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BDBM50391311 CHEMBL352040

SMILES: CCc1ccncc1-c1ccc(CO[C@@H]2CC[C@@H]([C@H]2OC\C=C/CCC(O)=O)N2CCCCCC2)cc1

InChI Key: InChIKey=USUKSIWJMDJSSI-ORSPOGDCSA-N

Data: 1 IC50  2 Kd

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 3 hits for monomerid = 50391311   
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
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50391311
PNG
(CHEMBL352040)
Show SMILES CCc1ccncc1-c1ccc(CO[C@@H]2CC[C@@H]([C@H]2OC\C=C/CCC(O)=O)N2CCCCCC2)cc1
Show InChI InChI=1S/C31H42N2O4/c1-2-25-17-18-32-22-27(25)26-13-11-24(12-14-26)23-37-29-16-15-28(33-19-7-3-4-8-20-33)31(29)36-21-9-5-6-10-30(34)35/h5,9,11-14,17-18,22,28-29,31H,2-4,6-8,10,15-16,19-21,23H2,1H3,(H,34,35)/b9-5-/t28-,29+,31+/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a 2.51E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citrated whole blood


Bioorg Med Chem Lett 1: 695-698 (1991)

Checked by Author
Article DOI: 10.1016/S0960-894X(01)81050-7
BindingDB Entry DOI: 10.7270/Q2125TT6
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50391311
PNG
(CHEMBL352040)
Show SMILES CCc1ccncc1-c1ccc(CO[C@@H]2CC[C@@H]([C@H]2OC\C=C/CCC(O)=O)N2CCCCCC2)cc1
Show InChI InChI=1S/C31H42N2O4/c1-2-25-17-18-32-22-27(25)26-13-11-24(12-14-26)23-37-29-16-15-28(33-19-7-3-4-8-20-33)31(29)36-21-9-5-6-10-30(34)35/h5,9,11-14,17-18,22,28-29,31H,2-4,6-8,10,15-16,19-21,23H2,1H3,(H,34,35)/b9-5-/t28-,29+,31+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



TBA

Curated by ChEMBL


Assay Description
In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.


Bioorg Med Chem Lett 1: 695-698 (1991)

Checked by Author
Article DOI: 10.1016/S0960-894X(01)81050-7
BindingDB Entry DOI: 10.7270/Q2125TT6
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(RAT)
BDBM50391311
PNG
(CHEMBL352040)
Show SMILES CCc1ccncc1-c1ccc(CO[C@@H]2CC[C@@H]([C@H]2OC\C=C/CCC(O)=O)N2CCCCCC2)cc1
Show InChI InChI=1S/C31H42N2O4/c1-2-25-17-18-32-22-27(25)26-13-11-24(12-14-26)23-37-29-16-15-28(33-19-7-3-4-8-20-33)31(29)36-21-9-5-6-10-30(34)35/h5,9,11-14,17-18,22,28-29,31H,2-4,6-8,10,15-16,19-21,23H2,1H3,(H,34,35)/b9-5-/t28-,29+,31+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/an/a 10n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip


Bioorg Med Chem Lett 1: 695-698 (1991)

Checked by Author
Article DOI: 10.1016/S0960-894X(01)81050-7
BindingDB Entry DOI: 10.7270/Q2125TT6
More data for this
Ligand-Target Pair