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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 438.6
BDBM50079826
Wt: 438.6
BDBM50079831
Wt: 436.6
BDBM50079833
Wt: 436.6
BDBM50079834
Wt: 448.6
BDBM50079837
Wt: 478.7
BDBM50079841
Wt: 466.6
BDBM50079842
Wt: 466.6
BDBM50079843
Wt: 464.6
BDBM50079847
Wt: 466.7
BDBM50079848
Wt: 478.7
BDBM50079849
Wt: 437.6
BDBM50079851
Wt: 478.7
BDBM50079852
Wt: 450.7
BDBM50079853
Wt: 452.6
BDBM50079854
Displayed 1 to 15 (of 34 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 17 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
MHC class II


(Rattus norvegicus)
BDBM50079854
PNG
((S)-2-(3-Cyclohexyl-propylamino)-pentanoic acid [(...)
Show SMILES CCC[C@H](NCCCC1CCCCC1)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C25H48N4O3/c1-5-11-20(27-16-10-15-19-13-8-7-9-14-19)24(31)28-21(12-6-2)25(32)29-22(23(26)30)17-18(3)4/h18-22,27H,5-17H2,1-4H3,(H2,26,30)(H,28,31)(H,29,32)/t20-,21-,22-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2115-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2J67G3F
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079848
PNG
((S)-2-(3-Cyclohexyl-propylamino)-2-methyl-pentanoi...)
Show SMILES CCC[C@H](NC(=O)[C@](C)(CCC)NCCCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C26H50N4O3/c1-6-12-21(24(32)29-22(23(27)31)18-19(3)4)30-25(33)26(5,16-7-2)28-17-11-15-20-13-9-8-10-14-20/h19-22,28H,6-18H2,1-5H3,(H2,27,31)(H,29,32)(H,30,33)/t21-,22-,26-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2115-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2J67G3F
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079826
PNG
((S)-2-{(S)-2-[2-(3-Cyclohexyl-propylamino)-2-methy...)
Show SMILES CCC[C@H](NC(=O)C(C)(C)NCCCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C24H46N4O3/c1-6-11-19(22(30)27-20(21(25)29)16-17(2)3)28-23(31)24(4,5)26-15-10-14-18-12-8-7-9-13-18/h17-20,26H,6-16H2,1-5H3,(H2,25,29)(H,27,30)(H,28,31)/t19-,20-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079837
PNG
((S)-2-[(R)-3-((E)-3-Cycloheptyl-allylamino)-2-oxo-...)
Show SMILES CCC[C@H](N1CC[C@@H](NC\C=C\C2CCCCCC2)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C25H44N4O3/c1-4-10-22(24(31)28-21(23(26)30)17-18(2)3)29-16-14-20(25(29)32)27-15-9-13-19-11-7-5-6-8-12-19/h9,13,18-22,27H,4-8,10-12,14-17H2,1-3H3,(H2,26,30)(H,28,31)/b13-9+/t20-,21+,22+/m1/s1
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n/an/a 340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079833
PNG
((S)-2-[(R)-3-(3-Cyclohexyl-propylamino)-2-oxo-pyrr...)
Show SMILES CCC[C@H](N1CC[C@@H](NCCCC2CCCCC2)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C24H44N4O3/c1-4-9-21(23(30)27-20(22(25)29)16-17(2)3)28-15-13-19(24(28)31)26-14-8-12-18-10-6-5-7-11-18/h17-21,26H,4-16H2,1-3H3,(H2,25,29)(H,27,30)/t19-,20+,21+/m1/s1
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n/an/a 760n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079833
PNG
((S)-2-[(R)-3-(3-Cyclohexyl-propylamino)-2-oxo-pyrr...)
Show SMILES CCC[C@H](N1CC[C@@H](NCCCC2CCCCC2)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C24H44N4O3/c1-4-9-21(23(30)27-20(22(25)29)16-17(2)3)28-15-13-19(24(28)31)26-14-8-12-18-10-6-5-7-11-18/h17-21,26H,4-16H2,1-3H3,(H2,25,29)(H,27,30)/t19-,20+,21+/m1/s1
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n/an/a 760n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2115-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2J67G3F
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079842
PNG
(CHEMBL292053 | N-Butyl-N'-{(S)-2-[(R)-3-(3-cyclohe...)
Show SMILES CCCCN(NC(=O)[C@H](CCC)N1CC[C@@H](NCCCC2CCCCC2)C1=O)C(=O)OCC
Show InChI InChI=1S/C25H46N4O4/c1-4-7-18-29(25(32)33-6-3)27-23(30)22(12-5-2)28-19-16-21(24(28)31)26-17-11-15-20-13-9-8-10-14-20/h20-22,26H,4-19H2,1-3H3,(H,27,30)/t21-,22+/m1/s1
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n/an/a 780n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2115-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2J67G3F
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079847
PNG
(1-(3-Cyclohexyl-propylamino)-cyclopentanecarboxyli...)
Show SMILES CCC[C@H](NC(=O)C1(CCCC1)NCCCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C26H48N4O3/c1-4-11-21(24(32)29-22(23(27)31)18-19(2)3)30-25(33)26(15-8-9-16-26)28-17-10-14-20-12-6-5-7-13-20/h19-22,28H,4-18H2,1-3H3,(H2,27,31)(H,29,32)(H,30,33)/t21-,22-/m0/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2115-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2J67G3F
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079852
PNG
((S)-2-[(S)-3-(3-Cyclohexyl-propylamino)-2-oxo-3-pr...)
