Molecule Details
| InChIKey | GXJABQQUPOEUTA-RDJZCZTQSA-N |
|---|---|
| Compound Name | Bortezomib |
| Canonical SMILES | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 47 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.85 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00188 |
|---|---|
| Drug Name | Bortezomib |
| CAS Number | 179324-69-7 |
| Groups | approved investigational |
| ATC Codes | L01XG01 |
| Description | Bortezomib is a dipeptide boronic acid derivative and proteasome inhibitor used to treat multiple myeloma and mantle cell lymphoma.[A204083] The 26S proteasome is a protein complex that degrades ubiquitinated proteins in the ubiquitin-proteasome pathway: reversible inhibition of the 26S proteasome, ... |
Categories: Acids Acids, Noncarboxylic Antineoplastic Agents Antineoplastic and Immunomodulating Agents Boron Compounds Boronic Acids Cardiotoxic antineoplastic agents Cytochrome P-450 CYP1A2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors (moderate) Cytochrome P-450 CYP1A2 Inhibitors (strength unknown) Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP1A2 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP2C19 Inhibitors Cytochrome P-450 CYP2C19 Inhibitors (weak) Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP2C19 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP2C9 Inhibitors Cytochrome P-450 CYP2C9 Inhibitors (strength unknown) Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP2C9 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP2D6 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates with a Narrow Therapeutic Index Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Hepatotoxic Agents Hypotensive Agents Immunosuppressive Agents Myelosuppressive Agents Narrow Therapeutic Index Drugs OATP1B3 inhibitors P-glycoprotein substrates P-glycoprotein substrates with a Narrow Therapeutic Index Potential QTc-Prolonging Agents Proteasome Inhibitors Pyrazines QTc Prolonging Agents
Cross-references: BindingDB: 50069989 ChEBI: 52717 CHEMBL325041 ChemSpider: 343402 Drugs Product Database (DPD): 13053 D03150 PDB: BO2 PharmGKB: PA10252 PubChem:387447 PubChem:46508736 RxCUI: 358258 Therapeutic Targets Database: DAP001318 Wikipedia: Bortezomib ZINC: ZINC000169746649
Target Activities (47)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P28065 | PSMB9 | Homo sapiens | Human | PF00227 | 8.3 | IC50 | ChEMBL;BindingDB |
| P28062 | PSMB8 | Homo sapiens | Human | PF00227 | 8.3 | IC50 | ChEMBL;BindingDB |
| P28074 | PSMB5 | Homo sapiens | Human | PF00227 | 8.2 | IC50 | ChEMBL;BindingDB |
| A5LHX3 | PSMB11 | Homo sapiens | Human | PF00227 | 8.2 | IC50 | ChEMBL |
| O00231 | PSMD11 | Homo sapiens | Human | PF01399 PF18503 PF18055 | 8.2 | IC50 | ChEMBL |
| O00232 | PSMD12 | Homo sapiens | Human | PF01399 PF22241 PF18098 | 8.2 | IC50 | ChEMBL |
| O00487 | PSMD14 | Homo sapiens | Human | PF01398 PF23594 | 8.2 | IC50 | ChEMBL |
| O14818 | PSMA7 | Homo sapiens | Human | PF00227 PF10584 | 8.2 | IC50 | ChEMBL |
| O43242 | PSMD3 | Homo sapiens | Human | PF01399 PF08375 PF25573 | 8.2 | IC50 | ChEMBL |
| P17980 | PSMC3 | Homo sapiens | Human | PF00004 PF17862 PF16450 | 8.2 | IC50 | ChEMBL |
| P25786 | PSMA1 | Homo sapiens | Human | PF00227 PF10584 | 8.2 | IC50 | ChEMBL |
| P25787 | PSMA2 | Homo sapiens | Human | PF00227 PF10584 | 8.2 | IC50 | ChEMBL |
| P25788 | PSMA3 | Homo sapiens | Human | PF00227 PF10584 | 8.2 | IC50 | ChEMBL |
| P25789 | PSMA4 | Homo sapiens | Human | PF00227 PF10584 | 8.2 | IC50 | ChEMBL |
| P28066 | PSMA5 | Homo sapiens | Human | PF00227 PF10584 | 8.2 | IC50 | ChEMBL |
