| Entry |
|
|---|
| Name |
Dabigatran (USAN/INN) |
|---|
| Formula |
C25H25N7O3
|
|---|
| Exact mass |
471.2019
|
|---|
| Mol weight |
471.5111
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Blood modifier agent
DG01950 Antithrombotic agent
DG01511 Thrombin inhibitor
Transporter substrate
DG01665 ABCB1 substrate
|
|---|
| Remark |
| Product (DG00164): | D07082<JP/US> |
|
|---|
| Efficacy |
Anticoagulant, Thrombin inhibitor |
|---|
| Comment |
Deep vein thrombosis after surgery, venous thromboembolic events, stroke prevention in atrial fibrillation
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
| hsa04610 | Complement and coagulation cascades |
|
|---|
| Metabolism |
Transporter: ABCB1 [HSA: 5243]
|
|---|
| Interaction |
|
|---|
| Brite |
Drug groups [BR:br08330]
Blood modifier agent
DG01950 Antithrombotic agent
DG01511 Thrombin inhibitor
DG00164 Dabigatran
D09707 Dabigatran
Transporter substrate
DG01665 ABCB1 substrate
DG00164 Dabigatran
D09707 Dabigatran
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Serine peptidases
F2
D09707 Dabigatran (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug transporters
D09707
Prodrugs [br08324.html]
D09707
Drug groups [BR:br08330]
Blood modifier agent
DG01950 Antithrombotic agent
DG01511 Thrombin inhibitor
DG00164 Dabigatran
Transporter substrate
DG01665 ABCB1 substrate
DG00164 Dabigatran
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 35
1 O6a O 32.5500 -25.9000
2 C6a C 31.3600 -25.2000
3 C1b C 30.1700 -25.9000
4 C1b C 28.9800 -25.2000
5 N1c N 27.7900 -25.9000
6 C5a C 26.6000 -25.2000
7 C8y C 25.4100 -25.9000
8 O5a O 26.6000 -23.8000
9 C8x C 24.1500 -25.2000
10 C8y C 22.9600 -25.9000
11 C8y C 22.9600 -27.3000
12 C8x C 24.1500 -28.0000
13 C8x C 25.4100 -27.3000
14 O6a O 31.3600 -23.8000
15 N5x N 21.6300 -25.4800
16 C8y C 20.7900 -26.6000
17 N4y N 21.6300 -27.7900
18 C1a C 21.2100 -29.1200
19 C1b C 19.4600 -26.6000
20 N1b N 18.6900 -27.8600
21 C8y C 17.2900 -27.8600
22 C8x C 16.5900 -26.6000
23 C8x C 15.1900 -26.6000
24 C8y C 14.4900 -27.7900
25 C8x C 15.1900 -29.0500
26 C8x C 16.5900 -29.0500
27 C2c C 13.0900 -27.7900
28 N1a N 12.3900 -29.0500
29 N2a N 12.3900 -26.6000
30 C8y C 27.7900 -27.3000
31 N5x N 26.6000 -28.0000
32 C8x C 26.6000 -29.4000
33 C8x C 27.7900 -30.1000
34 C8x C 28.9800 -29.4000
35 C8x C 28.9800 -28.0000
BOND 38
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 6 8 2
8 7 9 2
9 9 10 1
10 10 11 2
11 11 12 1
12 12 13 2
13 7 13 1
14 2 14 2
15 10 15 1
16 15 16 2
17 16 17 1
18 11 17 1
19 17 18 1
20 16 19 1
21 19 20 1
22 20 21 1
23 21 22 2
24 22 23 1
25 23 24 2
26 24 25 1
27 25 26 2
28 21 26 1
29 24 27 1
30 27 28 1
31 27 29 2
32 5 30 1
33 30 31 2
34 31 32 1
35 32 33 2
36 33 34 1
37 34 35 2
38 30 35 1
|
|---|
