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BDBM50236779 CHEMBL4086593

SMILES: CCCNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1

InChI Key: InChIKey=VVAIUXGEZUTKDN-KSVNGYGVSA-N

Data: 10 KI  1 EC50

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 11 hits for monomerid = 50236779   
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))
BDBM50236779
PNG
(CHEMBL4086593)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H21ClN6O4S/c1-3-8-23-17-13-18(26-12(25-17)7-5-10-4-6-11(21)32-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)22-2/h4,6,9,14-16,20,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)/t14-,15+,16-,20+/m0/s1
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6.30n/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
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50236779
PNG
(CHEMBL4086593)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H21ClN6O4S/c1-3-8-23-17-13-18(26-12(25-17)7-5-10-4-6-11(21)32-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)22-2/h4,6,9,14-16,20,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)/t14-,15+,16-,20+/m0/s1
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597n/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
More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50236779
PNG
(CHEMBL4086593)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H21ClN6O4S/c1-3-8-23-17-13-18(26-12(25-17)7-5-10-4-6-11(21)32-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)22-2/h4,6,9,14-16,20,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)/t14-,15+,16-,20+/m0/s1
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3.10E+3n/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
More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50236779
PNG
(CHEMBL4086593)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H21ClN6O4S/c1-3-8-23-17-13-18(26-12(25-17)7-5-10-4-6-11(21)32-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)22-2/h4,6,9,14-16,20,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)/t14-,15+,16-,20+/m0/s1
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3.10E+3n/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]nisoxetine binding to recombinant human NET expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand add...


J Med Chem 60: 3109-3123 (2017)


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


(Homo sapiens (Human))
BDBM50236779
PNG
(CHEMBL4086593)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H21ClN6O4S/c1-3-8-23-17-13-18(26-12(25-17)7-5-10-4-6-11(21)32-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)22-2/h4,6,9,14-16,20,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)/t14-,15+,16-,20+/m0/s1
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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
mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50236779
PNG
(CHEMBL4086593)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H21ClN6O4S/c1-3-8-23-17-13-18(26-12(25-17)7-5-10-4-6-11(21)32-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)22-2/h4,6,9,14-16,20,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)/t14-,15+,16-,20+/m0/s1
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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
Inhibit of purified bovine Farnesyl protein transferase.


J Med Chem 60: 3109-3123 (2017)


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


(Homo sapiens (Human))
BDBM50236779
PNG
(CHEMBL4086593)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H21ClN6O4S/c1-3-8-23-17-13-18(26-12(25-17)7-5-10-4-6-11(21)32-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)22-2/h4,6,9,14-16,20,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)/t14-,15+,16-,20+/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
Inhibit of purified bovine Farnesyl protein transferase.


J Med Chem 60: 3109-3123 (2017)


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


(Homo sapiens (Human))
BDBM50236779
PNG
(CHEMBL4086593)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H21ClN6O4S/c1-3-8-23-17-13-18(26-12(25-17)7-5-10-4-6-11(21)32-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)22-2/h4,6,9,14-16,20,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)/t14-,15+,16-,20+/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
Inhibitory activity against Escherichia coli Isoleucyl-tRNA synthetase was determined


J Med Chem 60: 3109-3123 (2017)


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


(Homo sapiens (Human))
BDBM50236779
PNG
(CHEMBL4086593)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H21ClN6O4S/c1-3-8-23-17-13-18(26-12(25-17)7-5-10-4-6-11(21)32-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)22-2/h4,6,9,14-16,20,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)/t14-,15+,16-,20+/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
In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D2 long in CHO cells


J Med Chem 60: 3109-3123 (2017)


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


(Homo sapiens (Human))
BDBM50236779
PNG
(CHEMBL4086593)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H21ClN6O4S/c1-3-8-23-17-13-18(26-12(25-17)7-5-10-4-6-11(21)32-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)22-2/h4,6,9,14-16,20,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)/t14-,15+,16-,20+/m0/s1
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UniProtKB/TrEMBL

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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
mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50236779
PNG
(CHEMBL4086593)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H21ClN6O4S/c1-3-8-23-17-13-18(26-12(25-17)7-5-10-4-6-11(21)32-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)22-2/h4,6,9,14-16,20,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)/t14-,15+,16-,20+/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Enhancing of [3H]WIN35,428 binding to recombinant human DAT expressed in HEK293 cell membranes pre-incubated for 10 mins before radioligand addition ...


J Med Chem 60: 3109-3123 (2017)


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