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Target
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Compile Data Set for Download or QSAR
Marvin 2D Structure
The following exact ligands are found in BindingDB
Wt: 1169.4
BDBM50558605
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
(change energy unit to
kcal/mol
)
Found
3
hits in this display
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Mu-type opioid receptor
(MOUSE)
BDBM50558605
(CHEMBL4797451)
Show SMILES
[H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:81:80:63:85.68.67,19:18:6.7.8:3.2,9:7:18:3.2|
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
3.80
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated for 90 mins by liquid scintillation spectrophotometry
Citation and Details
Article DOI:
10.1016/j.bmc.2016.09.059
BindingDB Entry DOI:
10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor
(Homo sapiens (Human))
BDBM50558605
(CHEMBL4797451)
Show SMILES
[H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:81:80:63:85.68.67,19:18:6.7.8:3.2,9:7:18:3.2|
Show InChI
PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
22
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Antagonist activity at human MOR transfected in CHO cells co-transfected with Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization incub...
Citation and Details
Article DOI:
10.1016/j.bmc.2016.09.059
BindingDB Entry DOI:
10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5
(Homo sapiens (Human))
BDBM50558605
(CHEMBL4797451)
Show SMILES
[H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:81:80:63:85.68.67,19:18:6.7.8:3.2,9:7:18:3.2|
Show InChI
PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
2.41E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium mobilization incubat...
Citation and Details
Article DOI:
10.1016/j.bmc.2016.09.059
BindingDB Entry DOI:
10.7270/Q2HD80CC
More data for this
Ligand-Target Pair