Show SMILES CCC[C@H](N1CC[C@](CCC)(NCCCC2CCCCC2)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C27H50N4O3/c1-5-11-23(25(33)30-22(24(28)32)19-20(3)4)31-18-16-27(15-6-2,26(31)34)29-17-10-14-21-12-8-7-9-13-21/h20-23,29H,5-19H2,1-4H3,(H2,28,32)(H,30,33)/t22-,23-,27-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2115-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2J67G3F
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079843
PNG
(CHEMBL68009 | N'-{(S)-2-[(R)-3-(3-Cyclohexyl-propy...)
Show SMILES CCC[C@H](N1CC[C@@H](NCCCC2CCCCC2)C1=O)C(=O)NN(CC(C)C)C(=O)OCC
Show InChI InChI=1S/C25H46N4O4/c1-5-11-22(23(30)27-29(18-19(3)4)25(32)33-6-2)28-17-15-21(24(28)31)26-16-10-14-20-12-8-7-9-13-20/h19-22,26H,5-18H2,1-4H3,(H,27,30)/t21-,22+/m1/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2115-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2J67G3F
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079834
PNG
((S)-2-[(S)-3-(3-Cyclohexyl-propylamino)-2-oxo-pyrr...)
Show SMILES CCC[C@H](N1CC[C@H](NCCCC2CCCCC2)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C24H44N4O3/c1-4-9-21(23(30)27-20(22(25)29)16-17(2)3)28-15-13-19(24(28)31)26-14-8-12-18-10-6-5-7-11-18/h17-21,26H,4-16H2,1-3H3,(H2,25,29)(H,27,30)/t19-,20-,21-/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079834
PNG
((S)-2-[(S)-3-(3-Cyclohexyl-propylamino)-2-oxo-pyrr...)
Show SMILES CCC[C@H](N1CC[C@H](NCCCC2CCCCC2)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C24H44N4O3/c1-4-9-21(23(30)27-20(22(25)29)16-17(2)3)28-15-13-19(24(28)31)26-14-8-12-18-10-6-5-7-11-18/h17-21,26H,4-16H2,1-3H3,(H2,25,29)(H,27,30)/t19-,20-,21-/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2115-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2J67G3F
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079851
PNG
(CHEMBL441797 | N'-{(S)-2-[(R)-3-(3-Cyclohexyl-prop...)
Show SMILES CCC[C@H](N1CC[C@@H](NCCCC2CCCCC2)C1=O)C(=O)NN(CC(C)C)C(N)=O
Show InChI InChI=1S/C23H43N5O3/c1-4-9-20(21(29)26-28(23(24)31)16-17(2)3)27-15-13-19(22(27)30)25-14-8-12-18-10-6-5-7-11-18/h17-20,25H,4-16H2,1-3H3,(H2,24,31)(H,26,29)/t19-,20+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2115-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2J67G3F
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079841
PNG
((R)-2-[(S)-3-(3-Cyclohexyl-propylamino)-2-oxo-3-pr...)
Show SMILES CCC[C@@H](N1CC[C@](CCC)(NCCCC2CCCCC2)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C27H50N4O3/c1-5-11-23(25(33)30-22(24(28)32)19-20(3)4)31-18-16-27(15-6-2,26(31)34)29-17-10-14-21-12-8-7-9-13-21/h20-23,29H,5-19H2,1-4H3,(H2,28,32)(H,30,33)/t22-,23+,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2115-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2J67G3F
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079853
PNG
((S)-2-[(R)-3-(3-Cyclohexyl-propylamino)-2-oxo-pyrr...)
Show SMILES CCCCN(CCCC)NC(=O)[C@H](CCC)N1CC[C@@H](NCCCC2CCCCC2)C1=O
Show InChI InChI=1S/C26H50N4O2/c1-4-7-19-29(20-8-5-2)28-25(31)24(13-6-3)30-21-17-23(26(30)32)27-18-12-16-22-14-10-9-11-15-22/h22-24,27H,4-21H2,1-3H3,(H,28,31)/t23-,24+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2115-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2J67G3F
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079831
PNG
((S)-2-{(S)-2-[(R)-2-(3-Cyclohexyl-propylamino)-but...)
Show SMILES CCC[C@H](NC(=O)[C@@H](CC)NCCCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C24H46N4O3/c1-5-11-20(24(31)28-21(22(25)29)16-17(3)4)27-23(30)19(6-2)26-15-10-14-18-12-8-7-9-13-18/h17-21,26H,5-16H2,1-4H3,(H2,25,29)(H,27,30)(H,28,31)/t19-,20+,21+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079849
PNG
((R)-2-[(R)-3-(3-Cyclohexyl-propylamino)-2-oxo-3-pr...)
Show SMILES CCC[C@@H](N1CC[C@@](CCC)(NCCCC2CCCCC2)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C27H50N4O3/c1-5-11-23(25(33)30-22(24(28)32)19-20(3)4)31-18-16-27(15-6-2,26(31)34)29-17-10-14-21-12-8-7-9-13-21/h20-23,29H,5-19H2,1-4H3,(H2,28,32)(H,30,33)/t22-,23+,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2115-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2J67G3F
More data for this
Ligand-Target Pair