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BDBM50136116 7-[2-benzylamino(imino)methylaminoethyl]-22-cyclopropylmethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol

SMILES: Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccc(CCNC(=N)NCc4ccccc4)cc2c1C[C@@]35O

InChI Key: InChIKey=ZJXDXDBINNENEV-RCJPCBSLSA-N

Data: 3 KI

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 3 hits for monomerid = 50136116   
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))
BDBM50136116
PNG
(7-[2-benzylamino(imino)methylaminoethyl]-22-cyclop...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccc(CCNC(=N)NCc4ccccc4)cc2c1C[C@@]35O |TLB:17:18:42:7.13.12,3:4:42:7.13.12|
Show InChI InChI=1S/C36H39N5O3/c37-34(39-19-22-4-2-1-3-5-22)38-14-12-21-8-10-27-25(16-21)26-18-36(43)29-17-24-9-11-28(42)32-30(24)35(36,33(44-32)31(26)40-27)13-15-41(29)20-23-6-7-23/h1-5,8-11,16,23,29,33,40,42-43H,6-7,12-15,17-20H2,(H3,37,38,39)/t29?,33-,35-,36+/m0/s1
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PC sid
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Article
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1.40n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50136116
PNG
(7-[2-benzylamino(imino)methylaminoethyl]-22-cyclop...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccc(CCNC(=N)NCc4ccccc4)cc2c1C[C@@]35O |TLB:17:18:42:7.13.12,3:4:42:7.13.12|
Show InChI InChI=1S/C36H39N5O3/c37-34(39-19-22-4-2-1-3-5-22)38-14-12-21-8-10-27-25(16-21)26-18-36(43)29-17-24-9-11-28(42)32-30(24)35(36,33(44-32)31(26)40-27)13-15-41(29)20-23-6-7-23/h1-5,8-11,16,23,29,33,40,42-43H,6-7,12-15,17-20H2,(H3,37,38,39)/t29?,33-,35-,36+/m0/s1
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3.5n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50136116
PNG
(7-[2-benzylamino(imino)methylaminoethyl]-22-cyclop...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccc(CCNC(=N)NCc4ccccc4)cc2c1C[C@@]35O |TLB:17:18:42:7.13.12,3:4:42:7.13.12|
Show InChI InChI=1S/C36H39N5O3/c37-34(39-19-22-4-2-1-3-5-22)38-14-12-21-8-10-27-25(16-21)26-18-36(43)29-17-24-9-11-28(42)32-30(24)35(36,33(44-32)31(26)40-27)13-15-41(29)20-23-6-7-23/h1-5,8-11,16,23,29,33,40,42-43H,6-7,12-15,17-20H2,(H3,37,38,39)/t29?,33-,35-,36+/m0/s1
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7.20n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair