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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50029915   
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
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289247
PNG
((S)-2-((S)-3-Carbamoyl-2-{(S)-2-[((R)-2-ethoxycarb...)
Show SMILES CCOC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C32H46N8O8/c1-5-48-32(47)38-23(16-19-12-13-20-9-6-7-10-21(20)15-19)29(44)40(4)24(11-8-14-36-31(34)35)28(43)37-22(17-25(33)41)27(42)39-26(18(2)3)30(45)46/h6-7,9-10,12-13,15,18,22-24,26H,5,8,11,14,16-17H2,1-4H3,(H2,33,41)(H,37,43)(H,38,47)(H,39,42)(H,45,46)(H4,34,35,36)/t22-,23+,24-,26-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289278
PNG
((S)-2-[(S)-3-Carbamoyl-2-((S)-2-{[(R)-2-ethoxycarb...)
Show SMILES CCOC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C28H44N8O9/c1-5-45-28(44)34-19(13-16-8-10-17(37)11-9-16)25(41)36(4)20(7-6-12-32-27(30)31)24(40)33-18(14-21(29)38)23(39)35-22(15(2)3)26(42)43/h8-11,15,18-20,22,37H,5-7,12-14H2,1-4H3,(H2,29,38)(H,33,40)(H,34,44)(H,35,39)(H,42,43)(H4,30,31,32)/t18-,19+,20-,22-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289271
PNG
(CHEMBL77558 | [(R)-1-{(S)-1-[(S)-1-((S)-1-Carbamoy...)
Show SMILES CCOC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C26H40ClN5O6/c1-7-38-26(37)31-20(13-17-8-10-18(27)11-9-17)24(35)32-21(15(4)5)25(36)29-16(6)23(34)30-19(22(28)33)12-14(2)3/h8-11,14-16,19-21H,7,12-13H2,1-6H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,37)(H,32,35)/t16-,19-,20+,21-/m0/s1
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n/an/a 73n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289276
PNG
((1-{2-Methyl-1-[1-(2-oxo-azepan-3-ylcarbamoyl)-eth...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]1CCCCNC1=O
Show InChI InChI=1S/C26H39N5O6/c1-5-37-26(36)30-20(15-18-11-7-6-8-12-18)24(34)31-21(16(2)3)25(35)28-17(4)22(32)29-19-13-9-10-14-27-23(19)33/h6-8,11-12,16-17,19-21H,5,9-10,13-15H2,1-4H3,(H,27,33)(H,28,35)(H,29,32)(H,30,36)(H,31,34)/t17-,19-,20-,21-/m0/s1
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n/an/a 82n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289267
PNG
(((R)-2-Benzo[b]thiophen-3-yl-1-{(S)-1-[(S)-1-((S)-...)
Show SMILES CCOC(=O)N[C@H](Cc1csc2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C28H41N5O6S/c1-7-39-28(38)32-21(13-18-14-40-22-11-9-8-10-19(18)22)26(36)33-23(16(4)5)27(37)30-17(6)25(35)31-20(24(29)34)12-15(2)3/h8-11,14-17,20-21,23H,7,12-13H2,1-6H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,38)(H,33,36)/t17-,20-,21+,23-/m0/s1
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n/an/a 85n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289261
PNG
(Acetic acid ((S)-1-{(S)-1-[(S)-1-((S)-1-carbamoyl-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)COC(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C27H41N5O7/c1-15(2)12-20(24(28)35)31-25(36)17(5)29-27(38)23(16(3)4)32-26(37)21(13-19-10-8-7-9-11-19)30-22(34)14-39-18(6)33/h7-11,15-17,20-21,23H,12-14H2,1-6H3,(H2,28,35)(H,29,38)(H,30,34)(H,31,36)(H,32,37)/t17-,20-,21-,23-/m0/s1
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n/an/a 390n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289269
PNG
(((S)-1-{(S)-5-Amino-1-[(S)-1-((S)-1-carbamoyl-pent...)
