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BDBM50173419 (3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-trifluoromethyl-phenyl)-pyridin-2-yl]-vinyl}-decahydro-naphtho[2,3-c]furan-1-one::(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-(2-(5-(3-(trifluoromethyl)phenyl)pyridin-2-yl)vinyl)-decahydronaphtho[2,3-c]furan-1(3H)-one::(3R,3aS,4S,4aR,8aS,9aR,E)-3-methyl-4-(2-(5-(3-(trifluoromethyl)phenyl)pyridin-2-yl)vinyl)-decahydronaphtho[2,3-c]furan-1(3H)-one::CHEMBL371069::SCH-205831

SMILES: C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12

InChI Key: InChIKey=PQLBJVPZXNPVOS-HLBWOJLBSA-N

Data: 1 KI  6 IC50

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 7 hits for monomerid = 50173419   
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
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50173419
PNG
((3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-tr...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12
Show InChI InChI=1S/C27H28F3NO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(32)33-16)12-11-21-10-9-19(15-31-21)17-6-4-7-20(13-17)27(28,29)30/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16-,18+,22-,23+,24-,25+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant aganist Protease-activated receptor 1


J Med Chem 48: 5884-7 (2005)


Article DOI: 10.1021/jm0502236
BindingDB Entry DOI: 10.7270/Q2V69J5Q
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50173419
PNG
((3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-tr...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12
Show InChI InChI=1S/C27H28F3NO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(32)33-16)12-11-21-10-9-19(15-31-21)17-6-4-7-20(13-17)27(28,29)30/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16-,18+,22-,23+,24-,25+/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration aganist human protease activated receptor 1 using [3H]-haTRAP as radioligand


J Med Chem 48: 5884-7 (2005)


Article DOI: 10.1021/jm0502236
BindingDB Entry DOI: 10.7270/Q2V69J5Q
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50173419
PNG
((3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-tr...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12
Show InChI InChI=1S/C27H28F3NO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(32)33-16)12-11-21-10-9-19(15-31-21)17-6-4-7-20(13-17)27(28,29)30/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16-,18+,22-,23+,24-,25+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane


Bioorg Med Chem Lett 17: 4509-13 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.002
BindingDB Entry DOI: 10.7270/Q2RN37J6
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50173419
PNG
((3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-tr...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12
Show InChI InChI=1S/C27H28F3NO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(32)33-16)12-11-21-10-9-19(15-31-21)17-6-4-7-20(13-17)27(28,29)30/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16-,18+,22-,23+,24-,25+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to PAR1 in human platelet membrane


Bioorg Med Chem Lett 16: 4969-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.042
BindingDB Entry DOI: 10.7270/Q2CV4HC9
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50173419
PNG
((3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-tr...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12
Show InChI InChI=1S/C27H28F3NO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(32)33-16)12-11-21-10-9-19(15-31-21)17-6-4-7-20(13-17)27(28,29)30/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16-,18+,22-,23+,24-,25+/m1/s1
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PubMed
n/an/a 11n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelet membrane


J Med Chem 50: 129-38 (2007)


Article DOI: 10.1021/jm061043e
BindingDB Entry DOI: 10.7270/Q22V2FS9
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50173419
PNG
((3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-tr...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12
Show InChI InChI=1S/C27H28F3NO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(32)33-16)12-11-21-10-9-19(15-31-21)17-6-4-7-20(13-17)27(28,29)30/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16-,18+,22-,23+,24-,25+/m1/s1
PDB

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UniChem

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Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration aganist human protease activated receptor 1 using [3H]-haTRAP as radioligand


J Med Chem 48: 5884-7 (2005)


Article DOI: 10.1021/jm0502236
BindingDB Entry DOI: 10.7270/Q2V69J5Q
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50173419
PNG
((3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-tr...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12
Show InChI InChI=1S/C27H28F3NO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(32)33-16)12-11-21-10-9-19(15-31-21)17-6-4-7-20(13-17)27(28,29)30/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16-,18+,22-,23+,24-,25+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 44n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration aganist human protease activated receptor 1 using [3H]-haTRAP as radioligand


J Med Chem 48: 5884-7 (2005)


Article DOI: 10.1021/jm0502236
BindingDB Entry DOI: 10.7270/Q2V69J5Q
More data for this
Ligand-Target Pair