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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Opioid receptors; mu/kappa/delta' and Ligand = 'BDBM50090755'   
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50090755
PNG
(CHEMBL3581743 | US9259422, 22, R = 4-FPh- BU10120 ...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccc(F)cc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;.84,-8.35,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1/C31H34FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-12,18,23,26-27,34-35H,3-4,13-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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US Patent
0.0500 -58.8n/an/an/an/an/a7.425



The University of Bath

US Patent


Assay Description
As Alt et al., 2002. Membranes (20 ug) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence ...


US Patent US9259422 (2016)


BindingDB Entry DOI: 10.7270/Q2DJ5DG0
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50090755
PNG
(CHEMBL3581743 | US9259422, 22, R = 4-FPh- BU10120 ...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccc(F)cc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;.84,-8.35,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1/C31H34FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-12,18,23,26-27,34-35H,3-4,13-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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Article
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0.0500n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
BindingDB Entry DOI: 10.7270/Q2ST7RKD
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50090755
PNG
(CHEMBL3581743 | US9259422, 22, R = 4-FPh- BU10120 ...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccc(F)cc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;.84,-8.35,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1/C31H34FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-12,18,23,26-27,34-35H,3-4,13-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
PDB

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UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
US Patent
0.0500n/an/an/an/an/an/a7.4n/a



The University of Bath

US Patent


Assay Description
As Alt et al., 2002. Membranes (20 μg) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presen...


US Patent US9480684 (2016)


BindingDB Entry DOI: 10.7270/Q29885ZT
More data for this
Ligand-Target Pair