Show SMILES CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(N)=O
Show InChI InChI=1S/C27H44N6O6/c1-4-6-14-20(23(29)34)31-24(35)18(3)30-25(36)21(15-10-11-16-28)32-26(37)22(33-27(38)39-5-2)17-19-12-8-7-9-13-19/h7-9,12-13,18,20-22H,4-6,10-11,14-17,28H2,1-3H3,(H2,29,34)(H,30,36)(H,31,35)(H,32,37)(H,33,38)/t18-,20-,21-,22-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289274
PNG
(CHEMBL309610 | [(R)-1-{(S)-1-[(S)-1-((S)-1-Carbamo...)
Show SMILES CCOC(=O)N[C@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C26H40N6O8/c1-7-40-26(37)30-20(13-17-8-10-18(11-9-17)32(38)39)24(35)31-21(15(4)5)25(36)28-16(6)23(34)29-19(22(27)33)12-14(2)3/h8-11,14-16,19-21H,7,12-13H2,1-6H3,(H2,27,33)(H,28,36)(H,29,34)(H,30,37)(H,31,35)/t16-,19-,20+,21-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289260
PNG
((S)-4-Methyl-2-((S)-2-{(S)-3-methyl-2-[(S)-3-pheny...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)C(C)C)C(N)=O
Show InChI InChI=1S/C30H43N5O6S/c1-18(2)16-24(27(31)36)33-28(37)21(6)32-30(39)26(19(3)4)34-29(38)25(17-22-10-8-7-9-11-22)35-42(40,41)23-14-12-20(5)13-15-23/h7-15,18-19,21,24-26,35H,16-17H2,1-6H3,(H2,31,36)(H,32,39)(H,33,37)(H,34,38)/t21-,24-,25-,26-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289266
PNG
(6-Amino-hexanoic acid (1-{(S)-1-[1-((S)-(S)-1-carb...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(C)C)C(N)=O
Show InChI InChI=1S/C29H48N6O5/c1-18(2)16-22(26(31)37)34-27(38)20(5)32-29(40)25(19(3)4)35-28(39)23(17-21-12-8-6-9-13-21)33-24(36)14-10-7-11-15-30/h6,8-9,12-13,18-20,22-23,25H,7,10-11,14-17,30H2,1-5H3,(H2,31,37)(H,32,40)(H,33,36)(H,34,38)(H,35,39)/t20-,22-,23-,25-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289287
PNG
(((S)-1-{(S)-5-Amino-1-[(S)-1-(1-carbamoyl-cyclopen...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NC1(CCCC1)C(N)=O
Show InChI InChI=1S/C27H42N6O6/c1-3-39-26(38)32-21(17-19-11-5-4-6-12-19)24(36)31-20(13-7-10-16-28)23(35)30-18(2)22(34)33-27(25(29)37)14-8-9-15-27/h4-6,11-12,18,20-21H,3,7-10,13-17,28H2,1-2H3,(H2,29,37)(H,30,35)(H,31,36)(H,32,38)(H,33,34)/t18-,20-,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289255
PNG
(((R)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CCOC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C27H43N5O6/c1-7-38-27(37)31-20(14-13-19-11-9-8-10-12-19)25(35)32-22(17(4)5)26(36)29-18(6)24(34)30-21(23(28)33)15-16(2)3/h8-12,16-18,20-22H,7,13-15H2,1-6H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,37)(H,32,35)/t18-,20+,21-,22-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289288
PNG
(((R)-3-Benzylsulfanyl-1-{1-[1-(1-carbamoyl-3-methy...)
Show SMILES CCOC(=O)N[C@H](CCSCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C28H45N5O6S/c1-7-39-28(38)32-21(13-14-40-16-20-11-9-8-10-12-20)26(36)33-23(18(4)5)27(37)30-19(6)25(35)31-22(24(29)34)15-17(2)3/h8-12,17-19,21-23H,7,13-16H2,1-6H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,38)(H,33,36)/t19-,21+,22-,23-/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289253
PNG
(((R)-2-(4-Amino-phenyl)-1-{(S)-1-[(S)-1-((S)-1-car...)
