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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
pH (Enzymatic Assay)
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Target Names &
Ki
IC50
Kd
EC50
ΔG°
ΔH°
-TΔS°
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Deposition
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null
SMILES:
CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
InChI Key:
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
8
hits for monomerid = 50598931
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Melatonin receptor type 1A
(Homo sapiens (Human))
BDBM50598931
(CHEMBL5209359)
Show SMILES
CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
1.80
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI:
10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1B
(Homo sapiens (Human))
BDBM50598931
(CHEMBL5209359)
Show SMILES
CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
2.20
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI:
10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1B
(Homo sapiens (Human))
BDBM50598931
(CHEMBL5209359)
Show SMILES
CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
4.60
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI:
10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1A
(Homo sapiens (Human))
BDBM50598931
(CHEMBL5209359)
Show SMILES
CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
35
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI:
10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1B
(Homo sapiens (Human))
BDBM50598931
(CHEMBL5209359)
Show SMILES
CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
n/a
0.646
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI:
10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1A
(Homo sapiens (Human))
BDBM50598931
(CHEMBL5209359)
Show SMILES
CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
n/a
0.589
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI:
10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1A
(Homo sapiens (Human))
BDBM50598931
(CHEMBL5209359)
Show SMILES
CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
n/a
0.447
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI:
10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1B
(Homo sapiens (Human))
BDBM50598931
(CHEMBL5209359)
Show SMILES
CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
n/a
34
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI:
10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
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