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BDBM50430602 CHEMBL2338743

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

InChI Key: InChIKey=IORJPTSIJDJGHA-WTOXNGCTSA-N

Data: 4 KI  1 IC50  2 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 7 hits for monomerid = 50430602   
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))
BDBM50430602
PNG
(CHEMBL2338743)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:24.23:4.3|
Show InChI InChI=1S/C28H39NO4/c1-16(2)25(3,31)20-14-26-9-10-28(20,32-4)24-27(26)11-12-29(15-17-5-6-17)21(26)13-18-7-8-19(30)23(33-24)22(18)27/h7-8,16-17,20-21,24,30-31H,5-6,9-15H2,1-4H3/t20-,21-,24-,25-,26-,27+,28-/m1/s1
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0.0510n/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))
BDBM50430602
PNG
(CHEMBL2338743)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:24.23:4.3|
Show InChI InChI=1S/C28H39NO4/c1-16(2)25(3,31)20-14-26-9-10-28(20,32-4)24-27(26)11-12-29(15-17-5-6-17)21(26)13-18-7-8-19(30)23(33-24)22(18)27/h7-8,16-17,20-21,24,30-31H,5-6,9-15H2,1-4H3/t20-,21-,24-,25-,26-,27+,28-/m1/s1
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0.150n/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


(Cavia porcellus (domestic guinea pig))
BDBM50430602
PNG
(CHEMBL2338743)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:24.23:4.3|
Show InChI InChI=1S/C28H39NO4/c1-16(2)25(3,31)20-14-26-9-10-28(20,32-4)24-27(26)11-12-29(15-17-5-6-17)21(26)13-18-7-8-19(30)23(33-24)22(18)27/h7-8,16-17,20-21,24,30-31H,5-6,9-15H2,1-4H3/t20-,21-,24-,25-,26-,27+,28-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from KOR in Hartley guinea pig membrane


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
Mu-type opioid receptor


(GUINEA PIG)
BDBM50430602
PNG
(CHEMBL2338743)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:24.23:4.3|
Show InChI InChI=1S/C28H39NO4/c1-16(2)25(3,31)20-14-26-9-10-28(20,32-4)24-27(26)11-12-29(15-17-5-6-17)21(26)13-18-7-8-19(30)23(33-24)22(18)27/h7-8,16-17,20-21,24,30-31H,5-6,9-15H2,1-4H3/t20-,21-,24-,25-,26-,27+,28-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in Hartley guinea pig membrane


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


(Cavia porcellus (domestic guinea pig))
BDBM50430602
PNG
(CHEMBL2338743)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:24.23:4.3|
Show InChI InChI=1S/C28H39NO4/c1-16(2)25(3,31)20-14-26-9-10-28(20,32-4)24-27(26)11-12-29(15-17-5-6-17)21(26)13-18-7-8-19(30)23(33-24)22(18)27/h7-8,16-17,20-21,24,30-31H,5-6,9-15H2,1-4H3/t20-,21-,24-,25-,26-,27+,28-/m1/s1
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n/an/a 0.520n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction


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))
BDBM50430602
PNG
(CHEMBL2338743)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:24.23:4.3|
Show InChI InChI=1S/C28H39NO4/c1-16(2)25(3,31)20-14-26-9-10-28(20,32-4)24-27(26)11-12-29(15-17-5-6-17)21(26)13-18-7-8-19(30)23(33-24)22(18)27/h7-8,16-17,20-21,24,30-31H,5-6,9-15H2,1-4H3/t20-,21-,24-,25-,26-,27+,28-/m1/s1
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n/an/an/an/a 0.0830n/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))
BDBM50430602
PNG
(CHEMBL2338743)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:24.23:4.3|
Show InChI InChI=1S/C28H39NO4/c1-16(2)25(3,31)20-14-26-9-10-28(20,32-4)24-27(26)11-12-29(15-17-5-6-17)21(26)13-18-7-8-19(30)23(33-24)22(18)27/h7-8,16-17,20-21,24,30-31H,5-6,9-15H2,1-4H3/t20-,21-,24-,25-,26-,27+,28-/m1/s1
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n/an/an/an/a 2.10n/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