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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50169775'   
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))
BDBM50169775
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-hydroxy-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,20-,21-/m0/s1
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43n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
BindingDB Entry DOI: 10.7270/Q2MS3THX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169775
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-hydroxy-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,20-,21-/m0/s1
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Article
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43n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
BindingDB Entry DOI: 10.7270/Q2MS3THX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169775
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-hydroxy-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,20-,21-/m0/s1
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Article
PubMed
43n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
BindingDB Entry DOI: 10.7270/Q2MS3THX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169775
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-hydroxy-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,20-,21-/m0/s1
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Article
PubMed
n/an/an/an/a 193n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Activation of human k-opioid receptor as increased [35S]GTPcS binding


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
BindingDB Entry DOI: 10.7270/Q2MS3THX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169775
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-hydroxy-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,20-,21-/m0/s1
PDB

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Article
PubMed
n/an/an/an/a 193n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Activation of human k-opioid receptor as increased [35S]GTPcS binding


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
BindingDB Entry DOI: 10.7270/Q2MS3THX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169775
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-hydroxy-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,20-,21-/m0/s1
PDB

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 193n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Activation of human k-opioid receptor as increased [35S]GTPcS binding


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
BindingDB Entry DOI: 10.7270/Q2MS3THX
More data for this
Ligand-Target Pair