-me...)
Show SMILES C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
Show InChI InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
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26n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2


J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50184807
PNG
((R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-me...)
Show SMILES C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
Show InChI InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
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26n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2


J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Mus musculus)
BDBM50184807
PNG
((R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-me...)
Show SMILES C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
Show InChI InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
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28n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Flk1


J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
gamma-Aminobutyric Acid Type B Receptor


(Rattus norvegicus (rat))
BDBM24185
PNG
((3-aminopropyl)(methyl)phosphinic acid | 3-Apmpa |...)
Show SMILES CP(O)(=O)CCCN
Show InChI InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)
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33 -42.3n/an/a 41n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...


J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50349984
PNG
(CHEMBL1813048)
Show SMILES CC(=O)Nc1cccc(Nc2ncnc(n2)N2CCC(CC2)OCc2ccc(OC(F)(F)F)cc2)c1C
Show InChI InChI=1S/C25H27F3N6O3/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-19(11-13-34)36-14-18-6-8-20(9-7-18)37-25(26,27)28/h3-9,15,19H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33)
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35n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay


J Med Chem 54: 4427-45 (2011)


Article DOI: 10.1021/jm200018k
BindingDB Entry DOI: 10.7270/Q2N016W1
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50101321
PNG
(CHEMBL299750 | [(S)-1-((S)-1-Benzyl-2-benzyloxycar...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NOCc1ccccc1
Show InChI InChI=1S/C31H35N3O6/c1-22(2)18-27(33-31(38)39-20-24-14-8-4-9-15-24)29(36)32-26(19-23-12-6-3-7-13-23)28(35)30(37)34-40-21-25-16-10-5-11-17-25/h3-17,22,26-27H,18-21H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t26-,27-/m0/s1
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45n/an/an/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme


Bioorg Med Chem Lett 11: 1753-5 (2001)


BindingDB Entry DOI: 10.7270/Q26972V8
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
CHEMBL4091152
PNG
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45n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
gamma-Aminobutyric Acid Type B Receptor


(Rattus norvegicus (rat))
BDBM24191
PNG
((3-amino-2-oxopropyl)phosphinic acid | (3-amino-2-...)
Show SMILES NCC(=O)CP(O)=O
Show InChI InChI=1S/C3H8NO3P/c4-1-3(5)2-8(6)7/h8H,1-2,4H2,(H,6,7)
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48 -41.4n/an/a 81n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...


J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
gamma-Aminobutyric Acid Type B Receptor


(Rattus norvegicus (rat))
BDBM24186
PNG
((3-amino-2-hydroxypropyl)phosphinic acid | 3-amino...)
Show SMILES NCC(=O)CP(O)O
Show InChI InChI=1S/C3H8NO3P/c4-1-3(5)2-8(6)7/h6-7H,1-2,4H2
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50 -41.3n/an/a 130n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...


J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4091152
PNG
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50n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50045767
PNG
((+)-N-phenethyl trans-3(R),4(R)-dimethyl-4-(3-hydr...)
Show SMILES C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C21H27NO/c1-17-16-22(13-11-18-7-4-3-5-8-18)14-12-21(17,2)19-9-6-10-20(23)15-19/h3-10,15,17,23H,11-14,16H2,1-2H3/t17-,21+/m0/s1
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52n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 using [3H]-Ethylketocyclazocine as radioligand.


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50137939
PNG
(CHEMBL366793 | {(S)-3-Methyl-1-[2-oxo-2-phenethylc...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C32H37N3O5/c1-23(2)20-28(35-32(39)40-22-26-16-10-5-11-17-26)30(37)34-27(21-25-14-8-4-9-15-25)29(36)31(38)33-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t27-,28?/m0/s1
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54n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity of the compound against porcine erythrocyte calpain I was determined


J Med Chem 47: 72-9 (2003)


Article DOI: 10.1021/jm0301336
BindingDB Entry DOI: 10.7270/Q2ZP45KD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM50184807
PNG
((R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-me...)
Show SMILES C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
Show InChI InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
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60n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR1


J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50101317
PNG
(CHEMBL301598 | [(S)-1-((S)-1-Benzyl-2-ethoxycarbam...)
Show SMILES CCONC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O6/c1-4-35-29-25(32)23(30)21(16-19-11-7-5-8-12-19)27-24(31)22(15-18(2)3)28-26(33)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)/t21-,22-/m0/s1
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62n/an/an/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme


Bioorg Med Chem Lett 11: 1753-5 (2001)


BindingDB Entry DOI: 10.7270/Q26972V8
More data for this
Ligand-Target Pair
gamma-Aminobutyric Acid Type B Receptor


(Rattus norvegicus (rat))
BDBM24194
PNG
(3-aminopropylphosphinic derivative, (S)-7 | [(2S)-...)
Show SMILES NC[C@H](F)CP(O)=O |r|
Show InChI InChI=1S/C3H9FNO2P/c4-3(1-5)2-8(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
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70 -40.4n/an/a 250n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...


J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50093805
PNG
(CHEMBL416281 | [(S)-1-((S)-1-Benzyl-2-oxo-2-phenet...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C32H37N3O5/c1-23(2)20-28(35-32(39)40-22-26-16-10-5-11-17-26)30(37)34-27(21-25-14-8-4-9-15-25)29(36)31(38)33-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t27-,28-/m0/s1
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70n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of Calpain 1 from porcine erythrocytes


Bioorg Med Chem Lett 10: 2497-500 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S4Z
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50093805
PNG
(CHEMBL416281 | [(S)-1-((S)-1-Benzyl-2-oxo-2-phenet...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C32H37N3O5/c1-23(2)20-28(35-32(39)40-22-26-16-10-5-11-17-26)30(37)34-27(21-25-14-8-4-9-15-25)29(36)31(38)33-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t27-,28-/m0/s1
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72n/an/an/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme


Bioorg Med Chem Lett 11: 1753-5 (2001)


BindingDB Entry DOI: 10.7270/Q26972V8
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50137932
PNG
(CHEMBL177592 | {(S)-1-[2-((R)-1-Hydrazinomethyl-2-...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)N[C@@H](CNN)Cc1ccccc1
Show InChI InChI=1S/C33H41N5O5/c1-23(2)18-29(38-33(42)43-22-26-16-10-5-11-17-26)31(40)37-28(20-25-14-8-4-9-15-25)30(39)32(41)36-27(21-35-34)19-24-12-6-3-7-13-24/h3-17,23,27-29,35H,18-22,34H2,1-2H3,(H,36,41)(H,37,40)(H,38,42)/t27-,28+,29?/m1/s1
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74n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity of the compound against porcine erythrocyte calpain I was determined


J Med Chem 47: 72-9 (2003)


Article DOI: 10.1021/jm0301336
BindingDB Entry DOI: 10.7270/Q2ZP45KD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50045772
PNG
(3-((3R,4R)-1,3,4-Trimethyl-piperidin-4-yl)-phenol ...)
Show SMILES C[C@H]1CN(C)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C14H21NO/c1-11-10-15(3)8-7-14(11,2)12-5-4-6-13(16)9-12/h4-6,9,11,16H,7-8,10H2,1-3H3/t11-,14+/m0/s1
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80n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 using [3H]-Naloxone as radioligand.


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50032720
PNG
(CHEMBL3354696)
Show SMILES NC1=N[C@]2(CO1)c1cc(OCC3CCCCC3)ccc1Oc1ccc(cc21)-c1cncnc1 |r,t:1|
Show InChI InChI=1/C26H26N4O3/c27-25-30-26(15-32-25)21-10-18(19-12-28-16-29-13-19)6-8-23(21)33-24-9-7-20(11-22(24)26)31-14-17-4-2-1-3-5-17/h6-13,16-17H,1-5,14-15H2,(H2,27,30)/t26-/s2
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90n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay


J Med Chem 57: 9796-810 (2014)


Article DOI: 10.1021/jm501266w
BindingDB Entry DOI: 10.7270/Q28S4RHC
More data for this
Ligand-Target Pair
gamma-Aminobutyric Acid Type B Receptor


(Rattus norvegicus (rat))
BDBM24186
PNG
((3-amino-2-hydroxypropyl)phosphinic acid | 3-amino...)
Show SMILES NCC(=O)CP(O)O
Show InChI InChI=1S/C3H8NO3P/c4-1-3(5)2-8(6)7/h6-7H,1-2,4H2
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94 -39.7n/an/a 220n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...


J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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95n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding activity against Opioid receptor delta 1 using [3H]-DADLE as radioligand in rat brain membranes.


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4070212
PNG
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100n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50067446
PNG
(3-((R)-2,9-Dimethyl-2-aza-bicyclo[3.3.1]non-5-yl)-...)
Show SMILES C[C@H]1C2CCCC1(CCN2C)c1cccc(O)c1
Show InChI InChI=1S/C16H23NO/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3/t12-,15?,16?/m0/s1
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105n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [35S]-GTP-gammaS, binding in guinea pig caudate stimulated by U69,593 in Opioid receptor kappa 1


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50101322
PNG
(CHEMBL432121 | [(S)-1-((S)-1-Benzyl-2-oxo-2-propyl...)
Show SMILES CCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H35N3O5/c1-4-15-28-26(33)24(31)22(17-20-11-7-5-8-12-20)29-25(32)23(16-19(2)3)30-27(34)35-18-21-13-9-6-10-14-21/h5-14,19,22-23H,4,15-18H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t22-,23-/m0/s1
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107n/an/an/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme


Bioorg Med Chem Lett 11: 1753-5 (2001)


BindingDB Entry DOI: 10.7270/Q26972V8
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50032730
PNG
(CHEMBL3354706)
Show SMILES CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncc(c1)C#N |r,c:22|
Show InChI InChI=1/C26H24N4O3/c1-25(2,3)14-31-19-5-7-23-21(10-19)26(15-32-24(28)30-26)20-9-17(4-6-22(20)33-23)18-8-16(11-27)12-29-13-18/h4-10,12-13H,14-15H2,1-3H3,(H2,28,30)/t26-/s2
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145n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay


J Med Chem 57: 9796-810 (2014)


Article DOI: 10.1021/jm501266w
BindingDB Entry DOI: 10.7270/Q28S4RHC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50032713
PNG
(CHEMBL3354689)
Show SMILES CC(C)(C)C#Cc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1 |r,c:22|
Show InChI InChI=1/C25H22N4O2/c1-24(2,3)9-8-16-4-6-21-19(10-16)25(14-30-23(26)29-25)20-11-17(5-7-22(20)31-21)18-12-27-15-28-13-18/h4-7,10-13,15H,14H2,1-3H3,(H2,26,29)/t25-/s2
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150n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay


J Med Chem 57: 9796-810 (2014)


Article DOI: 10.1021/jm501266w
BindingDB Entry DOI: 10.7270/Q28S4RHC
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50067446
PNG
(3-((R)-2,9-Dimethyl-2-aza-bicyclo[3.3.1]non-5-yl)-...)
Show SMILES C[C@H]1C2CCCC1(CCN2C)c1cccc(O)c1
Show InChI InChI=1S/C16H23NO/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3/t12-,15?,16?/m0/s1
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166n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding activity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in rat brain membranes.


J Med Chem 41: 4143-9 (1998)


Article DOI: 10.1021/jm980290i
BindingDB Entry DOI: 10.7270/Q2RB73Q6
More data for this
Ligand-Target Pair
gamma-Aminobutyric Acid Type B Receptor


(Rattus norvegicus (rat))
BDBM24189
PNG
(3-aminopropylphosphinic derivative, (R)-4 | 3-amin...)
Show SMILES CP(O)(O)CC(=O)CN
Show InChI InChI=1S/C4H12NO3P/c1-9(7,8)3-4(6)2-5/h7-9H,2-3,5H2,1H3
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180 -38.1n/an/a 150n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...


J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
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