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BDBM50090694 CHEMBL3581740::US9259422, 22, R = Ph-BU128::US9480684, 22, R = Ph- BU128

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccccc4)[C@]2(OC)C=C1)ccc3O

InChI Key: InChIKey=NZCUONOJSJVNOY-XKUCWOANNA-N

Data: 12 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50090694   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.0800n/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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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US Patent
0.0800 -13.8n/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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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US Patent
0.0800 -13.8n/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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.0800n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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US Patent
0.0800n/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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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US Patent
0.0800n/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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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US Patent
0.480 -12.7n/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 & delta


(Rattus norvegicus (rat))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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US Patent
0.480n/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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.480n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 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
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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US Patent
97 -9.56n/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
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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97n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 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
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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US Patent
97n/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
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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n/an/an/an/a 416n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding


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