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Compile Data Set for Download or QSAR

Found 89 hits Enz. Inhib. hit(s) with all data for 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))
BDBM50079824
PNG
(((S)-1-{(S)-1-[(S)-(S)-1-(1-Carbamoyl-3-methyl-but...)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C29H48N8O6/c1-5-11-20(25(39)36-22(24(30)38)16-18(3)4)34-26(40)21(14-10-15-33-28(31)32)35-27(41)23(37-29(42)43-6-2)17-19-12-8-7-9-13-19/h7-9,12-13,18,20-23H,5-6,10-11,14-17H2,1-4H3,(H2,30,38)(H,34,40)(H,35,41)(H,36,39)(H,37,42)(H4,31,32,33)/t20-,21-,22-,23-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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))
BDBM50289286
PNG
(((R)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
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](CC(C)C)C(N)=O
Show InChI InChI=1S/C26H47N5O6/c1-7-37-26(36)30-20(14-18-11-9-8-10-12-18)24(34)31-21(16(4)5)25(35)28-17(6)23(33)29-19(22(27)32)13-15(2)3/h15-21H,7-14H2,1-6H3,(H2,27,32)(H,28,35)(H,29,33)(H,30,36)(H,31,34)/t17-,19-,20+,21-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(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 5.30n/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
Human leukocyte antigen DR beta chain


(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 6.5n/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
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289286
PNG
(((R)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
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](CC(C)C)C(N)=O
Show InChI InChI=1S/C26H47N5O6/c1-7-37-26(36)30-20(14-18-11-9-8-10-12-18)24(34)31-21(16(4)5)25(35)28-17(6)23(33)29-19(22(27)32)13-15(2)3/h15-21H,7-14H2,1-6H3,(H2,27,32)(H,28,35)(H,29,33)(H,30,36)(H,31,34)/t17-,19-,20+,21-/m0/s1
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n/an/a 9.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(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 12n/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
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289258
PNG
((S)-2-((S)-3-Carbamoyl-2-{(S)-2-[((R)-2-ethoxycarb...)
Show SMILES CCOC(=O)N[C@H](Cc1cccc2ccccc12)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)OC
Show InChI InChI=1S/C33H48N8O8/c1-6-49-33(47)39-24(17-21-13-9-12-20-11-7-8-14-22(20)21)30(45)41(4)25(15-10-16-37-32(35)36)29(44)38-23(18-26(34)42)28(43)40-27(19(2)3)31(46)48-5/h7-9,11-14,19,23-25,27H,6,10,15-18H2,1-5H3,(H2,34,42)(H,38,44)(H,39,47)(H,40,43)(H4,35,36,37)/t23-,24+,25-,27-/m0/s1
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n/an/a 16n/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))
BDBM50289272
PNG
(CHEMBL80597 | [(R)-1-{(S)-1-[(S)-1-((S)-1-Carbamoy...)
Show SMILES CCOC(=O)N[C@H](Cc1ccc(OCC)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/C28H45N5O7/c1-8-39-20-12-10-19(11-13-20)15-22(32-28(38)40-9-2)26(36)33-23(17(5)6)27(37)30-18(7)25(35)31-21(24(29)34)14-16(3)4/h10-13,16-18,21-23H,8-9,14-15H2,1-7H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,38)(H,33,36)/t18-,21-,22+,23-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50079824
PNG
(((S)-1-{(S)-1-[(S)-(S)-1-(1-Carbamoyl-3-methyl-but...)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C29H48N8O6/c1-5-11-20(25(39)36-22(24(30)38)16-18(3)4)34-26(40)21(14-10-15-33-28(31)32)35-27(41)23(37-29(42)43-6-2)17-19-12-8-7-9-13-19/h7-9,12-13,18,20-23H,5-6,10-11,14-17H2,1-4H3,(H2,30,38)(H,34,40)(H,35,41)(H,36,39)(H,37,42)(H4,31,32,33)/t20-,21-,22-,23-/m0/s1
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n/an/a 17n/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
Human leukocyte antigen DR beta chain


(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 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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))
BDBM50289252
PNG
((S)-2-((S)-2-{(S)-2-[(S)-2-(3-Ethyl-ureido)-3-phen...)
Show SMILES CCNC(=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/C26H42N6O5/c1-7-28-26(37)31-20(14-18-11-9-8-10-12-18)24(35)32-21(16(4)5)25(36)29-17(6)23(34)30-19(22(27)33)13-15(2)3/h8-12,15-17,19-21H,7,13-14H2,1-6H3,(H2,27,33)(H,29,36)(H,30,34)(H,32,35)(H2,28,31,37)/t17-,19-,20-,21-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(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 23n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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))
BDBM50289264
PNG
((S)-4-Methyl-2-((S)-2-{(S)-3-methyl-2-[(S)-2-(4-ox...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C28H43N5O6/c1-16(2)14-21(25(29)36)32-26(37)19(6)30-28(39)24(17(3)4)33-27(38)22(15-20-10-8-7-9-11-20)31-23(35)13-12-18(5)34/h7-11,16-17,19,21-22,24H,12-15H2,1-6H3,(H2,29,36)(H,30,39)(H,31,35)(H,32,37)(H,33,38)/t19-,21-,22-,24-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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))
BDBM50289275
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
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](CC(C)C)C(N)=O
Show InChI InChI=1S/C26H41N5O6/c1-7-37-26(36)30-20(14-18-11-9-8-10-12-18)24(34)31-21(16(4)5)25(35)28-17(6)23(33)29-19(22(27)32)13-15(2)3/h8-12,15-17,19-21H,7,13-14H2,1-6H3,(H2,27,32)(H,28,35)(H,29,33)(H,30,36)(H,31,34)/t17-,19-,20-,21-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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))
BDBM50289265
PNG
((S)-2-[(S)-3-Carbamoyl-2-((S)-2-{[(R)-2-ethoxycarb...)
Show SMILES CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)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/C30H45N9O8/c1-5-47-30(46)37-21(13-17-15-35-19-10-7-6-9-18(17)19)27(43)39(4)22(11-8-12-34-29(32)33)26(42)36-20(14-23(31)40)25(41)38-24(16(2)3)28(44)45/h6-7,9-10,15-16,20-22,24,35H,5,8,11-14H2,1-4H3,(H2,31,40)(H,36,42)(H,37,46)(H,38,41)(H,44,45)(H4,32,33,34)/t20-,21+,22-,24-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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))
BDBM50289279
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CCCCCCOC(=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/C30H49N5O6/c1-7-8-9-13-16-41-30(40)34-24(18-22-14-11-10-12-15-22)28(38)35-25(20(4)5)29(39)32-21(6)27(37)33-23(26(31)36)17-19(2)3/h10-12,14-15,19-21,23-25H,7-9,13,16-18H2,1-6H3,(H2,31,36)(H,32,39)(H,33,37)(H,34,40)(H,35,38)/t21-,23-,24-,25-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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))
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))
BDBM50289257
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O
Show InChI InChI=1S/C28H45N5O6/c1-16(2)14-20(23(29)34)31-24(35)18(5)30-26(37)22(17(3)4)33-25(36)21(15-19-12-10-9-11-13-19)32-27(38)39-28(6,7)8/h9-13,16-18,20-22H,14-15H2,1-8H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,38)(H,33,36)/t18-,20-,21-,22-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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))
BDBM50289280
PNG
(CHEMBL309641 | [(R)-1-{(S)-1-[(S)-1-((S)-1-Carbamo...)
Show SMILES CCOC(=O)N[C@H](Cc1ccc(OC)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/C27H43N5O7/c1-8-39-27(37)31-21(14-18-9-11-19(38-7)12-10-18)25(35)32-22(16(4)5)26(36)29-17(6)24(34)30-20(23(28)33)13-15(2)3/h9-12,15-17,20-22H,8,13-14H2,1-7H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,37)(H,32,35)/t17-,20-,21+,22-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(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 46n/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))
BDBM50289248
PNG
(((S)-1-{(S)-5-Amino-1-[(S)-1-((S)-1-carbamoyl-3-me...)
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](CC(C)C)C(N)=O
Show InChI InChI=1S/C27H44N6O6/c1-5-39-27(38)33-22(16-19-11-7-6-8-12-19)26(37)31-20(13-9-10-14-28)25(36)30-18(4)24(35)32-21(23(29)34)15-17(2)3/h6-8,11-12,17-18,20-22H,5,9-10,13-16,28H2,1-4H3,(H2,29,34)(H,30,36)(H,31,37)(H,32,35)(H,33,38)/t18-,20-,21-,22-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289272
PNG
(CHEMBL80597 | [(R)-1-{(S)-1-[(S)-1-((S)-1-Carbamoy...)
Show SMILES CCOC(=O)N[C@H](Cc1ccc(OCC)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/C28H45N5O7/c1-8-39-20-12-10-19(11-13-20)15-22(32-28(38)40-9-2)26(36)33-23(17(5)6)27(37)30-18(7)25(35)31-21(24(29)34)14-16(3)4/h10-13,16-18,21-23H,8-9,14-15H2,1-7H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,38)(H,33,36)/t18-,21-,22+,23-/m0/s1
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n/an/a 75n/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
Human leukocyte antigen DR beta chain


(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 81n/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))
BDBM50289289
PNG
((S)-2-((S)-2-{(S)-2-[(S)-2-(2-Acetylamino-acetylam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C27H42N6O6/c1-15(2)12-20(24(28)36)32-25(37)17(5)30-27(39)23(16(3)4)33-26(38)21(13-19-10-8-7-9-11-19)31-22(35)14-29-18(6)34/h7-11,15-17,20-21,23H,12-14H2,1-6H3,(H2,28,36)(H,29,34)(H,30,39)(H,31,35)(H,32,37)(H,33,38)/t17-,20-,21-,23-/m0/s1
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n/an/a 81n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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))
BDBM50289258
PNG
((S)-2-((S)-3-Carbamoyl-2-{(S)-2-[((R)-2-ethoxycarb...)
Show SMILES CCOC(=O)N[C@H](Cc1cccc2ccccc12)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)OC
Show InChI InChI=1S/C33H48N8O8/c1-6-49-33(47)39-24(17-21-13-9-12-20-11-7-8-14-22(20)21)30(45)41(4)25(15-10-16-37-32(35)36)29(44)38-23(18-26(34)42)28(43)40-27(19(2)3)31(46)48-5/h7-9,11-14,19,23-25,27H,6,10,15-18H2,1-5H3,(H2,34,42)(H,38,44)(H,39,47)(H,40,43)(H4,35,36,37)/t23-,24+,25-,27-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(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 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(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 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(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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TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(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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TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289280
PNG
(CHEMBL309641 | [(R)-1-{(S)-1-[(S)-1-((S)-1-Carbamo...)
Show SMILES CCOC(=O)N[C@H](Cc1ccc(OC)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/C27H43N5O7/c1-8-39-27(37)31-21(14-18-9-11-19(38-7)12-10-18)25(35)32-22(16(4)5)26(36)29-17(6)24(34)30-20(23(28)33)13-15(2)3/h9-12,15-17,20-22H,8,13-14H2,1-7H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,37)(H,32,35)/t17-,20-,21+,22-/m0/s1
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TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(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 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration to the endothelin A receptor expressed in LtK cells


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))
BDBM50289251
PNG
(((S)-1-{(S)-5-Amino-1-[(S)-1-((S)-1-carbamoyl-3-me...)
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](CCSC)C(N)=O
Show InChI InChI=1S/C26H42N6O6S/c1-4-38-26(37)32-21(16-18-10-6-5-7-11-18)25(36)31-20(12-8-9-14-27)24(35)29-17(2)23(34)30-19(22(28)33)13-15-39-3/h5-7,10-11,17,19-21H,4,8-9,12-16,27H2,1-3H3,(H2,28,33)(H,29,35)(H,30,34)(H,31,36)(H,32,37)/t17-,19-,20-,21-/m0/s1
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TBA

