Structure of PDB 5j87 Chain C Binding Site BS01 |
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| Ligand ID | N42 |
| InChI | InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45) |
| InChIKey | UBXBHXGYYBYXOB-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | C=[C@H]C(=O)Nc2c(C(=O)N1CCOCC1)ccc(c2)NC3=CC(=CN(C3=O)C)c4cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C | | OpenEye OEToolkits 2.0.4 | Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=C3)Nc4ccc(c(c4)NC(=O)C=C)C(=O)N5CCOCC5)C | | CACTVS 3.385 | CN1C=C(C=C(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C |
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| Formula | C38 H41 N5 O5 |
| Name | N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide |
| ChEMBL | CHEMBL4077123 |
| DrugBank | |
| ZINC |
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| PDB chain | 5j87 Chain C Residue 701
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| PDB | 5j87 Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a highly selective irreversible Bruton's tyrosine kinase (BTK) inhibitor. |
| Resolution | 1.59 Å |
Binding residue
(original residue number in PDB) | L408 G409 Q412 V416 A428 K430 Y476 M477 N479 G480 C481 N484 L528 D539 L542 |
Binding residue
(residue number reindexed from 1) | L13 G14 Q17 V21 A33 K35 Y81 M82 N84 G85 C86 N89 L133 D144 L147 |
| Annotation score | 1  |
| Binding affinity | BindingDB: EC50=<30nM,Ki=8.9nM,IC50=7.0nM |
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