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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM82425'   
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))
BDBM82425
PNG
(CAS_61677 | ETORPHINE - HCI | NSC_61677)
Show SMILES CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c5c(CC2N(C)CCC315)ccc4O |c:9,TLB:16:17:8:24.23.21,7:8:24.23.21:19.18.17,9:8:24.23.21:19.18.17,THB:22:21:8:19.18.17,(7.51,1.44,;6.12,.92,;4.97,1.86,;3.58,1.33,;3.06,2.72,;4.11,-.06,;2.19,.81,;1.92,-.83,;.53,-1.78,;.54,-.47,;1.16,.67,;.87,1.89,;.87,3.38,;-.41,4.13,;-.43,.85,;-1.52,1.9,;-2.75,1.03,;-2.22,-.44,;-3.43,-1.4,;-2.64,-2.71,;-1.09,-2.63,;-1.24,-4.18,;-2.27,-5.25,;.23,-3.98,;-.13,-2.47,;-.69,-.85,;-4.92,-.98,;-5.27,.51,;-4.18,1.56,;-4.48,3.02,)|
Show InChI InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3
PDB

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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.130n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by PDSP Ki Database




Mol Pharmacol 45: 330-4 (1994)


Article DOI: 10.1016/j.bioorg.2015.02.008
BindingDB Entry DOI: 10.7270/Q21Z42X1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM82425
PNG
(CAS_61677 | ETORPHINE - HCI | NSC_61677)
Show SMILES CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c5c(CC2N(C)CCC315)ccc4O |c:9,TLB:16:17:8:24.23.21,7:8:24.23.21:19.18.17,9:8:24.23.21:19.18.17,THB:22:21:8:19.18.17,(7.51,1.44,;6.12,.92,;4.97,1.86,;3.58,1.33,;3.06,2.72,;4.11,-.06,;2.19,.81,;1.92,-.83,;.53,-1.78,;.54,-.47,;1.16,.67,;.87,1.89,;.87,3.38,;-.41,4.13,;-.43,.85,;-1.52,1.9,;-2.75,1.03,;-2.22,-.44,;-3.43,-1.4,;-2.64,-2.71,;-1.09,-2.63,;-1.24,-4.18,;-2.27,-5.25,;.23,-3.98,;-.13,-2.47,;-.69,-.85,;-4.92,-.98,;-5.27,.51,;-4.18,1.56,;-4.48,3.02,)|
Show InChI InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.200n/an/an/an/an/an/an/an/a



SRI International

Curated by PDSP Ki Database




NIDA Res Monogr 178: 440-66 (1998)


BindingDB Entry DOI: 10.7270/Q23J3BH2
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM82425
PNG
(CAS_61677 | ETORPHINE - HCI | NSC_61677)
Show SMILES CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c5c(CC2N(C)CCC315)ccc4O |c:9,TLB:16:17:8:24.23.21,7:8:24.23.21:19.18.17,9:8:24.23.21:19.18.17,THB:22:21:8:19.18.17,(7.51,1.44,;6.12,.92,;4.97,1.86,;3.58,1.33,;3.06,2.72,;4.11,-.06,;2.19,.81,;1.92,-.83,;.53,-1.78,;.54,-.47,;1.16,.67,;.87,1.89,;.87,3.38,;-.41,4.13,;-.43,.85,;-1.52,1.9,;-2.75,1.03,;-2.22,-.44,;-3.43,-1.4,;-2.64,-2.71,;-1.09,-2.63,;-1.24,-4.18,;-2.27,-5.25,;.23,-3.98,;-.13,-2.47,;-.69,-.85,;-4.92,-.98,;-5.27,.51,;-4.18,1.56,;-4.48,3.02,)|
Show InChI InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.800n/an/an/an/an/an/an/an/a



SRI International

Curated by PDSP Ki Database




NIDA Res Monogr 178: 440-66 (1998)


BindingDB Entry DOI: 10.7270/Q23J3BH2
More data for this
Ligand-Target Pair