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BDBM50130604 19-methoxy-24-methyl-26-(1-methylethylidene)-4,24-diazaheptacyclo[12.7.3.22,13.01,13.03,11.05,10.016,21]hexacosa-3(11),5(10),6,8,16(21),17,19-heptaen-20-ol::CHEMBL107207

SMILES: COc1ccc2CC3N(C)CC[C@@]4([C@@H]5C(C[C@]34Cc3c5[nH]c4ccccc34)=C(C)C)c2c1O

InChI Key: InChIKey=MKHNANMCTRPLDO-BXQCVQRUSA-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 = 50130604   
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))
BDBM50130604
PNG
(19-methoxy-24-methyl-26-(1-methylethylidene)-4,24-...)
Show SMILES COc1ccc2CC3N(C)CC[C@@]4([C@@H]5C(C[C@]34Cc3c5[nH]c4ccccc34)=C(C)C)c2c1O |wU:16.15,wD:13.21,12.34,TLB:31:30:16:8.11.10,4:5:16:8.11.10,(4.88,-6.62,;4.27,-5.21,;5.18,-3.97,;4.56,-2.57,;5.49,-1.33,;7,-1.5,;7.93,-.26,;9.45,-.44,;10.22,.9,;11.44,1.83,;8.73,.51,;8.37,-1.76,;9.15,-3.09,;9.77,-4.51,;12.49,-1.52,;11.16,-.75,;10.06,-1.85,;11.6,-2.01,;12.21,-3.43,;11.3,-4.67,;12.21,-5.91,;13.67,-5.44,;15,-6.21,;16.33,-5.44,;16.33,-3.89,;15,-3.13,;13.67,-3.9,;14,-1.28,;14.56,.16,;14.96,-2.48,;7.61,-2.92,;6.7,-4.15,;7.31,-5.56,)|
Show InChI InChI=1S/C29H32N2O2/c1-16(2)19-14-28-15-20-18-7-5-6-8-21(18)30-26(20)25(19)29(28)11-12-31(3)23(28)13-17-9-10-22(33-4)27(32)24(17)29/h5-10,23,25,30,32H,11-15H2,1-4H3/t23?,25-,28+,29+/m1/s1
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28n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity in recombinant human Opioid receptor kappa 1 transfected into chinese hamster ovary cells by displacing [3H]U-69593 radioligand


J Med Chem 46: 3174-7 (2003)


Article DOI: 10.1021/jm030801n
BindingDB Entry DOI: 10.7270/Q2TH8NGD
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50130604
PNG
(19-methoxy-24-methyl-26-(1-methylethylidene)-4,24-...)
Show SMILES COc1ccc2CC3N(C)CC[C@@]4([C@@H]5C(C[C@]34Cc3c5[nH]c4ccccc34)=C(C)C)c2c1O |wU:16.15,wD:13.21,12.34,TLB:31:30:16:8.11.10,4:5:16:8.11.10,(4.88,-6.62,;4.27,-5.21,;5.18,-3.97,;4.56,-2.57,;5.49,-1.33,;7,-1.5,;7.93,-.26,;9.45,-.44,;10.22,.9,;11.44,1.83,;8.73,.51,;8.37,-1.76,;9.15,-3.09,;9.77,-4.51,;12.49,-1.52,;11.16,-.75,;10.06,-1.85,;11.6,-2.01,;12.21,-3.43,;11.3,-4.67,;12.21,-5.91,;13.67,-5.44,;15,-6.21,;16.33,-5.44,;16.33,-3.89,;15,-3.13,;13.67,-3.9,;14,-1.28,;14.56,.16,;14.96,-2.48,;7.61,-2.92,;6.7,-4.15,;7.31,-5.56,)|
Show InChI InChI=1S/C29H32N2O2/c1-16(2)19-14-28-15-20-18-7-5-6-8-21(18)30-26(20)25(19)29(28)11-12-31(3)23(28)13-17-9-10-22(33-4)27(32)24(17)29/h5-10,23,25,30,32H,11-15H2,1-4H3/t23?,25-,28+,29+/m1/s1
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103n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity for human Opioid receptor delta 1 transfected into chinese hamster ovary cells by displacing [3H]CI-DPDPE radioligand


J Med Chem 46: 3174-7 (2003)


Article DOI: 10.1021/jm030801n
BindingDB Entry DOI: 10.7270/Q2TH8NGD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50130604
PNG
(19-methoxy-24-methyl-26-(1-methylethylidene)-4,24-...)
Show SMILES COc1ccc2CC3N(C)CC[C@@]4([C@@H]5C(C[C@]34Cc3c5[nH]c4ccccc34)=C(C)C)c2c1O |wU:16.15,wD:13.21,12.34,TLB:31:30:16:8.11.10,4:5:16:8.11.10,(4.88,-6.62,;4.27,-5.21,;5.18,-3.97,;4.56,-2.57,;5.49,-1.33,;7,-1.5,;7.93,-.26,;9.45,-.44,;10.22,.9,;11.44,1.83,;8.73,.51,;8.37,-1.76,;9.15,-3.09,;9.77,-4.51,;12.49,-1.52,;11.16,-.75,;10.06,-1.85,;11.6,-2.01,;12.21,-3.43,;11.3,-4.67,;12.21,-5.91,;13.67,-5.44,;15,-6.21,;16.33,-5.44,;16.33,-3.89,;15,-3.13,;13.67,-3.9,;14,-1.28,;14.56,.16,;14.96,-2.48,;7.61,-2.92,;6.7,-4.15,;7.31,-5.56,)|
Show InChI InChI=1S/C29H32N2O2/c1-16(2)19-14-28-15-20-18-7-5-6-8-21(18)30-26(20)25(19)29(28)11-12-31(3)23(28)13-17-9-10-22(33-4)27(32)24(17)29/h5-10,23,25,30,32H,11-15H2,1-4H3/t23?,25-,28+,29+/m1/s1
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330n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster ovary cells by displacing [3H]DAMGO radioligand


J Med Chem 46: 3174-7 (2003)


Article DOI: 10.1021/jm030801n
BindingDB Entry DOI: 10.7270/Q2TH8NGD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50130604
PNG
(19-methoxy-24-methyl-26-(1-methylethylidene)-4,24-...)
Show SMILES COc1ccc2CC3N(C)CC[C@@]4([C@@H]5C(C[C@]34Cc3c5[nH]c4ccccc34)=C(C)C)c2c1O |wU:16.15,wD:13.21,12.34,TLB:31:30:16:8.11.10,4:5:16:8.11.10,(4.88,-6.62,;4.27,-5.21,;5.18,-3.97,;4.56,-2.57,;5.49,-1.33,;7,-1.5,;7.93,-.26,;9.45,-.44,;10.22,.9,;11.44,1.83,;8.73,.51,;8.37,-1.76,;9.15,-3.09,;9.77,-4.51,;12.49,-1.52,;11.16,-.75,;10.06,-1.85,;11.6,-2.01,;12.21,-3.43,;11.3,-4.67,;12.21,-5.91,;13.67,-5.44,;15,-6.21,;16.33,-5.44,;16.33,-3.89,;15,-3.13,;13.67,-3.9,;14,-1.28,;14.56,.16,;14.96,-2.48,;7.61,-2.92,;6.7,-4.15,;7.31,-5.56,)|
Show InChI InChI=1S/C29H32N2O2/c1-16(2)19-14-28-15-20-18-7-5-6-8-21(18)30-26(20)25(19)29(28)11-12-31(3)23(28)13-17-9-10-22(33-4)27(32)24(17)29/h5-10,23,25,30,32H,11-15H2,1-4H3/t23?,25-,28+,29+/m1/s1
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n/an/an/an/a 1.02E+3n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Effective concentration agonistic activity towards Opioid receptor mu 1


