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BDBM50108787 7-benzyl-18-cyclopropylmethyl-6-methyl-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol::CHEMBL348268

SMILES: Cc1c(c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c2n1Cc1ccccc1)[C@]3(CCN4CC1CC1)c56)-c1ccccc1

InChI Key: InChIKey=XKUPUVJJRUFEFD-XHXNDBPSSA-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 = 50108787   
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))
BDBM50108787
PNG
(7-benzyl-18-cyclopropylmethyl-6-methyl-5-phenyl-10...)
Show SMILES Cc1c(c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c2n1Cc1ccccc1)[C@]3(CCN4CC1CC1)c56)-c1ccccc1 |THB:10:9:5:29.27.28,14:34:5:29.27.28|
Show InChI InChI=1S/C36H36N2O3/c1-22-30(25-10-6-3-7-11-25)27-19-36(40)29-18-26-14-15-28(39)33-31(26)35(36,16-17-37(29)20-24-12-13-24)34(41-33)32(27)38(22)21-23-8-4-2-5-9-23/h2-11,14-15,24,29,34,39-40H,12-13,16-21H2,1H3/t29?,34-,35-,36+/m0/s1
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17n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant human Opioid receptor delta 1 transfected in to CHO cells for the displacement of [3H]Cl-DPDPE (delta)


J Med Chem 45: 537-40 (2002)


BindingDB Entry DOI: 10.7270/Q2668DXN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50108787
PNG
(7-benzyl-18-cyclopropylmethyl-6-methyl-5-phenyl-10...)
Show SMILES Cc1c(c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c2n1Cc1ccccc1)[C@]3(CCN4CC1CC1)c56)-c1ccccc1 |THB:10:9:5:29.27.28,14:34:5:29.27.28|
Show InChI InChI=1S/C36H36N2O3/c1-22-30(25-10-6-3-7-11-25)27-19-36(40)29-18-26-14-15-28(39)33-31(26)35(36,16-17-37(29)20-24-12-13-24)34(41-33)32(27)38(22)21-23-8-4-2-5-9-23/h2-11,14-15,24,29,34,39-40H,12-13,16-21H2,1H3/t29?,34-,35-,36+/m0/s1
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53n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Maximum % effect of standard (DAMGO) was reported against Opioid receptor mu 1


J Med Chem 45: 537-40 (2002)


BindingDB Entry DOI: 10.7270/Q2668DXN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50108787
PNG
(7-benzyl-18-cyclopropylmethyl-6-methyl-5-phenyl-10...)
Show SMILES Cc1c(c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c2n1Cc1ccccc1)[C@]3(CCN4CC1CC1)c56)-c1ccccc1 |THB:10:9:5:29.27.28,14:34:5:29.27.28|
Show InChI InChI=1S/C36H36N2O3/c1-22-30(25-10-6-3-7-11-25)27-19-36(40)29-18-26-14-15-28(39)33-31(26)35(36,16-17-37(29)20-24-12-13-24)34(41-33)32(27)38(22)21-23-8-4-2-5-9-23/h2-11,14-15,24,29,34,39-40H,12-13,16-21H2,1H3/t29?,34-,35-,36+/m0/s1
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183n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant human Opioid receptor kappa 1 transfected in to CHO cells for the displacement of [3H]U-69593


J Med Chem 45: 537-40 (2002)


BindingDB Entry DOI: 10.7270/Q2668DXN
More data for this
Ligand-Target Pair