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BDBM50430601 CHEMBL2338753

SMILES: CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45

InChI Key: InChIKey=GJCIZLCOLGPOTH-VTRXWXBFSA-N

Data: 2 KI  2 EC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50430601   
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))
BDBM50430601
PNG
(CHEMBL2338753)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:29.28:4.3|
Show InChI InChI=1S/C33H41NO4/c1-30(36,13-12-21-6-4-3-5-7-21)25-19-31-14-15-33(25,37-2)29-32(31)16-17-34(20-22-8-9-22)26(31)18-23-10-11-24(35)28(38-29)27(23)32/h3-7,10-11,22,25-26,29,35-36H,8-9,12-20H2,1-2H3/t25-,26-,29-,30-,31-,32+,33-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
0.0650n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


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


J Med Chem 56: 3207-16 (2013)


Article DOI: 10.1021/jm301543e
BindingDB Entry DOI: 10.7270/Q28G8N2Q
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50430601
PNG
(CHEMBL2338753)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:29.28:4.3|
Show InChI InChI=1S/C33H41NO4/c1-30(36,13-12-21-6-4-3-5-7-21)25-19-31-14-15-33(25,37-2)29-32(31)16-17-34(20-22-8-9-22)26(31)18-23-10-11-24(35)28(38-29)27(23)32/h3-7,10-11,22,25-26,29,35-36H,8-9,12-20H2,1-2H3/t25-,26-,29-,30-,31-,32+,33-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
0.320n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs


J Med Chem 56: 3207-16 (2013)


Article DOI: 10.1021/jm301543e
BindingDB Entry DOI: 10.7270/Q28G8N2Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50430601
PNG
(CHEMBL2338753)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:29.28:4.3|
Show InChI InChI=1S/C33H41NO4/c1-30(36,13-12-21-6-4-3-5-7-21)25-19-31-14-15-33(25,37-2)29-32(31)16-17-34(20-22-8-9-22)26(31)18-23-10-11-24(35)28(38-29)27(23)32/h3-7,10-11,22,25-26,29,35-36H,8-9,12-20H2,1-2H3/t25-,26-,29-,30-,31-,32+,33-/m1/s1
PDB

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PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.0160n/an/an/an/a



University of Bath

Curated by ChEMBL


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


J Med Chem 56: 3207-16 (2013)


Article DOI: 10.1021/jm301543e
BindingDB Entry DOI: 10.7270/Q28G8N2Q
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50430601
PNG
(CHEMBL2338753)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:29.28:4.3|
Show InChI InChI=1S/C33H41NO4/c1-30(36,13-12-21-6-4-3-5-7-21)25-19-31-14-15-33(25,37-2)29-32(31)16-17-34(20-22-8-9-22)26(31)18-23-10-11-24(35)28(38-29)27(23)32/h3-7,10-11,22,25-26,29,35-36H,8-9,12-20H2,1-2H3/t25-,26-,29-,30-,31-,32+,33-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 4.90n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr


J Med Chem 56: 3207-16 (2013)


Article DOI: 10.1021/jm301543e
BindingDB Entry DOI: 10.7270/Q28G8N2Q
More data for this
Ligand-Target Pair