Show SMILES CCOC(=O)N[C@H](Cc1ccc(N)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C26H42N6O6/c1-7-38-26(37)31-20(13-17-8-10-18(27)11-9-17)24(35)32-21(15(4)5)25(36)29-16(6)23(34)30-19(22(28)33)12-14(2)3/h8-11,14-16,19-21H,7,12-13,27H2,1-6H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,37)(H,32,35)/t16-,19-,20+,21-/m0/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289285
PNG
(((S)-2-Benzylsulfanyl-1-{(S)-1-[(S)-1-((S)-1-carba...)
Show SMILES CCOC(=O)N[C@H](CSCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C27H43N5O6S/c1-7-38-27(37)31-21(15-39-14-19-11-9-8-10-12-19)25(35)32-22(17(4)5)26(36)29-18(6)24(34)30-20(23(28)33)13-16(2)3/h8-12,16-18,20-22H,7,13-15H2,1-6H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,37)(H,32,35)/t18-,20-,21+,22-/m0/s1
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PC sid
UniChem
Article
n/an/a 7.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289277
PNG
((S)-4-Methyl-2-{(S)-2-[(S)-3-methyl-2-((S)-2-penta...)
Show SMILES CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C28H45N5O5/c1-7-8-14-23(34)31-22(16-20-12-10-9-11-13-20)27(37)33-24(18(4)5)28(38)30-19(6)26(36)32-21(25(29)35)15-17(2)3/h9-13,17-19,21-22,24H,7-8,14-16H2,1-6H3,(H2,29,35)(H,30,38)(H,31,34)(H,32,36)(H,33,37)/t19-,21-,22-,24-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289259
PNG
(((S)-1-{(S)-5-Amino-1-[(S)-1-((S)-1-carbamoyl-2-th...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cccs1)C(N)=O
Show InChI InChI=1S/C28H40N6O6S/c1-3-40-28(39)34-23(16-19-10-5-4-6-11-19)27(38)32-21(13-7-8-14-29)26(37)31-18(2)25(36)33-22(24(30)35)17-20-12-9-15-41-20/h4-6,9-12,15,18,21-23H,3,7-8,13-14,16-17,29H2,1-2H3,(H2,30,35)(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,21-,22-,23-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289249
PNG
(((S)-1-{(S)-5-Amino-1-[(S)-1-(1-carbamoyl-1-methyl...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(N)=O
Show InChI InChI=1S/C25H40N6O6/c1-5-37-24(36)30-19(15-17-11-7-6-8-12-17)22(34)29-18(13-9-10-14-26)21(33)28-16(2)20(32)31-25(3,4)23(27)35/h6-8,11-12,16,18-19H,5,9-10,13-15,26H2,1-4H3,(H2,27,35)(H,28,33)(H,29,34)(H,30,36)(H,31,32)/t16-,18-,19-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289268
PNG
(((S)-3-Benzylsulfanyl-1-{(S)-1-[(S)-1-((S)-1-carba...)
Show SMILES CCOC(=O)N[C@@H](CCSCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C28H45N5O6S/c1-7-39-28(38)32-21(13-14-40-16-20-11-9-8-10-12-20)26(36)33-23(18(4)5)27(37)30-19(6)25(35)31-22(24(29)34)15-17(2)3/h8-12,17-19,21-23H,7,13-16H2,1-6H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,38)(H,33,36)/t19-,21-,22-,23-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289273
PNG
(((S)-1-{(S)-5-Amino-1-[(S)-1-((S)-4-amino-1-carbam...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(N)=O
Show InChI InChI=1S/C26H43N7O6/c1-3-39-26(38)33-21(16-18-10-5-4-6-11-18)25(37)32-20(12-7-8-14-27)24(36)30-17(2)23(35)31-19(22(29)34)13-9-15-28/h4-6,10-11,17,19-21H,3,7-9,12-16,27-28H2,1-2H3,(H2,29,34)(H,30,36)(H,31,35)(H,32,37)(H,33,38)/t17-,19-,20-,21-/m0/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair