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BDBM50158398 CHEMBL3780633

SMILES: Cn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I

InChI Key: InChIKey=MNYJRTHLXBWSPD-XOWDWEFONA-N

Data: 2 IC50  4 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 6 hits for monomerid = 50158398   
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
Thyrotropin-releasing hormone receptor


(MOUSE)
BDBM50158398
PNG
(CHEMBL3780633)
Show SMILES Cn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
Show InChI InChI=1/C17H22I2N6O4/c1-24-13(18)9(23-17(24)19)7-10(22-15(28)8-4-5-12(26)21-8)16(29)25-6-2-3-11(25)14(20)27/h8,10-11H,2-7H2,1H3,(H2,20,27)(H,21,26)(H,22,28)/t8-,10-,11-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.80E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs


Eur J Med Chem 111: 72-83 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.038
BindingDB Entry DOI: 10.7270/Q28G8NKF
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor 2


(Mus musculus)
BDBM50158398
PNG
(CHEMBL3780633)
Show SMILES Cn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
Show InChI InChI=1/C17H22I2N6O4/c1-24-13(18)9(23-17(24)19)7-10(22-15(28)8-4-5-12(26)21-8)16(29)25-6-2-3-11(25)14(20)27/h8,10-11H,2-7H2,1H3,(H2,20,27)(H,21,26)(H,22,28)/t8-,10-,11-/s2
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1n/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay


Eur J Med Chem 111: 72-83 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.038
BindingDB Entry DOI: 10.7270/Q28G8NKF
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(MOUSE)
BDBM50158398
PNG
(CHEMBL3780633)
Show SMILES Cn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
Show InChI InChI=1/C17H22I2N6O4/c1-24-13(18)9(23-17(24)19)7-10(22-15(28)8-4-5-12(26)21-8)16(29)25-6-2-3-11(25)14(20)27/h8,10-11H,2-7H2,1H3,(H2,20,27)(H,21,26)(H,22,28)/t8-,10-,11-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 272n/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay


Eur J Med Chem 111: 72-83 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.038
BindingDB Entry DOI: 10.7270/Q28G8NKF
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor 2


(Mus musculus)
BDBM50158398
PNG
(CHEMBL3780633)
Show SMILES Cn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
Show InChI InChI=1/C17H22I2N6O4/c1-24-13(18)9(23-17(24)19)7-10(22-15(28)8-4-5-12(26)21-8)16(29)25-6-2-3-11(25)14(20)27/h8,10-11H,2-7H2,1H3,(H2,20,27)(H,21,26)(H,22,28)/t8-,10-,11-/s2
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.24E+3n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs


Eur J Med Chem 111: 72-83 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.038
BindingDB Entry DOI: 10.7270/Q28G8NKF
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor 2


(Mus musculus)
BDBM50158398
PNG
(CHEMBL3780633)
Show SMILES Cn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
Show InChI InChI=1/C17H22I2N6O4/c1-24-13(18)9(23-17(24)19)7-10(22-15(28)8-4-5-12(26)21-8)16(29)25-6-2-3-11(25)14(20)27/h8,10-11H,2-7H2,1H3,(H2,20,27)(H,21,26)(H,22,28)/t8-,10-,11-/s2
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 39n/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA


Eur J Med Chem 111: 72-83 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.038
BindingDB Entry DOI: 10.7270/Q28G8NKF
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(MOUSE)
BDBM50158398
PNG
(CHEMBL3780633)
Show SMILES Cn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
Show InChI InChI=1/C17H22I2N6O4/c1-24-13(18)9(23-17(24)19)7-10(22-15(28)8-4-5-12(26)21-8)16(29)25-6-2-3-11(25)14(20)27/h8,10-11H,2-7H2,1H3,(H2,20,27)(H,21,26)(H,22,28)/t8-,10-,11-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 3.64E+4n/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA


Eur J Med Chem 111: 72-83 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.038
BindingDB Entry DOI: 10.7270/Q28G8NKF
More data for this
Ligand-Target Pair