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BDBM50236785 CHEMBL4090355

SMILES: CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1

InChI Key: InChIKey=MTSSGMWKEDEGAV-MOROJQBDSA-N

Data: 9 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 9 hits for monomerid = 50236785   
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
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50236785
PNG
(CHEMBL4090355)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C18H17ClN6O4S/c1-20-15-11-16(24-10(23-15)6-4-8-3-5-9(19)30-8)25(7-22-11)18-13(27)12(26)14(29-18)17(28)21-2/h3,5,7,12-14,18,26-27H,1-2H3,(H,21,28)(H,20,23,24)/t12-,13+,14-,18+/m0/s1
UniProtKB/SwissProt

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Article
PubMed
1.60n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins be...


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50236785
PNG
(CHEMBL4090355)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C18H17ClN6O4S/c1-20-15-11-16(24-10(23-15)6-4-8-3-5-9(19)30-8)25(7-22-11)18-13(27)12(26)14(29-18)17(28)21-2/h3,5,7,12-14,18,26-27H,1-2H3,(H,21,28)(H,20,23,24)/t12-,13+,14-,18+/m0/s1
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1.17E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse A3AR expressed in HEK293T cells pre-incubated for 10 mins be...


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Adenosine receptor A1/Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50236785
PNG
(CHEMBL4090355)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C18H17ClN6O4S/c1-20-15-11-16(24-10(23-15)6-4-8-3-5-9(19)30-8)25(7-22-11)18-13(27)12(26)14(29-18)17(28)21-2/h3,5,7,12-14,18,26-27H,1-2H3,(H,21,28)(H,20,23,24)/t12-,13+,14-,18+/m0/s1
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PubMed
5.00E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]Rauwolscine from human adrenergic alpha2A receptor


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Homo sapiens (Human))
BDBM50236785
PNG
(CHEMBL4090355)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C18H17ClN6O4S/c1-20-15-11-16(24-10(23-15)6-4-8-3-5-9(19)30-8)25(7-22-11)18-13(27)12(26)14(29-18)17(28)21-2/h3,5,7,12-14,18,26-27H,1-2H3,(H,21,28)(H,20,23,24)/t12-,13+,14-,18+/m0/s1
PDB

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UniProtKB/TrEMBL

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UniChem

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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]Rauwolscine from human adrenergic alpha2C receptor


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50236785
PNG
(CHEMBL4090355)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C18H17ClN6O4S/c1-20-15-11-16(24-10(23-15)6-4-8-3-5-9(19)30-8)25(7-22-11)18-13(27)12(26)14(29-18)17(28)21-2/h3,5,7,12-14,18,26-27H,1-2H3,(H,21,28)(H,20,23,24)/t12-,13+,14-,18+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50236785
PNG
(CHEMBL4090355)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C18H17ClN6O4S/c1-20-15-11-16(24-10(23-15)6-4-8-3-5-9(19)30-8)25(7-22-11)18-13(27)12(26)14(29-18)17(28)21-2/h3,5,7,12-14,18,26-27H,1-2H3,(H,21,28)(H,20,23,24)/t12-,13+,14-,18+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
<1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [3H]mazindol binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addi...


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Homo sapiens (Human))
BDBM50236785
PNG
(CHEMBL4090355)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C18H17ClN6O4S/c1-20-15-11-16(24-10(23-15)6-4-8-3-5-9(19)30-8)25(7-22-11)18-13(27)12(26)14(29-18)17(28)21-2/h3,5,7,12-14,18,26-27H,1-2H3,(H,21,28)(H,20,23,24)/t12-,13+,14-,18+/m0/s1
UniProtKB/SwissProt

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Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]Prazosin from human adrenergic alpha1B receptor


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(Homo sapiens (Human))
BDBM50236785
PNG
(CHEMBL4090355)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C18H17ClN6O4S/c1-20-15-11-16(24-10(23-15)6-4-8-3-5-9(19)30-8)25(7-22-11)18-13(27)12(26)14(29-18)17(28)21-2/h3,5,7,12-14,18,26-27H,1-2H3,(H,21,28)(H,20,23,24)/t12-,13+,14-,18+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
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UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]Prazosin from human adrenergic alpha1D receptor


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50236785
PNG
(CHEMBL4090355)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C18H17ClN6O4S/c1-20-15-11-16(24-10(23-15)6-4-8-3-5-9(19)30-8)25(7-22-11)18-13(27)12(26)14(29-18)17(28)21-2/h3,5,7,12-14,18,26-27H,1-2H3,(H,21,28)(H,20,23,24)/t12-,13+,14-,18+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
<1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addi...


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair