Structure of PDB 6rna Chain B Binding Site BS01 |
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| Ligand ID | KA2 |
| InChI | InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25) |
| InChIKey | UHDOJINBFLDQJM-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO | | OpenEye OEToolkits 2.0.7 | CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCO)ncnc2Nc3ccc4c(c3)ncs4 |
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| Formula | C21 H22 N4 O4 S2 |
| Name | 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol |
| ChEMBL | CHEMBL4514780 |
| DrugBank | |
| ZINC | ZINC000205398491
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| PDB chain | 6rna Chain B Residue 401
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| PDB | 6rna Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases. |
| Resolution | 2.62 Å |
Binding residue
(original residue number in PDB) | L24 S25 V32 A45 K47 E66 L79 T95 Y97 M98 G101 E105 L153 A163 D164 |
Binding residue
(residue number reindexed from 1) | L21 S22 V26 A39 K41 E53 L66 T82 Y84 M85 G88 E92 L140 A150 D151 |
| Annotation score | 1  |
| Binding affinity | BindingDB: IC50=0.002000nM |
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