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Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'redburn' and Initial = 'j'   
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50001683
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane


J Nat Prod 73: 988-91 (2010)


Article DOI: 10.1021/np100009j
BindingDB Entry DOI: 10.7270/Q2FF3SHH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cell membrane


J Nat Prod 73: 988-91 (2010)


Article DOI: 10.1021/np100009j
BindingDB Entry DOI: 10.7270/Q2FF3SHH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50381677
PNG
(CHEMBL1256748 | U-69593)
Show SMILES CN([C@H]1C[C@@]2(CCCO2)CC[C@@H]1N1CCCC1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)20-17-22(11-7-15-26-22)12-10-19(20)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from kappa opioid receptor expressed in HEK293 cell membrane


J Nat Prod 73: 988-91 (2010)


Article DOI: 10.1021/np100009j
BindingDB Entry DOI: 10.7270/Q2FF3SHH
More data for this
Ligand-Target Pair
Aspartate-semialdehyde dehydrogenase


(Helicobacter pylori)
BDBM50269414
PNG
(CHEMBL457665 | CYSTEINE-S-SULFONIC ACID | S-sulpho...)
Show SMILES N[C@@H](CSS(O)(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori His-tagged ASD assessed as inhibition of phosphorylation of aspartate semialdehyde


J Nat Prod 68: 804-6 (2005)


Article DOI: 10.1021/np049595s
BindingDB Entry DOI: 10.7270/Q2TB17S3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50316549
PNG
(CHEMBL1097805 | longanine)
Show SMILES CO[C@H]1[C@@H](O)C[C@]23CCN(C)[C@@]22C[C@H](O[C@]12O)c1ccc(OC)c(O)c31 |r|
Show InChI InChI=1S/C19H25NO6/c1-20-7-6-17-8-11(21)16(25-3)19(23)18(17,20)9-13(26-19)10-4-5-12(24-2)15(22)14(10)17/h4-5,11,13,16,21-23H,6-9H2,1-3H3/t11-,13-,16-,17-,18-,19+/m0/s1
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n/an/a 700n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane


J Nat Prod 73: 988-91 (2010)


Article DOI: 10.1021/np100009j
BindingDB Entry DOI: 10.7270/Q2FF3SHH
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50316551
PNG
(CHEMBL1096481 | N-methylstephuline)
Show SMILES CO[C@H]1[C@@H](O)C[C@]23CCN(C)[C@@]22C[C@H](O[C@]12OC)c1ccc(OC)c(O)c31 |r|
Show InChI InChI=1S/C20H27NO6/c1-21-8-7-18-9-12(22)17(25-3)20(26-4)19(18,21)10-14(27-20)11-5-6-13(24-2)16(23)15(11)18/h5-6,12,14,17,22-23H,7-10H2,1-4H3/t12-,14-,17-,18-,19-,20+/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane


J Nat Prod 73: 988-91 (2010)


Article DOI: 10.1021/np100009j
BindingDB Entry DOI: 10.7270/Q2FF3SHH
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50316546
PNG
(CHEMBL1097077 | N-methylstephisoferulin)
Show SMILES COc1ccc2[C@@H]3C[C@]45N(C)CC[C@]4(C[C@H](OC(=O)\C=C\c4ccccc4)[C@H](O)[C@@]5(OC)O3)c2c1O |r|
Show InChI InChI=1S/C28H31NO7/c1-29-14-13-26-15-21(35-22(30)12-9-17-7-5-4-6-8-17)25(32)28(34-3)27(26,29)16-20(36-28)18-10-11-19(33-2)24(31)23(18)26/h4-12,20-21,25,31-32H,13-16H2,1-3H3/b12-9+/t20-,21-,25-,26-,27-,28+/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane


J Nat Prod 73: 988-91 (2010)


Article DOI: 10.1021/np100009j
BindingDB Entry DOI: 10.7270/Q2FF3SHH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50269198
PNG
(9alpha,11alpha-epoxycholest-7-ene-3beta,5alpha,6al...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](OC(C)=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@]33O[C@@H]3C[C@]12C |r,t:12|
Show InChI InChI=1S/C29H46O5/c1-17(2)8-7-9-18(3)21-10-11-22-23-14-24(33-19(4)30)28(32)15-20(31)12-13-27(28,6)29(23)25(34-29)16-26(21,22)5/h14,17-18,20-22,24-25,31-32H,7-13,15-16H2,1-6H3/t18-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human recombinant IL8 type A receptor


J Nat Prod 63: 694-7 (2000)


BindingDB Entry DOI: 10.7270/Q2T72H64
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50316547
PNG
(6-cinnamoylhernandine | CHEMBL1097804)
Show SMILES CO[C@H]1[C@H](C[C@]23CC(=O)N(C)[C@@]22C[C@H](O[C@]12OC)c1ccc(OC)c(O)c31)OC(=O)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C29H31NO8/c1-30-22(31)16-27-14-21(37-23(32)13-10-17-8-6-5-7-9-17)26(35-3)29(36-4)28(27,30)15-20(38-29)18-11-12-19(34-2)25(33)24(18)27/h5-13,20-21,26,33H,14-16H2,1-4H3/b13-10+/t20-,21-,26-,27+,28-,29+/m0/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane


J Nat Prod 73: 988-91 (2010)


Article DOI: 10.1021/np100009j
BindingDB Entry DOI: 10.7270/Q2FF3SHH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50269197
PNG
(CHEMBL451438 | cholest-8-ene-3beta,5alpha,6alpha,7...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C([C@H](O)C[C@]12C)[C@@]1(C)CC[C@@H](C[C@]1(O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)OC(C)=O |r,c:12|
Show InChI InChI=1S/C33H52O8/c1-18(2)10-9-11-19(3)24-12-13-25-27-28(26(37)17-31(24,25)7)32(8)15-14-23(39-20(4)34)16-33(32,38)30(41-22(6)36)29(27)40-21(5)35/h18-19,23-26,29-30,37-38H,9-17H2,1-8H3/t19-,23+,24-,25+,26-,29+,30+,31-,32-,33+/m1/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human recombinant IL8 type A receptor


J Nat Prod 63: 694-7 (2000)


BindingDB Entry DOI: 10.7270/Q2T72H64
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50316552
PNG
(CHEMBL1096482 | prostephabyssine)
Show SMILES COC1=CC[C@]23CCN(C)[C@@]22C[C@H](O[C@@]12O)c1ccc(OC)c(O)c31 |r,t:2|
Show InChI InChI=1S/C19H23NO5/c1-20-9-8-17-7-6-14(24-3)19(22)18(17,20)10-13(25-19)11-4-5-12(23-2)16(21)15(11)17/h4-6,13,21-22H,7-10H2,1-3H3/t13-,17+,18-,19-/m0/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane


J Nat Prod 73: 988-91 (2010)


Article DOI: 10.1021/np100009j
BindingDB Entry DOI: 10.7270/Q2FF3SHH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50377943
PNG
(LATIFOLIAN B)
Show SMILES COc1cc2c(C[C@@H]3c4cc(O)c(O)cc4C[C@H]4c5cc(O)c(O)cc5CC[N@@+]234)cc1O |r|
Show InChI InChI=1S/C25H23NO6/c1-32-25-11-17-14(8-24(25)31)5-19-16-10-23(30)21(28)7-13(16)4-18-15-9-22(29)20(27)6-12(15)2-3-26(17,18)19/h6-11,18-19H,2-5H2,1H3,(H4-,27,28,29,30,31)/p+1/t18-,19+,26-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of JNK3-induced transfer of [gamma33P]ATP to biotinylated ATF2 by scintillation proximity assay


J Nat Prod 68: 1080-2 (2005)


Article DOI: 10.1021/np049616i
BindingDB Entry DOI: 10.7270/Q21V5FV1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50316545
PNG
(6-cinnamoyl-N-methylstephasunoline | CHEMBL1098354)
Show SMILES CO[C@H]1[C@H](C[C@]23CCN(C)[C@@]22C[C@H](O[C@]12OC)c1ccc(OC)c(O)c31)OC(=O)\C=C\c1ccc(OC)c(O)c1 |r|
Show InChI InChI=1S/C30H35NO9/c1-31-13-12-28-15-23(39-24(33)11-7-17-6-9-20(35-2)19(32)14-17)27(37-4)30(38-5)29(28,31)16-22(40-30)18-8-10-21(36-3)26(34)25(18)28/h6-11,14,22-23,27,32,34H,12-13,15-16H2,1-5H3/b11-7+/t22-,23-,27-,28-,29-,30+/m0/s1
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n/an/a 1.13E+4n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane


J Nat Prod 73: 988-91 (2010)