| P28070 | PSMB4 | Homo sapiens | Human | PF00227 | 8.2 | IC50 | ChEMBL |
| P28072 | PSMB6 | Homo sapiens | Human | PF00227 | 8.2 | IC50 | ChEMBL |
| P35998 | PSMC2 | Homo sapiens | Human | PF00004 PF17862 PF21236 | 8.2 | IC50 | ChEMBL |
| P43686 | PSMC4 | Homo sapiens | Human | PF00004 PF17862 PF16450 | 8.2 | IC50 | ChEMBL |
| P48556 | PSMD8 | Homo sapiens | Human | PF10075 | 8.2 | IC50 | ChEMBL |
| P49720 | PSMB3 | Homo sapiens | Human | PF00227 | 8.2 | IC50 | ChEMBL |
| P51665 | PSMD7 | Homo sapiens | Human | PF01398 PF13012 | 8.2 | IC50 | ChEMBL |
| P55036 | PSMD4 | Homo sapiens | Human | PF02809 PF13519 | 8.2 | IC50 | ChEMBL |
| P60896 | SEM1 | Homo sapiens | Human | PF05160 | 8.2 | IC50 | ChEMBL |
| P60900 | PSMA6 | Homo sapiens | Human | PF00227 PF10584 | 8.2 | IC50 | ChEMBL;BindingDB |
| P62191 | PSMC1 | Homo sapiens | Human | PF00004 PF17862 PF16450 | 8.2 | IC50 | ChEMBL |
| P62195 | PSMC5 | Homo sapiens | Human | PF00004 PF17862 PF16450 | 8.2 | IC50 | ChEMBL |
| P62333 | PSMC6 | Homo sapiens | Human | PF00004 PF17862 PF16450 | 8.2 | IC50 | ChEMBL |
| Q13200 | PSMD2 | Homo sapiens | Human | PF01851 PF18051 PF17781 | 8.2 | IC50 | ChEMBL |
| Q15008 | PSMD6 | Homo sapiens | Human | PF01399 PF10602 PF21154 | 8.2 | IC50 | ChEMBL |
| Q16186 | ADRM1 | Homo sapiens | Human | PF04683 PF16550 | 8.2 | IC50 | ChEMBL |
| Q8TAA3 | PSMA8 | Homo sapiens | Human | PF00227 PF10584 | 8.2 | IC50 | ChEMBL |
| Q99436 | PSMB7 | Homo sapiens | Human | PF12465 PF00227 | 8.2 | IC50 | ChEMBL;BindingDB |
| Q99460 | PSMD1 | Homo sapiens | Human | PF13646 PF01851 PF18004 PF21505 | 8.2 | IC50 | ChEMBL |
| Q9UNM6 | PSMD13 | Homo sapiens | Human | PF01399 PF22037 | 8.2 | IC50 | ChEMBL |
| P40306 | PSMB10 | Homo sapiens | Human | PF12465 PF00227 | 8.0 | IC50 | ChEMBL;BindingDB |
| P19838 | NFKB1 | Homo sapiens | Human | PF12796 PF00531 PF16179 PF00554 | 7.5 | IC50 | ChEMBL |
| Q00653 | NFKB2 | Homo sapiens | Human | PF00023 PF12796 PF00531 PF16179 PF00554 | 7.5 | IC50 | ChEMBL |
| Q04206 | RELA | Homo sapiens | Human | PF16179 PF00554 | 7.5 | IC50 | ChEMBL |
| P20618 | PSMB1 | Homo sapiens | Human | PF00227 | 7.2 | IC50 | ChEMBL;BindingDB |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 7.1 | IC50 | ChEMBL;BindingDB |
| P49721 | PSMB2 | Homo sapiens | Human | PF00227 | 6.9 | IC50 | ChEMBL;BindingDB |
| P36776 | LONP1 | Homo sapiens | Human | PF00004 PF05362 PF22667 PF02190 | 6.7 | IC50 | ChEMBL;BindingDB |
| P17538 | CTRB1 | Homo sapiens | Human | PF00089 | 6.5 | Ki | ChEMBL;BindingDB |
| P08311 | CTSG | Homo sapiens | Human | PF00089 | 6.2 | IC50 | ChEMBL;BindingDB |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 6.2 | IC50 | ChEMBL;BindingDB |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 6.1 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (13)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P05177 | CYP1A2 | Cytochrome P450 1A2 | inhibitor | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | inhibitor | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | inhibitor | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | substrate | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | substrate | enzymes |
| P07477 | PRSS1 | Serine protease 1 | inhibitor | targets |
| P20618 | PSMB1 | Proteasome subunit beta type-1 | inhibitor | targets |
| P28074 | PSMB5 | Proteasome subunit beta type-5 | inhibitor | targets |
| Q9NPD5 | SLCO1B3 | Solute carrier organic anion transporter family member 1B3 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |