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BDBM50040484 14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-triene-10,17-diol

SMILES: Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1

InChI Key: InChIKey=SFLCXMVISVDENK-PAFJEHAHSA-N

Data: 8 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50040484   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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4.5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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7.80n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair