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BDBM50157798 CHEMBL222597::l',17-dicyclopropylmethyl-6-7-didehydro-3,14-dihydroxy-4,5alpha-epoxy-4',5',6',7'-tetrahydroindolo[2',3';6,7]morphinan

SMILES: Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1c(C[C@@]35O)c2CCCCc2n1CC1CC1

InChI Key: InChIKey=AKTDXAZSQRKUBF-JYBLDVITSA-N

Data: 3 KI  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 5 hits for monomerid = 50157798   
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))
BDBM50157798
PNG
(CHEMBL222597 | l',17-dicyclopropylmethyl-6-7-dideh...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1c(C[C@@]35O)c2CCCCc2n1CC1CC1 |r,TLB:3:4:22:13.12.7,17:18:22:13.12.7|
Show InChI InChI=1S/C30H36N2O3/c33-23-10-9-19-13-24-30(34)14-21-20-3-1-2-4-22(20)32(16-18-7-8-18)26(21)28-29(30,25(19)27(23)35-28)11-12-31(24)15-17-5-6-17/h9-10,17-18,24,28,33-34H,1-8,11-16H2/t24?,28-,29-,30+/m0/s1
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1.80n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


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


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50157798
PNG
(CHEMBL222597 | l',17-dicyclopropylmethyl-6-7-dideh...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1c(C[C@@]35O)c2CCCCc2n1CC1CC1 |r,TLB:3:4:22:13.12.7,17:18:22:13.12.7|
Show InChI InChI=1S/C30H36N2O3/c33-23-10-9-19-13-24-30(34)14-21-20-3-1-2-4-22(20)32(16-18-7-8-18)26(21)28-29(30,25(19)27(23)35-28)11-12-31(24)15-17-5-6-17/h9-10,17-18,24,28,33-34H,1-8,11-16H2/t24?,28-,29-,30+/m0/s1
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2.5n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


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


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50157798
PNG
(CHEMBL222597 | l',17-dicyclopropylmethyl-6-7-dideh...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1c(C[C@@]35O)c2CCCCc2n1CC1CC1 |r,TLB:3:4:22:13.12.7,17:18:22:13.12.7|
Show InChI InChI=1S/C30H36N2O3/c33-23-10-9-19-13-24-30(34)14-21-20-3-1-2-4-22(20)32(16-18-7-8-18)26(21)28-29(30,25(19)27(23)35-28)11-12-31(24)15-17-5-6-17/h9-10,17-18,24,28,33-34H,1-8,11-16H2/t24?,28-,29-,30+/m0/s1
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2.5n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


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


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50157798
PNG
(CHEMBL222597 | l',17-dicyclopropylmethyl-6-7-dideh...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1c(C[C@@]35O)c2CCCCc2n1CC1CC1 |r,TLB:3:4:22:13.12.7,17:18:22:13.12.7|
Show InChI InChI=1S/C30H36N2O3/c33-23-10-9-19-13-24-30(34)14-21-20-3-1-2-4-22(20)32(16-18-7-8-18)26(21)28-29(30,25(19)27(23)35-28)11-12-31(24)15-17-5-6-17/h9-10,17-18,24,28,33-34H,1-8,11-16H2/t24?,28-,29-,30+/m0/s1
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n/an/an/an/a 3.90n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Activity at human recombinant delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50157798
PNG
(CHEMBL222597 | l',17-dicyclopropylmethyl-6-7-dideh...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1c(C[C@@]35O)c2CCCCc2n1CC1CC1 |r,TLB:3:4:22:13.12.7,17:18:22:13.12.7|
Show InChI InChI=1S/C30H36N2O3/c33-23-10-9-19-13-24-30(34)14-21-20-3-1-2-4-22(20)32(16-18-7-8-18)26(21)28-29(30,25(19)27(23)35-28)11-12-31(24)15-17-5-6-17/h9-10,17-18,24,28,33-34H,1-8,11-16H2/t24?,28-,29-,30+/m0/s1
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n/an/an/an/a 2.5n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair