| Collection |
D4 : TTD |
| Chemical Name |
Carba-Nicotinamide-Adenine-Dinucleotide ( From PubChem : 5 ' - O - { [ ( { [ ( 1 R , 2 R , 3 S , 4 R ) - 4 - ( 3 - C A R B A M O Y L P Y R I D I N I U M - 1 - Y L ) - 2 , 3 - D I H Y D R O X Y C Y C L O P E N T Y L ] M E T H O X Y } P H O S P H I N A T O ) O X Y ] ( H Y D R O X Y ) P H O S P H O R Y L } A D E N O S I N E ) |
| 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 |
| 661.452 g/mol |
7 |
19 |
-0.6326 |
False(1/4) |
|
| Structure |
|
| InChI |
I n C h I = 1 S / C 2 2 H 2 9 N 7 O 1 3 P 2 / c 2 3 - 1 9 - 1 4 - 2 1 ( 2 6 - 8 - 2 5 - 1 9 ) 2 9 ( 9 - 2 7 - 1 4 ) 2 2 - 1 8 ( 3 3 ) 1 7 ( 3 2 ) 1 3 ( 4 1 - 2 2 ) 7 - 4 0 - 4 4 ( 3 7 , 3 8 ) 4 2 - 4 3 ( 3 5 , 3 6 ) 3 9 - 6 - 1 1 - 4 - 1 2 ( 1 6 ( 3 1 ) 1 5 ( 1 1 ) 3 0 ) 2 8 - 3 - 1 - 2 - 1 0 ( 5 - 2 8 ) 2 0 ( 2 4 ) 3 4 / h 1 - 3 , 5 , 8 - 9 , 1 1 - 1 3 , 1 5 - 1 8 , 2 2 , 3 0 - 3 3 H , 4 , 6 - 7 H 2 , ( H 5 - , 2 3 , 2 4 , 2 5 , 2 6 , 3 4 , 3 5 , 3 6 , 3 7 , 3 8 ) / t 1 1 - , 1 2 - , 1 3 - , 1 5 - , 1 6 + , 1 7 - , 1 8 - , 2 2 - / m 1 / s 1 |
| InChIKey |
D G P L S U K W X X S B C U - V G X G L J S L S A - N
|
| Links |
|
Gene
(1 /
1)
⊖ Less
|
| Source | Type | Unit | Value | Gene | PMID | Assay | Other | | TTD | Inhibitor | PARP1 | | | Successful target |
|
| Download gene sets |
gmt, text, Detailed text
|