J Med Chem 46: 3174-7 (2003)


Article DOI: 10.1021/jm030801n
BindingDB Entry DOI: 10.7270/Q2TH8NGD
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50130604
PNG
(19-methoxy-24-methyl-26-(1-methylethylidene)-4,24-...)
Show SMILES COc1ccc2CC3N(C)CC[C@@]4([C@@H]5C(C[C@]34Cc3c5[nH]c4ccccc34)=C(C)C)c2c1O |wU:16.15,wD:13.21,12.34,TLB:31:30:16:8.11.10,4:5:16:8.11.10,(4.88,-6.62,;4.27,-5.21,;5.18,-3.97,;4.56,-2.57,;5.49,-1.33,;7,-1.5,;7.93,-.26,;9.45,-.44,;10.22,.9,;11.44,1.83,;8.73,.51,;8.37,-1.76,;9.15,-3.09,;9.77,-4.51,;12.49,-1.52,;11.16,-.75,;10.06,-1.85,;11.6,-2.01,;12.21,-3.43,;11.3,-4.67,;12.21,-5.91,;13.67,-5.44,;15,-6.21,;16.33,-5.44,;16.33,-3.89,;15,-3.13,;13.67,-3.9,;14,-1.28,;14.56,.16,;14.96,-2.48,;7.61,-2.92,;6.7,-4.15,;7.31,-5.56,)|
Show InChI InChI=1S/C29H32N2O2/c1-16(2)19-14-28-15-20-18-7-5-6-8-21(18)30-26(20)25(19)29(28)11-12-31(3)23(28)13-17-9-10-22(33-4)27(32)24(17)29/h5-10,23,25,30,32H,11-15H2,1-4H3/t23?,25-,28+,29+/m1/s1
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n/an/an/an/a 211n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonistic activity towards Opioid receptor delta 1


J Med Chem 46: 3174-7 (2003)


Article DOI: 10.1021/jm030801n
BindingDB Entry DOI: 10.7270/Q2TH8NGD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50130604
PNG
(19-methoxy-24-methyl-26-(1-methylethylidene)-4,24-...)
Show SMILES COc1ccc2CC3N(C)CC[C@@]4([C@@H]5C(C[C@]34Cc3c5[nH]c4ccccc34)=C(C)C)c2c1O |wU:16.15,wD:13.21,12.34,TLB:31:30:16:8.11.10,4:5:16:8.11.10,(4.88,-6.62,;4.27,-5.21,;5.18,-3.97,;4.56,-2.57,;5.49,-1.33,;7,-1.5,;7.93,-.26,;9.45,-.44,;10.22,.9,;11.44,1.83,;8.73,.51,;8.37,-1.76,;9.15,-3.09,;9.77,-4.51,;12.49,-1.52,;11.16,-.75,;10.06,-1.85,;11.6,-2.01,;12.21,-3.43,;11.3,-4.67,;12.21,-5.91,;13.67,-5.44,;15,-6.21,;16.33,-5.44,;16.33,-3.89,;15,-3.13,;13.67,-3.9,;14,-1.28,;14.56,.16,;14.96,-2.48,;7.61,-2.92,;6.7,-4.15,;7.31,-5.56,)|
Show InChI InChI=1S/C29H32N2O2/c1-16(2)19-14-28-15-20-18-7-5-6-8-21(18)30-26(20)25(19)29(28)11-12-31(3)23(28)13-17-9-10-22(33-4)27(32)24(17)29/h5-10,23,25,30,32H,11-15H2,1-4H3/t23?,25-,28+,29+/m1/s1
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n/an/an/an/a 866n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonistic activity towards Opioid receptor kappa 1


J Med Chem 46: 3174-7 (2003)


Article DOI: 10.1021/jm030801n
BindingDB Entry DOI: 10.7270/Q2TH8NGD
More data for this
Ligand-Target Pair