Article DOI: 10.1021/np100009j
BindingDB Entry DOI: 10.7270/Q2FF3SHH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50377942
PNG
(LATIFOLIAN A)
Show SMILES Oc1cc2C[C@@H]3c4cc(O)c(O)cc4C[C@H]4c5cc(O)c(O)cc5CC[N@@+]34c2cc1O |r|
Show InChI InChI=1S/C24H21NO6/c26-19-5-11-1-2-25-16-10-24(31)21(28)7-13(16)4-18(25)15-9-23(30)20(27)6-12(15)3-17(25)14(11)8-22(19)29/h5-10,17-18H,1-4H2,(H5-,26,27,28,29,30,31)/p+1/t17-,18+,25-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of JNK3-induced transfer of [gamma33P]ATP to biotinylated ATF2 by scintillation proximity assay


J Nat Prod 68: 1080-2 (2005)


Article DOI: 10.1021/np049616i
BindingDB Entry DOI: 10.7270/Q21V5FV1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50316550
PNG
(CHEMBL1097185 | aknadilactam)
Show SMILES COC1=C(OC)[C@]23CCc4ccc(OC)c(O)c4[C@]2(CC(=O)N3C)CC1=O |r,c:2|
Show InChI InChI=1S/C20H23NO6/c1-21-14(23)10-19-9-12(22)17(26-3)18(27-4)20(19,21)8-7-11-5-6-13(25-2)16(24)15(11)19/h5-6,24H,7-10H2,1-4H3/t19-,20-/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane


J Nat Prod 73: 988-91 (2010)


Article DOI: 10.1021/np100009j
BindingDB Entry DOI: 10.7270/Q2FF3SHH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50269196
PNG
(CHEMBL501985 | cholest-8-ene-3beta,5alpha,6alpha,7...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1(O)[C@@H](OC(C)=O)[C@H]3OC(C)=O |r,c:12|
Show InChI InChI=1S/C31H50O7/c1-17(2)9-8-10-18(3)22-11-12-23-25-26(24(35)16-29(22,23)6)30(7)14-13-21(34)15-31(30,36)28(38-20(5)33)27(25)37-19(4)32/h17-18,21-24,27-28,34-36H,8-16H2,1-7H3/t18-,21+,22-,23+,24-,27+,28+,29-,30-,31+/m1/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human recombinant IL8 type A receptor


J Nat Prod 63: 694-7 (2000)


BindingDB Entry DOI: 10.7270/Q2T72H64
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50260779
PNG
(CHEMBL524026 | sinococuline)
Show SMILES COC1=C2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3)C[C@H](O)[C@@H]1O |r,c:2|
Show InChI InChI=1S/C18H23NO5/c1-23-12-4-3-9-7-10-14-17(24-2)15(21)11(20)8-18(14,5-6-19-10)13(9)16(12)22/h3-4,10-11,15,19-22H,5-8H2,1-2H3/t10-,11-,15-,18-/m0/s1
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n/an/a 3.70E+4n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane


J Nat Prod 73: 988-91 (2010)


Article DOI: 10.1021/np100009j
BindingDB Entry DOI: 10.7270/Q2FF3SHH
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50316548
PNG
(CHEMBL1098359 | aknadinine)
Show SMILES COC1=C(OC)[C@]23CCc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O |r,c:2|
Show InChI InChI=1S/C20H25NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,23H,7-11H2,1-4H3/t19-,20+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.60E+4n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane


J Nat Prod 73: 988-91 (2010)


Article DOI: 10.1021/np100009j
BindingDB Entry DOI: 10.7270/Q2FF3SHH
More data for this
Ligand-Target Pair
Aspartate-semialdehyde dehydrogenase


(Helicobacter pylori)
BDBM50377941
PNG
(PETROSAMINE B)
Show SMILES Cn1ccc2c(c1)c(=[OH+])c1c3c(C(=O)C[N+]1(C)C)c1cc(Br)ccc1nc23
Show InChI InChI=1S/C21H17BrN3O2/c1-24-7-6-12-14(9-24)21(27)20-18-17(16(26)10-25(20,2)3)13-8-11(22)4-5-15(13)23-19(12)18/h4-9H,10H2,1-3H3/q+1/p+1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.06E+5n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori His-tagged ASD assessed as inhibition of phosphorylation of aspartate semialdehyde


J Nat Prod 68: 804-6 (2005)


Article DOI: 10.1021/np049595s
BindingDB Entry DOI: 10.7270/Q2TB17S3
More data for this
Ligand-Target Pair