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5 similar compounds to monomer 67390

Compile data set for download or QSAR
Wt: 586.6
BDBM91298
Wt: 586.6
BDBM94074
Wt: 586.6
BDBM94075
Wt: 614.7
BDBM113929
Wt: 586.6
BDBM114123

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 91298,94074,94075,113929,114123   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
corticotropin releasing factor-binding protein


(Homo sapiens (Human))
BDBM91298
PNG
(2-[(2R,6S,8E,12S)-12-[(4-fluorophenyl)methyl]-5,13...)
Show SMILES OCCN(Cc1ccccc1)C(=O)C[C@@H]1C\C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](CNC1=O)c1ccccc1
Show InChI InChI=1S/C35H39FN2O5/c36-31-18-16-26(17-19-31)22-30-15-9-3-8-14-29(23-33(40)38(20-21-39)25-27-10-4-1-5-11-27)34(41)37-24-32(43-35(30)42)28-12-6-2-7-13-28/h1-8,10-13,16-19,29-30,32,39H,9,14-15,20-25H2,(H,37,41)/b8-3+/t29-,30-,32-/m0/s1
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n/an/an/an/a>5.30E+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 (2012)


BindingDB Entry DOI: 10.7270/Q2VX0F3D
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 5 isoform 1


(Homo sapiens (Human))
BDBM94074
PNG
(2-[(2S,6S,8E,12S)-12-[(4-fluorophenyl)methyl]-5,13...)
Show SMILES OCCN(Cc1ccccc1)C(=O)C[C@@H]1C\C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](CNC1=O)c1ccccc1
Show InChI InChI=1S/C35H39FN2O5/c36-31-18-16-26(17-19-31)22-30-15-9-3-8-14-29(23-33(40)38(20-21-39)25-27-10-4-1-5-11-27)34(41)37-24-32(43-35(30)42)28-12-6-2-7-13-28/h1-8,10-13,16-19,29-30,32,39H,9,14-15,20-25H2,(H,37,41)/b8-3+/t29-,30-,32+/m0/s1
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n/an/a 1.45E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2S1814B
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 5 isoform 1


(Homo sapiens (Human))
BDBM94075
PNG
(2-[(2R,6R,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13...)
Show SMILES OCCN(Cc1ccccc1)C(=O)C[C@H]1C\C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](CNC1=O)c1ccccc1
Show InChI InChI=1S/C35H39FN2O5/c36-31-18-16-26(17-19-31)22-30-15-9-3-8-14-29(23-33(40)38(20-21-39)25-27-10-4-1-5-11-27)34(41)37-24-32(43-35(30)42)28-12-6-2-7-13-28/h1-8,10-13,16-19,29-30,32,39H,9,14-15,20-25H2,(H,37,41)/b8-3+/t29-,30-,32+/m1/s1
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n/an/a 1.69E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2S1814B
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM114123
PNG
(2-[(2S,6R,8Z,12S)-12-[(4-fluorophenyl)methyl]-5,13...)
Show SMILES OC[C@H](Cc1ccccc1)NC(=O)C[C@H]1C\C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](CNC1=O)c1ccccc1
Show InChI InChI=1S/C35H39FN2O5/c36-30-18-16-26(17-19-30)20-29-15-9-3-8-14-28(22-33(40)38-31(24-39)21-25-10-4-1-5-11-25)34(41)37-23-32(43-35(29)42)27-12-6-2-7-13-27/h1-8,10-13,16-19,28-29,31-32,39H,9,14-15,20-24H2,(H,37,41)(H,38,40)/b8-3-/t28-,29+,31+,32-/m1/s1
PDB
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n/an/a 6.95E+4n/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: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q21J98DJ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM113929
PNG
((2S)-2-(4-fluorobenzyl)hex-5-enoic acid [(1S)-2-[[...)
Show SMILES OCCN(Cc1ccccc1)C(=O)C[C@@H](CC=C)C(=O)NC[C@@H](OC(=O)[C@@H](CCC=C)Cc1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C37H43FN2O5/c1-3-5-15-32(24-28-18-20-33(38)21-19-28)37(44)45-34(30-16-10-7-11-17-30)26-39-36(43)31(12-4-2)25-35(42)40(22-23-41)27-29-13-8-6-9-14-29/h3-4,6-11,13-14,16-21,31-32,34,41H,1-2,5,12,15,22-27H2,(H,39,43)/t31-,32+,34-/m1/s1
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n/an/a 1.22E+4n/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: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2930RT9
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM114123
PNG
(2-[(2S,6R,8Z,12S)-12-[(4-fluorophenyl)methyl]-5,13...)
Show SMILES OC[C@H](Cc1ccccc1)NC(=O)C[C@H]1C\C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](CNC1=O)c1ccccc1
Show InChI InChI=1S/C35H39FN2O5/c36-30-18-16-26(17-19-30)20-29-15-9-3-8-14-28(22-33(40)38-31(24-39)21-25-10-4-1-5-11-25)34(41)37-23-32(43-35(29)42)27-12-6-2-7-13-27/h1-8,10-13,16-19,28-29,31-32,39H,9,14-15,20-24H2,(H,37,41)(H,38,40)/b8-3-/t28-,29+,31+,32-/m1/s1
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n/an/a 6.95E+4n/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: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q25B013C
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM113929
PNG
((2S)-2-(4-fluorobenzyl)hex-5-enoic acid [(1S)-2-[[...)
Show SMILES OCCN(Cc1ccccc1)C(=O)C[C@@H](CC=C)C(=O)NC[C@@H](OC(=O)[C@@H](CCC=C)Cc1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C37H43FN2O5/c1-3-5-15-32(24-28-18-20-33(38)21-19-28)37(44)45-34(30-16-10-7-11-17-30)26-39-36(43)31(12-4-2)25-35(42)40(22-23-41)27-29-13-8-6-9-14-29/h3-4,6-11,13-14,16-21,31-32,34,41H,1-2,5,12,15,22-27H2,(H,39,43)/t31-,32+,34-/m1/s1
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n/an/a 6.95E+4n/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: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair