new BindingDB logo
myBDB logout

BDBM50027230 CHEMBL2113666

SMILES: [H][C@@]12Oc3cccc4C[C@@]5([H])N(C)CC[C@@]1(c34)[C@]5(CCC2=O)NC(=O)\C=C\c1ccccc1Cl

InChI Key: InChIKey=IMIGYXVXIBPZFP-GIJQXQNDNA-N

Data: 6 KI  3 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 9 hits for monomerid = 50027230   
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50027230
PNG
(CHEMBL2113666)
Show SMILES [H][C@@]12Oc3cccc4C[C@@]5([H])N(C)CC[C@@]1(c34)[C@]5(CCC2=O)NC(=O)\C=C\c1ccccc1Cl |r,THB:12:11:17:8.7.16|
Show InChI InChI=1/C26H25ClN2O3/c1-29-14-13-25-23-17-6-4-8-20(23)32-24(25)19(30)11-12-26(25,21(29)15-17)28-22(31)10-9-16-5-2-3-7-18(16)27/h2-10,21,24H,11-15H2,1H3,(H,28,31)/b10-9+/t21-,24+,25+,26-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0800n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human cloned delta opioid receptor


J Med Chem 50: 5176-82 (2007)


Article DOI: 10.1021/jm070255o
BindingDB Entry DOI: 10.7270/Q2RR202P
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50027230
PNG
(CHEMBL2113666)
Show SMILES [H][C@@]12Oc3cccc4C[C@@]5([H])N(C)CC[C@@]1(c34)[C@]5(CCC2=O)NC(=O)\C=C\c1ccccc1Cl |r,THB:12:11:17:8.7.16|
Show InChI InChI=1/C26H25ClN2O3/c1-29-14-13-25-23-17-6-4-8-20(23)32-24(25)19(30)11-12-26(25,21(29)15-17)28-22(31)10-9-16-5-2-3-7-18(16)27/h2-10,21,24H,11-15H2,1H3,(H,28,31)/b10-9+/t21-,24+,25+,26-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0800n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant DOR expressed in CHO cells


J Med Chem 49: 5333-8 (2006)


Article DOI: 10.1021/jm0604777
BindingDB Entry DOI: 10.7270/Q2WH2QSM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50027230
PNG
(CHEMBL2113666)
Show SMILES [H][C@@]12Oc3cccc4C[C@@]5([H])N(C)CC[C@@]1(c34)[C@]5(CCC2=O)NC(=O)\C=C\c1ccccc1Cl |r,THB:12:11:17:8.7.16|
Show InChI InChI=1/C26H25ClN2O3/c1-29-14-13-25-23-17-6-4-8-20(23)32-24(25)19(30)11-12-26(25,21(29)15-17)28-22(31)10-9-16-5-2-3-7-18(16)27/h2-10,21,24H,11-15H2,1H3,(H,28,31)/b10-9+/t21-,24+,25+,26-/s2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.150n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human cloned mu opioid receptor


J Med Chem 50: 5176-82 (2007)


Article DOI: 10.1021/jm070255o
BindingDB Entry DOI: 10.7270/Q2RR202P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50027230
PNG
(CHEMBL2113666)
Show SMILES [H][C@@]12Oc3cccc4C[C@@]5([H])N(C)CC[C@@]1(c34)[C@]5(CCC2=O)NC(=O)\C=C\c1ccccc1Cl |r,THB:12:11:17:8.7.16|
Show InChI InChI=1/C26H25ClN2O3/c1-29-14-13-25-23-17-6-4-8-20(23)32-24(25)19(30)11-12-26(25,21(29)15-17)28-22(31)10-9-16-5-2-3-7-18(16)27/h2-10,21,24H,11-15H2,1H3,(H,28,31)/b10-9+/t21-,24+,25+,26-/s2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.150n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cells


J Med Chem 49: 5333-8 (2006)


Article DOI: 10.1021/jm0604777
BindingDB Entry DOI: 10.7270/Q2WH2QSM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027230
PNG
(CHEMBL2113666)
Show SMILES [H][C@@]12Oc3cccc4C[C@@]5([H])N(C)CC[C@@]1(c34)[C@]5(CCC2=O)NC(=O)\C=C\c1ccccc1Cl |r,THB:12:11:17:8.7.16|
Show InChI InChI=1/C26H25ClN2O3/c1-29-14-13-25-23-17-6-4-8-20(23)32-24(25)19(30)11-12-26(25,21(29)15-17)28-22(31)10-9-16-5-2-3-7-18(16)27/h2-10,21,24H,11-15H2,1H3,(H,28,31)/b10-9+/t21-,24+,25+,26-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.540n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells


J Med Chem 49: 5333-8 (2006)


Article DOI: 10.1021/jm0604777
BindingDB Entry DOI: 10.7270/Q2WH2QSM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027230
PNG
(CHEMBL2113666)
Show SMILES [H][C@@]12Oc3cccc4C[C@@]5([H])N(C)CC[C@@]1(c34)[C@]5(CCC2=O)NC(=O)\C=C\c1ccccc1Cl |r,THB:12:11:17:8.7.16|
Show InChI InChI=1/C26H25ClN2O3/c1-29-14-13-25-23-17-6-4-8-20(23)32-24(25)19(30)11-12-26(25,21(29)15-17)28-22(31)10-9-16-5-2-3-7-18(16)27/h2-10,21,24H,11-15H2,1H3,(H,28,31)/b10-9+/t21-,24+,25+,26-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.540n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from human cloned kappa opioid receptor


J Med Chem 50: 5176-82 (2007)


Article DOI: 10.1021/jm070255o
BindingDB Entry DOI: 10.7270/Q2RR202P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50027230
PNG
(CHEMBL2113666)
Show SMILES [H][C@@]12Oc3cccc4C[C@@]5([H])N(C)CC[C@@]1(c34)[C@]5(CCC2=O)NC(=O)\C=C\c1ccccc1Cl |r,THB:12:11:17:8.7.16|
Show InChI InChI=1/C26H25ClN2O3/c1-29-14-13-25-23-17-6-4-8-20(23)32-24(25)19(30)11-12-26(25,21(29)15-17)28-22(31)10-9-16-5-2-3-7-18(16)27/h2-10,21,24H,11-15H2,1H3,(H,28,31)/b10-9+/t21-,24+,25+,26-/s2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.0400n/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Stimulation of [35S]GTPgammaS binding to human recombinant MOR


J Med Chem 49: 5333-8 (2006)


Article DOI: 10.1021/jm0604777
BindingDB Entry DOI: 10.7270/Q2WH2QSM
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50027230
PNG
(CHEMBL2113666)
Show SMILES [H][C@@]12Oc3cccc4C[C@@]5([H])N(C)CC[C@@]1(c34)[C@]5(CCC2=O)NC(=O)\C=C\c1ccccc1Cl |r,THB:12:11:17:8.7.16|
Show InChI InChI=1/C26H25ClN2O3/c1-29-14-13-25-23-17-6-4-8-20(23)32-24(25)19(30)11-12-26(25,21(29)15-17)28-22(31)10-9-16-5-2-3-7-18(16)27/h2-10,21,24H,11-15H2,1H3,(H,28,31)/b10-9+/t21-,24+,25+,26-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.100n/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Stimulation of [35S]GTP-gamma-S binding to human recombinant DOR


J Med Chem 49: 5333-8 (2006)


Article DOI: 10.1021/jm0604777
BindingDB Entry DOI: 10.7270/Q2WH2QSM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027230
PNG
(CHEMBL2113666)
Show SMILES [H][C@@]12Oc3cccc4C[C@@]5([H])N(C)CC[C@@]1(c34)[C@]5(CCC2=O)NC(=O)\C=C\c1ccccc1Cl |r,THB:12:11:17:8.7.16|
Show InChI InChI=1/C26H25ClN2O3/c1-29-14-13-25-23-17-6-4-8-20(23)32-24(25)19(30)11-12-26(25,21(29)15-17)28-22(31)10-9-16-5-2-3-7-18(16)27/h2-10,21,24H,11-15H2,1H3,(H,28,31)/b10-9+/t21-,24+,25+,26-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.100n/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Stimulation of [35S]GTP-gamma-S binding to human recombinant KOR


J Med Chem 49: 5333-8 (2006)


Article DOI: 10.1021/jm0604777
BindingDB Entry DOI: 10.7270/Q2WH2QSM
More data for this
Ligand-Target Pair