Curated by ChEMBL


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


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))
BDBM50289283
PNG
(Acetic acid 4-((R)-2-{(S)-1-[(S)-1-((S)-1-carbamoy...)
Show SMILES CCOC(=O)N[C@H](Cc1ccc(OC(C)=O)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/C28H43N5O8/c1-8-40-28(39)32-22(14-19-9-11-20(12-10-19)41-18(7)34)26(37)33-23(16(4)5)27(38)30-17(6)25(36)31-21(24(29)35)13-15(2)3/h9-12,15-17,21-23H,8,13-14H2,1-7H3,(H2,29,35)(H,30,38)(H,31,36)(H,32,39)(H,33,37)/t17-,21-,22+,23-/m0/s1
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TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(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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TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289252
PNG
((S)-2-((S)-2-{(S)-2-[(S)-2-(3-Ethyl-ureido)-3-phen...)
Show SMILES CCNC(=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/C26H42N6O5/c1-7-28-26(37)31-20(14-18-11-9-8-10-12-18)24(35)32-21(16(4)5)25(36)29-17(6)23(34)30-19(22(27)33)13-15(2)3/h8-12,15-17,19-21H,7,13-14H2,1-6H3,(H2,27,33)(H,29,36)(H,30,34)(H,32,35)(H2,28,31,37)/t17-,19-,20-,21-/m0/s1
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n/an/a 290n/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
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289265
PNG
((S)-2-[(S)-3-Carbamoyl-2-((S)-2-{[(R)-2-ethoxycarb...)
Show SMILES CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)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/C30H45N9O8/c1-5-47-30(46)37-21(13-17-15-35-19-10-7-6-9-18(17)19)27(43)39(4)22(11-8-12-34-29(32)33)26(42)36-20(14-23(31)40)25(41)38-24(16(2)3)28(44)45/h6-7,9-10,15-16,20-22,24,35H,5,8,11-14H2,1-4H3,(H2,31,40)(H,36,42)(H,37,46)(H,38,41)(H,44,45)(H4,32,33,34)/t20-,21+,22-,24-/m0/s1
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TBA

Curated by ChEMBL


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


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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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
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289275
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
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](CC(C)C)C(N)=O
Show InChI InChI=1S/C26H41N5O6/c1-7-37-26(36)30-20(14-18-11-9-8-10-12-18)24(34)31-21(16(4)5)25(35)28-17(6)23(33)29-19(22(27)32)13-15(2)3/h8-12,15-17,19-21H,7,13-14H2,1-6H3,(H2,27,32)(H,28,35)(H,29,33)(H,30,36)(H,31,34)/t17-,19-,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
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289264
PNG
((S)-4-Methyl-2-((S)-2-{(S)-3-methyl-2-[(S)-2-(4-ox...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C28H43N5O6/c1-16(2)14-21(25(29)36)32-26(37)19(6)30-28(39)24(17(3)4)33-27(38)22(15-20-10-8-7-9-11-20)31-23(35)13-12-18(5)34/h7-11,16-17,19,21-22,24H,12-15H2,1-6H3,(H2,29,36)(H,30,39)(H,31,35)(H,32,37)(H,33,38)/t19-,21-,22-,24-/m0/s1
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n/an/a 430n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289257
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O
Show InChI InChI=1S/C28H45N5O6/c1-16(2)14-20(23(29)34)31-24(35)18(5)30-26(37)22(17(3)4)33-25(36)21(15-19-12-10-9-11-13-19)32-27(38)39-28(6,7)8/h9-13,16-18,20-22H,14-15H2,1-8H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,38)(H,33,36)/t18-,20-,21-,22-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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
Human leukocyte antigen DR beta chain


(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 540n/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))
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
Human leukocyte antigen DR beta chain


(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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n/an/a 730n/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
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289251
PNG
(((S)-1-{(S)-5-Amino-1-[(S)-1-((S)-1-carbamoyl-3-me...)
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](CCSC)C(N)=O
Show InChI InChI=1S/C26H42N6O6S/c1-4-38-26(37)32-21(16-18-10-6-5-7-11-18)25(36)31-20(12-8-9-14-27)24(35)29-17(2)23(34)30-19(22(28)33)13-15-39-3/h5-7,10-11,17,19-21H,4,8-9,12-16,27H2,1-3H3,(H2,28,33)(H,29,35)(H,30,34)(H,31,36)(H,32,37)/t17-,19-,20-,21-/m0/s1
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n/an/a 910n/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))
BDBM50289270
PNG
(CHEMBL80433 | [(S)-1-((S)-5-Amino-1-{(S)-1-[((S)-c...)
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](C(N)=O)c1ccccc1
Show InChI InChI=1S/C29H40N6O6/c1-3-41-29(40)34-23(18-20-12-6-4-7-13-20)28(39)33-22(16-10-11-17-30)27(38)32-19(2)26(37)35-24(25(31)36)21-14-8-5-9-15-21/h4-9,12-15,19,22-24H,3,10-11,16-18,30H2,1-2H3,(H2,31,36)(H,32,38)(H,33,39)(H,34,40)(H,35,37)/t19-,22-,23-,24-/m0/s1
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n/an/a 920n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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
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