BindingDB logo
myBDB logout

BDBM50027100 CHEMBL2113378

SMILES: [H][C@@]12Oc3c4c(CC5N(C)CC[C@@]14[C@]5(Cc1c2[nH]c2ccccc12)NCCCc1ccccc1)ccc3O

InChI Key: InChIKey=YTWJWDDYBVMLGJ-ZCPWPLGKSA-N

Data: 3 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 6 hits for monomerid = 50027100   
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))
BDBM50027100
PNG
(CHEMBL2113378)
Show SMILES [H][C@@]12Oc3c4c(CC5N(C)CC[C@@]14[C@]5(Cc1c2[nH]c2ccccc12)NCCCc1ccccc1)ccc3O |THB:9:8:13:4.5.6|
Show InChI InChI=1S/C32H33N3O2/c1-35-17-15-31-27-21-13-14-25(36)29(27)37-30(31)28-23(22-11-5-6-12-24(22)34-28)19-32(31,26(35)18-21)33-16-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-14,26,30,33-34,36H,7,10,15-19H2,1H3/t26?,30-,31-,32+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
2n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on CHO cell membranes.


J Med Chem 46: 1563-6 (2003)


Article DOI: 10.1021/jm021073r
BindingDB Entry DOI: 10.7270/Q27945F9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027100
PNG
(CHEMBL2113378)
Show SMILES [H][C@@]12Oc3c4c(CC5N(C)CC[C@@]14[C@]5(Cc1c2[nH]c2ccccc12)NCCCc1ccccc1)ccc3O |THB:9:8:13:4.5.6|
Show InChI InChI=1S/C32H33N3O2/c1-35-17-15-31-27-21-13-14-25(36)29(27)37-30(31)28-23(22-11-5-6-12-24(22)34-28)19-32(31,26(35)18-21)33-16-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-14,26,30,33-34,36H,7,10,15-19H2,1H3/t26?,30-,31-,32+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
7.80n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CHO cell membranes.


J Med Chem 46: 1563-6 (2003)


Article DOI: 10.1021/jm021073r
BindingDB Entry DOI: 10.7270/Q27945F9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50027100
PNG
(CHEMBL2113378)
Show SMILES [H][C@@]12Oc3c4c(CC5N(C)CC[C@@]14[C@]5(Cc1c2[nH]c2ccccc12)NCCCc1ccccc1)ccc3O |THB:9:8:13:4.5.6|
Show InChI InChI=1S/C32H33N3O2/c1-35-17-15-31-27-21-13-14-25(36)29(27)37-30(31)28-23(22-11-5-6-12-24(22)34-28)19-32(31,26(35)18-21)33-16-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-14,26,30,33-34,36H,7,10,15-19H2,1H3/t26?,30-,31-,32+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
10n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cell membranes.


J Med Chem 46: 1563-6 (2003)


Article DOI: 10.1021/jm021073r
BindingDB Entry DOI: 10.7270/Q27945F9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50027100
PNG
(CHEMBL2113378)
Show SMILES [H][C@@]12Oc3c4c(CC5N(C)CC[C@@]14[C@]5(Cc1c2[nH]c2ccccc12)NCCCc1ccccc1)ccc3O |THB:9:8:13:4.5.6|
Show InChI InChI=1S/C32H33N3O2/c1-35-17-15-31-27-21-13-14-25(36)29(27)37-30(31)28-23(22-11-5-6-12-24(22)34-28)19-32(31,26(35)18-21)33-16-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-14,26,30,33-34,36H,7,10,15-19H2,1H3/t26?,30-,31-,32+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 45n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells


J Med Chem 46: 1563-6 (2003)


Article DOI: 10.1021/jm021073r
BindingDB Entry DOI: 10.7270/Q27945F9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027100
PNG
(CHEMBL2113378)
Show SMILES [H][C@@]12Oc3c4c(CC5N(C)CC[C@@]14[C@]5(Cc1c2[nH]c2ccccc12)NCCCc1ccccc1)ccc3O |THB:9:8:13:4.5.6|
Show InChI InChI=1S/C32H33N3O2/c1-35-17-15-31-27-21-13-14-25(36)29(27)37-30(31)28-23(22-11-5-6-12-24(22)34-28)19-32(31,26(35)18-21)33-16-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-14,26,30,33-34,36H,7,10,15-19H2,1H3/t26?,30-,31-,32+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 27n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Stimulation of U-69,593 binding at human recombinant Opioid receptor kappa 1 transfected into CHO cells.


J Med Chem 46: 1563-6 (2003)


Article DOI: 10.1021/jm021073r
BindingDB Entry DOI: 10.7270/Q27945F9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50027100
PNG
(CHEMBL2113378)
Show SMILES [H][C@@]12Oc3c4c(CC5N(C)CC[C@@]14[C@]5(Cc1c2[nH]c2ccccc12)NCCCc1ccccc1)ccc3O |THB:9:8:13:4.5.6|
Show InChI InChI=1S/C32H33N3O2/c1-35-17-15-31-27-21-13-14-25(36)29(27)37-30(31)28-23(22-11-5-6-12-24(22)34-28)19-32(31,26(35)18-21)33-16-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-14,26,30,33-34,36H,7,10,15-19H2,1H3/t26?,30-,31-,32+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 0.870n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor delta 1 transfected into CHO cells.


J Med Chem 46: 1563-6 (2003)


Article DOI: 10.1021/jm021073r
BindingDB Entry DOI: 10.7270/Q27945F9
More data for this
Ligand-Target Pair