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BDBM50128411 3-desoxy-3-carboxamidonaltrexone::4-cyclopropylmethyl-17-hydroxy-14-oxo-(1S,5R,13R,17S)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide::CHEMBL56695

SMILES: NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O

InChI Key: InChIKey=QAICPHMNUHNDMC-WUHBCXKYSA-N

Data: 15 KI  1 IC50  1 EC50

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 17 hits for monomerid = 50128411   
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))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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0.360n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 19: 203-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.134
BindingDB Entry DOI: 10.7270/Q2RX9D1K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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0.710n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Activity at human cloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 19: 203-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.134
BindingDB Entry DOI: 10.7270/Q2RX9D1K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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0.710n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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0.710n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 expressed in CHO cells using [3H]DAMGO as radioligand


Bioorg Med Chem Lett 15: 2107-10 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.032
BindingDB Entry DOI: 10.7270/Q2C24X63
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined towards opioid receptor mu1 using [3H]-DAMGO as radioligand


Bioorg Med Chem Lett 13: 1911-4 (2003)


BindingDB Entry DOI: 10.7270/Q2FB529V
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 of guinea pig brain membranes using radioligand 0.25 nM [3H]DAMGO


Bioorg Med Chem Lett 11: 1717-21 (2001)


BindingDB Entry DOI: 10.7270/Q2TM7BNK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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11n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 expressed in CHO cells using [3H]U-69593 as radioligand


Bioorg Med Chem Lett 15: 2107-10 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.032
BindingDB Entry DOI: 10.7270/Q2C24X63
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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11n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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22n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593


Bioorg Med Chem Lett 11: 1717-21 (2001)


BindingDB Entry DOI: 10.7270/Q2TM7BNK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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22n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined towards opioid receptor kappa 1 using [3H]U69,593 as radioligand


Bioorg Med Chem Lett 13: 1911-4 (2003)


BindingDB Entry DOI: 10.7270/Q2FB529V
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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110n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor delta 1 of guinea pig brain membranes using radioligand 0.2 nM [3H]Naltrindole


Bioorg Med Chem Lett 11: 1717-21 (2001)


BindingDB Entry DOI: 10.7270/Q2TM7BNK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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110n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined towards Opioid receptor delta 1 using [3H]-Naltrindole as radioligand


Bioorg Med Chem Lett 13: 1911-4 (2003)


BindingDB Entry DOI: 10.7270/Q2FB529V
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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550n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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550n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 203-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.134
BindingDB Entry DOI: 10.7270/Q2RX9D1K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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550n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 expressed in CHO cells using [3H]Naltrindole as radioligand


Bioorg Med Chem Lett 15: 2107-10 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.032
BindingDB Entry DOI: 10.7270/Q2C24X63
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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n/an/a 270n/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Antagonist activity against human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50128411
PNG
(3-desoxy-3-carboxamidonaltrexone | 4-cyclopropylme...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
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n/an/an/an/a 4.90n/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair