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BDBM54809 (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(1S)-1-(1H-indol-3-ylmethyl)-2-keto-2-methoxy-ethyl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propionic acid::(2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(1S)-1-(1H-indol-3-ylmethyl)-2-keto-2-methoxy-ethyl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propionic acid;hydrochloride::(2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxidanylidene-propan-2-yl]-1,2,3-triazol-4-yl]-5-piperazin-1-ylcarbonyl-phenyl]-1,2,3-triazol-1-yl]propanoic acid;hydrochloride::(2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-4-triazolyl]-5-[oxo(1-piperazinyl)methyl]phenyl]-1-triazolyl]propanoic acid;hydrochloride::(2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoic acid;hydrochloride::LU-MONO-WY-DP::MLS000560608::SMR000327514::cid_16129550

SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(nn1)-c1cc(cc(c1)-c1cn(nn1)[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N1CCNCC1

InChI Key: InChIKey=XHYTYDLOOKTKLL-LQJZCPKCSA-N

Data: 4 IC50  3 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 7 hits for monomerid = 54809   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM54809
PNG
((2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(1S)-1-(1H-in...)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(nn1)-c1cc(cc(c1)-c1cn(nn1)[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N1CCNCC1
Show InChI InChI=1S/C36H35N9O6/c1-51-36(50)33(18-26-19-38-29-5-3-2-4-28(26)29)45-21-31(40-42-45)24-15-23(16-25(17-24)34(47)43-12-10-37-11-13-43)30-20-44(41-39-30)32(35(48)49)14-22-6-8-27(46)9-7-22/h2-9,15-17,19-21,32-33,37-38,46H,10-14,18H2,1H3,(H,48,49)/t32-,33-/m0/s1
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n/an/a 516n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2765CR5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM54809
PNG
((2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(1S)-1-(1H-in...)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(nn1)-c1cc(cc(c1)-c1cn(nn1)[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N1CCNCC1
Show InChI InChI=1S/C36H35N9O6/c1-51-36(50)33(18-26-19-38-29-5-3-2-4-28(26)29)45-21-31(40-42-45)24-15-23(16-25(17-24)34(47)43-12-10-37-11-13-43)30-20-44(41-39-30)32(35(48)49)14-22-6-8-27(46)9-7-22/h2-9,15-17,19-21,32-33,37-38,46H,10-14,18H2,1H3,(H,48,49)/t32-,33-/m0/s1
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20C4T6J
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM54809
PNG
((2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(1S)-1-(1H-in...)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(nn1)-c1cc(cc(c1)-c1cn(nn1)[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N1CCNCC1
Show InChI InChI=1S/C36H35N9O6/c1-51-36(50)33(18-26-19-38-29-5-3-2-4-28(26)29)45-21-31(40-42-45)24-15-23(16-25(17-24)34(47)43-12-10-37-11-13-43)30-20-44(41-39-30)32(35(48)49)14-22-6-8-27(46)9-7-22/h2-9,15-17,19-21,32-33,37-38,46H,10-14,18H2,1H3,(H,48,49)/t32-,33-/m0/s1
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Article
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n/an/a>3.20E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


Article DOI: 10.1016/j.chembiol.2013.08.005
BindingDB Entry DOI: 10.7270/Q2X63KC5
More data for this
Ligand-Target Pair
tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))
BDBM54809
PNG
((2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(1S)-1-(1H-in...)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(nn1)-c1cc(cc(c1)-c1cn(nn1)[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N1CCNCC1
Show InChI InChI=1S/C36H35N9O6/c1-51-36(50)33(18-26-19-38-29-5-3-2-4-28(26)29)45-21-31(40-42-45)24-15-23(16-25(17-24)34(47)43-12-10-37-11-13-43)30-20-44(41-39-30)32(35(48)49)14-22-6-8-27(46)9-7-22/h2-9,15-17,19-21,32-33,37-38,46H,10-14,18H2,1H3,(H,48,49)/t32-,33-/m0/s1
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n/an/a 1.28E+5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2WS8RXV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM54809
PNG
((2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(1S)-1-(1H-in...)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(nn1)-c1cc(cc(c1)-c1cn(nn1)[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N1CCNCC1
Show InChI InChI=1S/C36H35N9O6/c1-51-36(50)33(18-26-19-38-29-5-3-2-4-28(26)29)45-21-31(40-42-45)24-15-23(16-25(17-24)34(47)43-12-10-37-11-13-43)30-20-44(41-39-30)32(35(48)49)14-22-6-8-27(46)9-7-22/h2-9,15-17,19-21,32-33,37-38,46H,10-14,18H2,1H3,(H,48,49)/t32-,33-/m0/s1
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n/an/an/an/a>3.20E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2NP22WN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM54809
PNG
((2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(1S)-1-(1H-in...)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(nn1)-c1cc(cc(c1)-c1cn(nn1)[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N1CCNCC1
Show InChI InChI=1S/C36H35N9O6/c1-51-36(50)33(18-26-19-38-29-5-3-2-4-28(26)29)45-21-31(40-42-45)24-15-23(16-25(17-24)34(47)43-12-10-37-11-13-43)30-20-44(41-39-30)32(35(48)49)14-22-6-8-27(46)9-7-22/h2-9,15-17,19-21,32-33,37-38,46H,10-14,18H2,1H3,(H,48,49)/t32-,33-/m0/s1
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n/an/an/an/a>3.20E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HX1B4W
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM54809
PNG
((2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(1S)-1-(1H-in...)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(nn1)-c1cc(cc(c1)-c1cn(nn1)[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N1CCNCC1
Show InChI InChI=1S/C36H35N9O6/c1-51-36(50)33(18-26-19-38-29-5-3-2-4-28(26)29)45-21-31(40-42-45)24-15-23(16-25(17-24)34(47)43-12-10-37-11-13-43)30-20-44(41-39-30)32(35(48)49)14-22-6-8-27(46)9-7-22/h2-9,15-17,19-21,32-33,37-38,46H,10-14,18H2,1H3,(H,48,49)/t32-,33-/m0/s1
PDB

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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SF2TNF
More data for this
Ligand-Target Pair