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BDBM50052440 CHEMBL104647::Phenyl-acetic acid (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-[2-(4-hydroxy-3-methoxy-phenyl)-acetoxymethyl]-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl ester

SMILES: COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O

InChI Key: InChIKey=OGRGWTXWAZBJKF-NIPWNYGTSA-N

Data: 7 KI

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 = 50052440   
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
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50052440
PNG
(CHEMBL104647 | Phenyl-acetic acid (1aR,1bS,4aR,7aS...)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O |t:10,41|
Show InChI InChI=1S/C39H44O11/c1-21-14-30-37(45,34(21)44)19-26(20-48-31(42)18-25-12-13-28(41)29(16-25)47-6)15-27-33-36(4,5)39(33,50-23(3)40)35(22(2)38(27,30)46)49-32(43)17-24-10-8-7-9-11-24/h7-16,22,27,30,33,35,41,45-46H,17-20H2,1-6H3/t22-,27+,30-,33?,35-,37-,38-,39-/m1/s1
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0.0540n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory constant for RTX binding to rat spinal cord


J Med Chem 39: 3123-31 (1996)


Article DOI: 10.1021/jm960063l
BindingDB Entry DOI: 10.7270/Q2VT1SRD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50052440
PNG
(CHEMBL104647 | Phenyl-acetic acid (1aR,1bS,4aR,7aS...)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O |t:10,41|
Show InChI InChI=1S/C39H44O11/c1-21-14-30-37(45,34(21)44)19-26(20-48-31(42)18-25-12-13-28(41)29(16-25)47-6)15-27-33-36(4,5)39(33,50-23(3)40)35(22(2)38(27,30)46)49-32(43)17-24-10-8-7-9-11-24/h7-16,22,27,30,33,35,41,45-46H,17-20H2,1-6H3/t22-,27+,30-,33?,35-,37-,38-,39-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory constant for RTX binding to porcine spinal cord


J Med Chem 39: 3123-31 (1996)


Article DOI: 10.1021/jm960063l
BindingDB Entry DOI: 10.7270/Q2VT1SRD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50052440
PNG
(CHEMBL104647 | Phenyl-acetic acid (1aR,1bS,4aR,7aS...)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O |t:10,41|
Show InChI InChI=1S/C39H44O11/c1-21-14-30-37(45,34(21)44)19-26(20-48-31(42)18-25-12-13-28(41)29(16-25)47-6)15-27-33-36(4,5)39(33,50-23(3)40)35(22(2)38(27,30)46)49-32(43)17-24-10-8-7-9-11-24/h7-16,22,27,30,33,35,41,45-46H,17-20H2,1-6H3/t22-,27+,30-,33?,35-,37-,38-,39-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory constant for RTX binding to human spinal cord


J Med Chem 39: 3123-31 (1996)


Article DOI: 10.1021/jm960063l
BindingDB Entry DOI: 10.7270/Q2VT1SRD
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50052440
PNG
(CHEMBL104647 | Phenyl-acetic acid (1aR,1bS,4aR,7aS...)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O |t:10,41|
Show InChI InChI=1S/C39H44O11/c1-21-14-30-37(45,34(21)44)19-26(20-48-31(42)18-25-12-13-28(41)29(16-25)47-6)15-27-33-36(4,5)39(33,50-23(3)40)35(22(2)38(27,30)46)49-32(43)17-24-10-8-7-9-11-24/h7-16,22,27,30,33,35,41,45-46H,17-20H2,1-6H3/t22-,27+,30-,33?,35-,37-,38-,39-/m1/s1
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600n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX binding from Vanilloid receptor of rat dorsal Root Ganglion (DRG) membranes


J Med Chem 39: 3123-31 (1996)


Article DOI: 10.1021/jm960063l
BindingDB Entry DOI: 10.7270/Q2VT1SRD
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50052440
PNG
(CHEMBL104647 | Phenyl-acetic acid (1aR,1bS,4aR,7aS...)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O |t:10,41|
Show InChI InChI=1S/C39H44O11/c1-21-14-30-37(45,34(21)44)19-26(20-48-31(42)18-25-12-13-28(41)29(16-25)47-6)15-27-33-36(4,5)39(33,50-23(3)40)35(22(2)38(27,30)46)49-32(43)17-24-10-8-7-9-11-24/h7-16,22,27,30,33,35,41,45-46H,17-20H2,1-6H3/t22-,27+,30-,33?,35-,37-,38-,39-/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]- RTX binding to vanilloid receptor of rat urinary bladder


J Med Chem 39: 3123-31 (1996)


Article DOI: 10.1021/jm960063l
BindingDB Entry DOI: 10.7270/Q2VT1SRD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50052440
PNG
(CHEMBL104647 | Phenyl-acetic acid (1aR,1bS,4aR,7aS...)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O |t:10,41|
Show InChI InChI=1S/C39H44O11/c1-21-14-30-37(45,34(21)44)19-26(20-48-31(42)18-25-12-13-28(41)29(16-25)47-6)15-27-33-36(4,5)39(33,50-23(3)40)35(22(2)38(27,30)46)49-32(43)17-24-10-8-7-9-11-24/h7-16,22,27,30,33,35,41,45-46H,17-20H2,1-6H3/t22-,27+,30-,33?,35-,37-,38-,39-/m1/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]- RTX binding to Vanilloid receptors from pig spinal cord


J Med Chem 39: 3123-31 (1996)


Article DOI: 10.1021/jm960063l
BindingDB Entry DOI: 10.7270/Q2VT1SRD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50052440
PNG
(CHEMBL104647 | Phenyl-acetic acid (1aR,1bS,4aR,7aS...)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O |t:10,41|
Show InChI InChI=1S/C39H44O11/c1-21-14-30-37(45,34(21)44)19-26(20-48-31(42)18-25-12-13-28(41)29(16-25)47-6)15-27-33-36(4,5)39(33,50-23(3)40)35(22(2)38(27,30)46)49-32(43)17-24-10-8-7-9-11-24/h7-16,22,27,30,33,35,41,45-46H,17-20H2,1-6H3/t22-,27+,30-,33?,35-,37-,38-,39-/m1/s1
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6.40E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]- RTX binding to Vanilloid receptors from human spinal cord


J Med Chem 39: 3123-31 (1996)


Article DOI: 10.1021/jm960063l
BindingDB Entry DOI: 10.7270/Q2VT1SRD
More data for this
Ligand-Target Pair