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BDBM50052442 (4-Hydroxy-3-methoxy-phenyl)-acetic acid (2R,3S,3aR,5R,5aR,8bR,11aR)-3b-benzyloxy-11a-hydroxy-5a-isopropenyl-2,4-dimethyl-1-oxo-1,3a,3b,4,5,5a,8a,8b,11,11a-decahydro-6,8-dioxa-indeno[5,4-e]azulen-10-ylmethyl ester::13-benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-(1R,2S,6R,10S,11R,13S,15R,17R)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-ylmethyl 2-(4-hydroxy-3-methoxyphenyl)acetate::13-benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-(1R,2S,6R,10S,11R,15R,17R)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-ylmethyl 2-(4-hydroxy-3-methoxyphenyl)acetate::13-benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-(2S,6R,10S,11R,15R,17R)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-ylmethyl 2-(4-hydroxy-3-methoxyphenyl)acetate::CHEMBL448382::RESINIFERATOXIN::Resiniferatoxin(RTX)::resinferatoxin

SMILES: COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O

InChI Key: InChIKey=DSDNAKHZNJAGHN-MXTYGGKSSA-N

Data: 3 KI  1 IC50

PDB links: 6 PDB IDs match this monomer.

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 4 hits for monomerid = 50052442   
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))
BDBM50052442
PNG
((4-Hydroxy-3-methoxy-phenyl)-acetic acid (2R,3S,3a...)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O |r,t:10,35,THB:23:15:26.25.24:12|
Show InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro binding to Rat Vanilloid receptor 1 (VR1) expressing CHO cells compared to capsacin


J Med Chem 46: 3116-26 (2003)


Article DOI: 10.1021/jm030089u
BindingDB Entry DOI: 10.7270/Q2SB4551
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50052442
PNG
((4-Hydroxy-3-methoxy-phenyl)-acetic acid (2R,3S,3a...)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O |r,t:10,35,THB:23:15:26.25.24:12|
Show InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
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14n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant TRPV1


Bioorg Med Chem Lett 20: 7137-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.023
BindingDB Entry DOI: 10.7270/Q29W0FQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50052442
PNG
((4-Hydroxy-3-methoxy-phenyl)-acetic acid (2R,3S,3a...)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O |r,t:10,35,THB:23:15:26.25.24:12|
Show InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
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23n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-RTX binding from vanilloid receptor


Bioorg Med Chem Lett 5: 1331-1334 (1995)


Article DOI: 10.1016/0960-894X(95)00217-H
BindingDB Entry DOI: 10.7270/Q2CJ8DFC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50052442
PNG
((4-Hydroxy-3-methoxy-phenyl)-acetic acid (2R,3S,3a...)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O |r,t:10,35,THB:23:15:26.25.24:12|
Show InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to rat TRPV1


Bioorg Med Chem Lett 20: 7137-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.023
BindingDB Entry DOI: 10.7270/Q29W0FQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)