LigandBoxID:D08675

NAME:Vinblastine;Vinblastina
SMILES: CCC2(CN1CCc6c4ccccc4nc6C(c3cc7c(N(C8C(C(C9(C=CCN5CCC87C95)CC)OC(=O)C)(C(OC)=O)O)C)cc3OC)(C(OC)=O)CC(C2)C1)O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D08675

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C46H60N4O9 813.005 2 5
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
9 11 -5.3538 -13.3481
LOGS LOGP    
-7.2889 4.0225    

Links to the same SMILES compounds

LIGANDBOX C07201 C09218 C11626 D01068 D06308
HTS1610-06681597 HTS1610-06681598 HTS1610-07159356 HTS1610-07159357 KSH2016-04026401 KSH2016-04037145
PDB_VLB
CHEMBL CHEMBL1315323 CHEMBL1437021 CHEMBL150387 CHEMBL1518759 CHEMBL1554098
CHEMBL159 CHEMBL1592064 CHEMBL1625660 CHEMBL22969 CHEMBL268154 CHEMBL376464
CHEMBL378544
PUBCHEM 10898115 11083338 11104792 11957719 11957720
12444690 12444700 13342 161115 16757894 16757895
16758820 20846245 20846246 21114885 21123928 21139709
21140428 21140430 21867765 23617286 241902 241903
24867288 24881112 25202107 25202108 2724155 2724156
3823886 3823887 442110 44341971 44364889 44367556
44417235 44435229 44663491 45073401 45073402 49802596
49804104 49804105 49804404 49804405 49804406 51039257
5315216 53298462 53298463 5388983 53979789 58905610
59116550 59922226 657290 6604041 6710780 68542
68543 9811085 9812249 9833732 9877154 9898253
9962911


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