DRUG: Batabulin
Entry
D06560 Drug
Name
Batabulin (USAN/INN)
Formula
C13H7F6NO3S
Exact mass
371.0051
Mol weight
371.255
Structure
Simcomp
Remark
Chemical structure group:
DG01412
Efficacy
Antineoplastic, Tubulin polymerization inhibitor
Target
TUBB [HSA:
10381
10382
10383
203068
347688
347733
7280
81027
84617
] [KO:
K07375
]
Pathway
hsa04540
Gap junction
Brite
Target-based classification of drugs [BR:
br08310
]
Not elsewhere classified
Cellular process
Cytoskeleton
TUBB
D06560 Batabulin (USAN/INN)
Other DBs
CAS:
195533-53-0
PubChem:
47208216
ChEMBL:
CHEMBL79280
PDB-CCD:
T13
[
PDBj
]
LigandBox:
D06560
LinkDB
KCF data
ATOM 24
1 C8y C 33.4383 -19.1969
2 O2a O 34.6195 -19.8917
3 C8x C 33.4383 -17.7378
4 C8y C 32.1876 -19.8917
5 C1a C 35.8007 -19.1969
6 C8x C 32.1876 -17.0429
7 C8x C 31.0064 -19.1969
8 C8y C 31.0064 -17.7378
9 N1b N 29.8253 -17.0429
10 S4a S 28.5746 -17.7378
11 C8y C 27.3934 -17.0429
12 O3c O 29.8253 -18.5020
13 O3c O 27.5324 -18.5020
14 X F 32.1706 -21.3047
15 C8y C 27.4047 -15.6479
16 C8y C 26.2008 -14.9398
17 C8y C 24.9856 -15.6283
18 C8y C 24.9742 -17.0232
19 C8y C 26.1781 -17.7314
20 X F 26.1669 -19.1397
21 X F 23.7398 -17.7223
22 X F 23.7725 -14.9144
23 X F 26.2123 -13.5528
24 X F 28.6206 -14.9591
BOND 25
1 1 2 1
2 1 3 1
3 1 4 2
4 2 5 1
5 3 6 2
6 4 7 1
7 6 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 10 12 2
12 10 13 2
13 7 8 2
14 4 14 1
15 11 15 2
16 15 16 1
17 16 17 2
18 17 18 1
19 18 19 2
20 11 19 1
21 19 20 1
22 18 21 1
23 17 22 1
24 16 23 1
25 15 24 1
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