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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50016638   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50325534
PNG
(CHEMBL267495 | nalfurafine)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
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0.0190n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50596292
PNG
(CHEMBL5185211)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])C(CC[C@H]1N(C)C(=O)\C=C\c1ccoc1)[C@]24CCN5CC1CC1)ccc3O |r,THB:28:27:9:4.5.6|
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0.0272n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50596293
PNG
(CHEMBL5188658)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14C5=CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)ccc3O |r,t:21,THB:10:9:17:4.5.6|
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0.0356n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50596292
PNG
(CHEMBL5185211)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])C(CC[C@H]1N(C)C(=O)\C=C\c1ccoc1)[C@]24CCN5CC1CC1)ccc3O |r,THB:28:27:9:4.5.6|
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0.158n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50325534
PNG
(CHEMBL267495 | nalfurafine)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
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0.700n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50596293
PNG
(CHEMBL5188658)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14C5=CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)ccc3O |r,t:21,THB:10:9:17:4.5.6|
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3.60n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50596292
PNG
(CHEMBL5185211)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])C(CC[C@H]1N(C)C(=O)\C=C\c1ccoc1)[C@]24CCN5CC1CC1)ccc3O |r,THB:28:27:9:4.5.6|
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9.80n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50596291
PNG
(CHEMBL5188128)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14C5=CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)ccc3OC |r,t:21,THB:10:9:5.6.4:17|
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19n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50596293
PNG
(CHEMBL5188658)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14C5=CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)ccc3O |r,t:21,THB:10:9:17:4.5.6|
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26n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50596290
PNG
(CHEMBL5191293)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])C(CC[C@H]1N(C)C(=O)\C=C\c1ccoc1)[C@]24CCN5CC1CC1)ccc3OC |r,THB:28:27:9:4.5.6|
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29n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50596293
PNG
(CHEMBL5188658)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14C5=CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)ccc3O |r,t:21,THB:10:9:17:4.5.6|
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31n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50325534
PNG
(CHEMBL267495 | nalfurafine)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
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37n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50596292
PNG
(CHEMBL5185211)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])C(CC[C@H]1N(C)C(=O)\C=C\c1ccoc1)[C@]24CCN5CC1CC1)ccc3O |r,THB:28:27:9:4.5.6|
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218n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50596296
PNG
(CHEMBL5181937)
Show SMILES [H][C@@]12Cc3ccc(O)c4O[C@@]5([H])[C@@H](CCC1[C@@]5(CN2CC1CC1)c34)N(C)C(=O)\C=C\c1ccoc1 |r,THB:19:18:15:2.3.23|
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283n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50596297
PNG
(CHEMBL5186673)
Show SMILES [H][C@@]12Cc3ccc(O)c4O[C@@]5([H])[C@@H](CC=C1[C@@]5(CN2CC1CC1)c34)N(C)C(=O)\C=C\c1ccoc1 |r,t:14,THB:19:18:15:2.3.23|
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1.41E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50596298
PNG
(CHEMBL5204400)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)C[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)ccc3O |r,TLB:10:9:16:6.5.4|
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>5.00E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50596298
PNG
(CHEMBL5204400)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)C[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)ccc3O |r,TLB:10:9:16:6.5.4|
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>5.00E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50596298
PNG
(CHEMBL5204400)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)C[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)ccc3O |r,TLB:10:9:16:6.5.4|
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>5.00E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50596297
PNG
(CHEMBL5186673)
Show SMILES [H][C@@]12Cc3ccc(O)c4O[C@@]5([H])[C@@H](CC=C1[C@@]5(CN2CC1CC1)c34)N(C)C(=O)\C=C\c1ccoc1 |r,t:14,THB:19:18:15:2.3.23|
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>1.00E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50596297
PNG
(CHEMBL5186673)
Show SMILES [H][C@@]12Cc3ccc(O)c4O[C@@]5([H])[C@@H](CC=C1[C@@]5(CN2CC1CC1)c34)N(C)C(=O)\C=C\c1ccoc1 |r,t:14,THB:19:18:15:2.3.23|
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>1.00E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50596296
PNG
(CHEMBL5181937)
Show SMILES [H][C@@]12Cc3ccc(O)c4O[C@@]5([H])[C@@H](CCC1[C@@]5(CN2CC1CC1)c34)N(C)C(=O)\C=C\c1ccoc1 |r,THB:19:18:15:2.3.23|
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>1.00E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50596296
PNG
(CHEMBL5181937)
Show SMILES [H][C@@]12Cc3ccc(O)c4O[C@@]5([H])[C@@H](CCC1[C@@]5(CN2CC1CC1)c34)N(C)C(=O)\C=C\c1ccoc1 |r,THB:19:18:15:2.3.23|
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>1.00E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50596295
PNG
(CHEMBL5209224)
Show SMILES [H][C@@]12Cc3ccc(OC)c4O[C@@]5([H])[C@@H](CC=C1[C@@]5(CN2CC1CC1)c34)N(C)C(=O)\C=C\c1ccoc1 |r,t:15,THB:20:19:16:2.3.24|
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50596294
PNG
(CHEMBL5199575)
Show SMILES [H][C@@]12Cc3ccc(OC)c4O[C@@]5([H])[C@@H](CCC1[C@@]5(CN2CC1CC1)c34)N(C)C(=O)\C=C\c1ccoc1 |r,THB:20:19:16:2.3.24|
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50596296
PNG
(CHEMBL5181937)
Show SMILES [H][C@@]12Cc3ccc(O)c4O[C@@]5([H])[C@@H](CCC1[C@@]5(CN2CC1CC1)c34)N(C)C(=O)\C=C\c1ccoc1 |r,THB:19:18:15:2.3.23|
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50596297
PNG
(CHEMBL5186673)
Show SMILES [H][C@@]12Cc3ccc(O)c4O[C@@]5([H])[C@@H](CC=C1[C@@]5(CN2CC1CC1)c34)N(C)C(=O)\C=C\c1ccoc1 |r,t:14,THB:19:18:15:2.3.23|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128527
BindingDB Entry DOI: 10.7270/Q2HT2TDM
More data for this
Ligand-Target Pair