 | | Assay: | Binding affinity to HMGB1 (unknown origin) | | Type: | Kd | | SMILES: | CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C | | Value: | =150000nM | | Source: | Homo sapiens |
|
 | | Assay: | Binding affinity to recombinant HMGB1 B box region (90 to 175 residues) (unknown origin) expressed Escherichia coli after 5 mins by fluorescence-based assay | | Type: | Kd | | SMILES: | CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C | | Value: | =87000nM | | Source: | Homo sapiens |
|
 | | Assay: | Binding affinity to recombinant HMGB1 A box region (1 to 89 residues) (unknown origin) expressed Escherichia coli after 5 mins by fluorescence-based assay | | Type: | Kd | | SMILES: | CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C | | Value: | =103000nM | | Source: | Homo sapiens |
|
 | | Assay: | Binding affinity to N-terminal 6His-tagged HMGB1 Bj region (88 to 181 residues) (unknown origin) expressed in Escherichia coli JM109 by SPR assay | | Type: | Kd | | SMILES: | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | | Value: | =24nM | | Source: | Homo sapiens |
|
 | | Assay: | Binding affinity to N-terminal 6His-tagged HMGB1 AI region (1 to 87 residues) (unknown origin) expressed in Escherichia coli JM109 by SPR assay | | Type: | Kd | | SMILES: | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | | Value: | =500nM | | Source: | Homo sapiens |
|
 | | Assay: | Binding affinity to recombinant HMGB1 box A (unknown origin) | | Type: | Kd | | SMILES: | O=C(O)c1ccccc1O | | Value: | =1000nM | | Source: | Homo sapiens |
|
 | | Assay: | Binding affinity to recombinant HMGB1 box A (unknown origin) | | Type: | Kd | | SMILES: | NCCc1cccc(C(=O)O)c1O | | Value: | =1.48nM | | Source: | Homo sapiens |
|
 | | Assay: | Binding affinity to recombinant HMGB1 box B (unknown origin) | | Type: | Kd | | SMILES: | O=C(O)c1ccccc1O | | Value: | =1000nM | | Source: | Homo sapiens |
|
 | | Assay: | Binding affinity to recombinant HMGB1 box B (unknown origin) | | Type: | Kd | | SMILES: | NCCc1cccc(C(=O)O)c1O | | Value: | =1.48nM | | Source: | Homo sapiens |
|
 | | Assay: | Dissociation constant of compound from High-mobility group box 1 protein (HMGB1) | | Type: | Kd | | SMILES: | [H]O[C@@H]1[C@@H](O[H])[C@H](O[C@@H]2[C@@H](O[H])[C@H](O[H])[C@H](O[C@@H]2O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])C(=O)C=C6[C@]7([H])C[C@](C)(CC[C@]7(C)CC[C@@]56C)C(=O)O[H])C3(C)C)C(=O)O[H])O[C@@H]([C@H]1O[H])C(=O)O[H] | | Value: | ~150000nM | | Source: | |
|
 | | Assay: | Inhibitory concentration of compound against HMGB1 | | Type: | IC50 | | SMILES: | NN(CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NN(CCC(O)=O)C(N)=O | | Value: | =90nM | | Source: | |
|
 | | Assay: | Inhibitory concentration of compound against HMGB1 | | Type: | IC50 | | SMILES: | N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(N)=O | | Value: | ~68.5nM | | Source: | |
|
 | | Assay: | Dissociation constant of compound towards High mobility group box 1 was measured | | Type: | Kd | | SMILES: | [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@]4([H])[C@@]5(C)CCC(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(C)C5CC[C@@]34C)C(O)=O | | Value: | ~150uM | | Source: | |
|
 | | Assay: | Dissociation constant of compound towards High mobility group box 1A was measured (with a complex of HMGB 1A: compound at a ratio of 1:4) | | Type: | Kd | | SMILES: | [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@]4([H])[C@@]5(C)CCC(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(C)C5CC[C@@]34C)C(O)=O | | Value: | =103uM | | Source: | |
|
 | | Assay: | Dissociation constant of compound towards High mobility group box 1B was measured (with a complex of HMGB 1B: compound at a ratio of 1:4) | | Type: | Kd | | SMILES: | [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@]4([H])[C@@]5(C)CCC(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(C)C5CC[C@@]34C)C(O)=O | | Value: | =87uM | | Source: | |
|
 | | Assay: | Dissociation constant of compound towards High mobility group box 1A was measured (with a complex of HMGB 1A: compound at a ratio of 1:2) | | Type: | Kd | | SMILES: | [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@]4([H])[C@@]5(C)CCC(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(C)C5CC[C@@]34C)C(O)=O | | Value: | =156uM | | Source: | |
|
 | | Assay: | Dissociation constant of compound towards High mobility group box 1B was measured (with a complex of HMGB 1B: compound at a ratio of 1:2) | | Type: | Kd | | SMILES: | [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@]4([H])[C@@]5(C)CCC(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(C)C5CC[C@@]34C)C(O)=O | | Value: | =156uM | | Source: | |
|
 | | Assay: | Dissociation constant of compound towards High mobility group box 1A was measured (with a complex of HMGB 1A: compound at a ratio of 1:1) | | Type: | Kd | | SMILES: | [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@]4([H])[C@@]5(C)CCC(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(C)C5CC[C@@]34C)C(O)=O | | Value: | =170uM | | Source: | |
|
 | | Assay: | Dissociation constant of compound towards High mobility group box 1B was measured (with a complex of HMGB 1B: compound at a ratio of 1:1) | | Type: | Kd | | SMILES: | [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@]4([H])[C@@]5(C)CCC(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(C)C5CC[C@@]34C)C(O)=O | | Value: | =140uM | | Source: | |
|
 | | Assay: | Dissociation constant of compound towards High-mobility group box 1 was determined | | Type: | Kd | | SMILES: | [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)C2[C@@]3(C)CC[C@H](OC4OC(C(O)C(O)C4OC4OC(C(O)C(O)C4O)C(O)=O)C(O)=O)C(C)(C)C3CC[C@@]12C)C(O)=O | | Value: | ~150uM | | Source: | |
|
