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Articleid 50029702

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
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 opioid receptor


(CALF)
BDBM50287045
PNG
(CHEMBL14680 | N-CBM-TAMO)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)CSSCC(=O)N[C@]12CCC(=O)[C@@H]3Oc4c5c(C[C@H]1N(CC1CCC1)CC[C@@]235)ccc4O
Show InChI InChI=1S/C46H54N4O8S2/c51-29-9-7-27-19-33-45(13-11-31(53)41-43(45,37(27)39(29)57-41)15-17-49(33)21-25-3-1-4-25)47-35(55)23-59-60-24-36(56)48-46-14-12-32(54)42-44(46)16-18-50(22-26-5-2-6-26)34(46)20-28-8-10-30(52)40(58-42)38(28)44/h7-10,25-26,33-34,41-42,51-52H,1-6,11-24H2,(H,47,55)(H,48,56)/t33-,34-,41+,42+,43+,44+,45-,46-/m1/s1
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Article
n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for binding activity against mu opioid receptor in bovine striatal membranes using 0.25 nM [3H]-DAMGO as the radioligand.


Bioorg Med Chem Lett 6: 1139-1144 (1996)


Article DOI: 10.1016/0960-894X(96)00186-2
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50287046
PNG
(8-Chloro-5-(3-isothiocyanato-phenyl)-3-methyl-2,3,...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2C(C1)c1cccc(c1)N=C=S
Show InChI InChI=1S/C18H17ClN2OS/c1-21-6-5-13-8-17(19)18(22)9-15(13)16(10-21)12-3-2-4-14(7-12)20-11-23/h2-4,7-9,16,22H,5-6,10H2,1H3
UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
Article
n/an/a 2.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against dopamine Dopamine receptor D1 using 1 nM [3H]-SCH-23,390 as the radioligand.


Bioorg Med Chem Lett 6: 1139-1144 (1996)


Article DOI: 10.1016/0960-894X(96)00186-2
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50287045
PNG
(CHEMBL14680 | N-CBM-TAMO)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)CSSCC(=O)N[C@]12CCC(=O)[C@@H]3Oc4c5c(C[C@H]1N(CC1CCC1)CC[C@@]235)ccc4O
Show InChI InChI=1S/C46H54N4O8S2/c51-29-9-7-27-19-33-45(13-11-31(53)41-43(45,37(27)39(29)57-41)15-17-49(33)21-25-3-1-4-25)47-35(55)23-59-60-24-36(56)48-46-14-12-32(54)42-44(46)16-18-50(22-26-5-2-6-26)34(46)20-28-8-10-30(52)40(58-42)38(28)44/h7-10,25-26,33-34,41-42,51-52H,1-6,11-24H2,(H,47,55)(H,48,56)/t33-,34-,41+,42+,43+,44+,45-,46-/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for binding activity against Opioid receptor kappa 1 in bovine striatal membranes using 1 nM [3H]U69,593 as the radioligand.


Bioorg Med Chem Lett 6: 1139-1144 (1996)


Article DOI: 10.1016/0960-894X(96)00186-2
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50287045
PNG
(CHEMBL14680 | N-CBM-TAMO)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)CSSCC(=O)N[C@]12CCC(=O)[C@@H]3Oc4c5c(C[C@H]1N(CC1CCC1)CC[C@@]235)ccc4O
Show InChI InChI=1S/C46H54N4O8S2/c51-29-9-7-27-19-33-45(13-11-31(53)41-43(45,37(27)39(29)57-41)15-17-49(33)21-25-3-1-4-25)47-35(55)23-59-60-24-36(56)48-46-14-12-32(54)42-44(46)16-18-50(22-26-5-2-6-26)34(46)20-28-8-10-30(52)40(58-42)38(28)44/h7-10,25-26,33-34,41-42,51-52H,1-6,11-24H2,(H,47,55)(H,48,56)/t33-,34-,41+,42+,43+,44+,45-,46-/m1/s1
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Article
n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for binding activity against Opioid receptor delta 1 in bovine striatal membranes using 0.2 nM [3H]-p-CI-DPDPE as the radioligand...


Bioorg Med Chem Lett 6: 1139-1144 (1996)


Article DOI: 10.1016/0960-894X(96)00186-2
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50287046
PNG
(8-Chloro-5-(3-isothiocyanato-phenyl)-3-methyl-2,3,...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2C(C1)c1cccc(c1)N=C=S
Show InChI InChI=1S/C18H17ClN2OS/c1-21-6-5-13-8-17(19)18(22)9-15(13)16(10-21)12-3-2-4-14(7-12)20-11-23/h2-4,7-9,16,22H,5-6,10H2,1H3
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PC cid
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UniChem
Article
n/an/a 978n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against Dopamine receptor D2 using 10 nM [3H]-N-methyl-spiperone as the radioligand.


Bioorg Med Chem Lett 6: 1139-1144 (1996)


Article DOI: 10.1016/0960-894X(96)00186-2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%