| Collection |
D4 : TTD |
| Chemical Name |
BQ788 ( From PubChem : ( 2 R ) - 2 - [ [ ( 2 R ) - 2 - A M I N O - 3 - ( 1 - M E T H O X Y C A R B O N Y L I N D O L - 3 - Y L ) P R O P A N O Y L ] - [ ( 2 S ) - 2 - [ [ ( 2 R , 6 S ) - 2 , 6 - D I M E T H Y L P I P E R I D I N E - 1 - C A R B O N Y L ] A M I N O ] - 4 , 4 - D I M E T H Y L P E N T A N O Y L ] A M I N O ] H E X A N O I C A C I D ) |
| FDA |
NPC |
WHO |
Indian |
Australia |
China |
Traditional
Herbal |
Clinical
Trail |
| Not | Not | Not | Not | Not | Not | Not | Not |
|
Molecular
Weight |
Hydrogen Bond
Donor Count |
Hydrogen Bond
Acceptor Count |
cLogP |
Lipinski Rule |
| 641.798 g/mol |
3 |
12 |
5.9306 |
False(1/4) |
|
| Structure |
|
| InChI |
I n C h I = 1 S / C 3 4 H 5 1 N 5 O 7 / c 1 - 8 - 9 - 1 6 - 2 8 ( 3 1 ( 4 2 ) 4 3 ) 3 9 ( 2 9 ( 4 0 ) 2 5 ( 3 5 ) 1 8 - 2 3 - 2 0 - 3 7 ( 3 3 ( 4 5 ) 4 6 - 7 ) 2 7 - 1 7 - 1 1 - 1 0 - 1 5 - 2 4 ( 2 3 ) 2 7 ) 3 0 ( 4 1 ) 2 6 ( 1 9 - 3 4 ( 4 , 5 ) 6 ) 3 6 - 3 2 ( 4 4 ) 3 8 - 2 1 ( 2 ) 1 3 - 1 2 - 1 4 - 2 2 ( 3 8 ) 3 / h 1 0 - 1 1 , 1 5 , 1 7 , 2 0 - 2 2 , 2 5 - 2 6 , 2 8 H , 8 - 9 , 1 2 - 1 4 , 1 6 , 1 8 - 1 9 , 3 5 H 2 , 1 - 7 H 3 , ( H , 3 6 , 4 4 ) ( H , 4 2 , 4 3 ) / t 2 1 - , 2 2 + , 2 5 - , 2 6 + , 2 8 - / m 1 / s 1 |
| InChIKey |
L N G M S N L R A I S C C Z - I I T Z R F R K S A - N
|
| Links |
|
Gene
(1 /
1)
⊖ Less
|
| Source | Type | Unit | Value | Gene | PMID | Assay | Other | | TTD | Antagonist | EDNRB | | | Successful target |
|
| Download gene sets |
gmt, text, Detailed text
|
