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Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with all data for entry = 50016993   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.174n/an/an/an/an/an/an/an/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))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.275n/an/an/an/an/an/an/an/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))
BDBM50598933
PNG
(CHEMBL5174929)
Show SMILES COc1ccc2n(Cc3cc(OC)c(OC)cc3[N+]([O-])=O)cc(CCNC(C)=O)c2c1
PDB

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0.692n/an/an/an/an/an/an/an/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))
BDBM50598933
PNG
(CHEMBL5174929)
Show SMILES COc1ccc2n(Cc3cc(OC)c(OC)cc3[N+]([O-])=O)cc(CCNC(C)=O)c2c1
PDB

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1.30n/an/an/an/an/an/an/an/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
PNG
(CHEMBL5209359)
Show SMILES CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
PDB

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1.80n/an/an/an/an/an/an/an/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))
BDBM50598930
PNG
(CHEMBL5173623)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1ccccc1[N+]([O-])=O
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2n/an/an/an/an/an/an/an/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
PNG
(CHEMBL5209359)
Show SMILES CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
PDB

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2.20n/an/an/an/an/an/an/an/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))
BDBM50598930
PNG
(CHEMBL5173623)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1ccccc1[N+]([O-])=O
PDB

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2.30n/an/an/an/an/an/an/an/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
PNG
(CHEMBL5209359)
Show SMILES CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
PDB

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4.60n/an/an/an/an/an/an/an/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))
BDBM50598932
PNG
(CHEMBL5195595)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1cc(OC)c(OC)cc1[N+]([O-])=O
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6.90n/an/an/an/an/an/an/an/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))
BDBM50598932
PNG
(CHEMBL5195595)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1cc(OC)c(OC)cc1[N+]([O-])=O
PDB

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7.80n/an/an/an/an/an/an/an/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))
BDBM50598930
PNG
(CHEMBL5173623)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1ccccc1[N+]([O-])=O
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14n/an/an/an/an/an/an/an/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
PNG
(CHEMBL5209359)
Show SMILES CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
PDB

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35n/an/an/an/an/an/an/an/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))
BDBM50598932
PNG
(CHEMBL5195595)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1cc(OC)c(OC)cc1[N+]([O-])=O
PDB

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40n/an/an/an/an/an/an/an/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))
BDBM50598932
PNG
(CHEMBL5195595)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1cc(OC)c(OC)cc1[N+]([O-])=O
PDB

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51n/an/an/an/an/an/an/an/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))
BDBM50598930
PNG
(CHEMBL5173623)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1ccccc1[N+]([O-])=O
PDB

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148n/an/an/an/an/an/an/an/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))
BDBM50598933
PNG
(CHEMBL5174929)
Show SMILES COc1ccc2n(Cc3cc(OC)c(OC)cc3[N+]([O-])=O)cc(CCNC(C)=O)c2c1
PDB

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275n/an/an/an/an/an/an/an/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))
BDBM50598933
PNG
(CHEMBL5174929)
Show SMILES COc1ccc2n(Cc3cc(OC)c(OC)cc3[N+]([O-])=O)cc(CCNC(C)=O)c2c1
PDB

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479n/an/an/an/an/an/an/an/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
PNG
(CHEMBL5209359)
Show SMILES CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
PDB

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n/an/an/an/a 0.589n/an/an/an/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))
BDBM50598933
PNG
(CHEMBL5174929)
Show SMILES COc1ccc2n(Cc3cc(OC)c(OC)cc3[N+]([O-])=O)cc(CCNC(C)=O)c2c1
PDB

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n/an/an/an/a 148n/an/an/an/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))
BDBM50598930
PNG
(CHEMBL5173623)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1ccccc1[N+]([O-])=O
PDB

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n/an/an/an/a 0.617n/an/an/an/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
PNG
(CHEMBL5209359)
Show SMILES CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
PDB

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n/an/an/an/a 0.447n/an/an/an/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))
BDBM50598933
PNG
(CHEMBL5174929)
Show SMILES COc1ccc2n(Cc3cc(OC)c(OC)cc3[N+]([O-])=O)cc(CCNC(C)=O)c2c1
PDB

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n/an/an/an/a 0.257n/an/an/an/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))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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n/an/an/an/a 0.174n/an/an/an/a


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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))
BDBM50598930
PNG
(CHEMBL5173623)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1ccccc1[N+]([O-])=O
PDB

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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
PNG
(CHEMBL5209359)
Show SMILES CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
PDB

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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))
BDBM50598933
PNG
(CHEMBL5174929)
Show SMILES COc1ccc2n(Cc3cc(OC)c(OC)cc3[N+]([O-])=O)cc(CCNC(C)=O)c2c1
PDB

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n/an/an/an/a 9.30n/an/an/an/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))
BDBM50598930
PNG
(CHEMBL5173623)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1ccccc1[N+]([O-])=O
PDB

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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
PNG
(CHEMBL5209359)
Show SMILES CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
PDB

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n/an/an/an/a 0.646n/an/an/an/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))
BDBM50598930
PNG
(CHEMBL5173623)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1ccccc1[N+]([O-])=O
PDB

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n/an/an/an/a 1.30n/an/an/an/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))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
PDB

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n/an/an/an/a 0.0692n/an/an/an/a


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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))
BDBM50598933
PNG
(CHEMBL5174929)
Show SMILES COc1ccc2n(Cc3cc(OC)c(OC)cc3[N+]([O-])=O)cc(CCNC(C)=O)c2c1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.417n/an/an/an/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