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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 1' and Ligand = 'BDBM286104'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM286104
PNG
(US10617673, Example 3 | US9517228, Example 3 (2S,4...)
Show SMILES NC(=O)[C@H](CO)N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C25H23Cl2N5O4S/c26-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)14-32(30-23)25(29-22(15-33)24(28)34)31-37(35,36)20-12-10-19(27)11-13-20/h1-13,21-22,33H,14-15H2,(H2,28,34)(H,29,31)/t21-,22+/m1/s1
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n/an/a<100n/an/an/an/an/an/a



Jenrin Discovery Inc

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9517228 (2016)


BindingDB Entry DOI: 10.7270/Q2M90BPD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM286104
PNG
(US10617673, Example 3 | US9517228, Example 3 (2S,4...)
Show SMILES NC(=O)[C@H](CO)N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C25H23Cl2N5O4S/c26-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)14-32(30-23)25(29-22(15-33)24(28)34)31-37(35,36)20-12-10-19(27)11-13-20/h1-13,21-22,33H,14-15H2,(H2,28,34)(H,29,31)/t21-,22+/m1/s1
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US Patent
n/an/a<100n/an/an/an/an/an/a



Jenrin Discovery, LLC

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US10617673 (2020)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM286104
PNG
(US10617673, Example 3 | US9517228, Example 3 (2S,4...)
Show SMILES NC(=O)[C@H](CO)N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C25H23Cl2N5O4S/c26-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)14-32(30-23)25(29-22(15-33)24(28)34)31-37(35,36)20-12-10-19(27)11-13-20/h1-13,21-22,33H,14-15H2,(H2,28,34)(H,29,31)/t21-,22+/m1/s1
PDB

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PC cid
PC sid
UniChem
US Patent
n/an/a>100n/an/an/an/an/an/a



Jenrin Discovery Inc

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9987253 (2018)


BindingDB Entry DOI: 10.7270/Q25T3NT6
More data for this
Ligand-Target Pair