LigandBoxID:D00753

NAME:Sirolimus;Rapamune;Rapamycin
SMILES: COC3CC(CC(C1CC(C(C=C(C(C(C(C(CC(C=CC=CC=C(C(CC2CCC(C(C(C(N4CCCCC4C(O1)=O)=O)=O)(O2)O)C)OC)C)C)C)=O)OC)O)C)C)=O)C)CCC3O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00753

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C51H79NO13 914.187 0 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
13 15 -0.4575 -8.4715
LOGS LOGP    
-9.5557 2.9428    

Links to the same SMILES compounds

LIGANDBOX C07909 HTS1610-06067526 HTS1610-06067527 KSH2016-03833048 PDB_RAP
CHEMBL CHEMBL1328768 CHEMBL1329171 CHEMBL1446796 CHEMBL1473145 CHEMBL1706754
CHEMBL1988195 CHEMBL295272 CHEMBL413
PUBCHEM 10213190 10795871 11159239 11182465 11286302
11320869 11615132 11615146 11665345 11707916 11949238
11959112 11982671 16738996 16760052 16760631 17753749
21176130 21549991 21863017 21944094 21944162 21945513
22524575 22524702 22524747 22525016 22525359 22771180
22829016 23054073 23230469 23230842 23231654 23231937
23351413 23351772 23351773 23351774 23351776 23375411
23375412 23376986 23376988 23412593 23748515 24150662
24821212 24867259 24870962 24871317 24871327 24871530
24969356 25015748 25052654 25200053 25200063 25200075
25200284 25200308 25266201 313006 42617483 42620674
42620948 42622186 44120108 44176764 44205245 44295234
44476572 44634693 44634703 45040343 46830073 46835353
478951 49652385 49778925 49779996 49849716 49849717
5040 50925600 5284616 52912205 53298413 53482953
53483002 5358081 53627520 5374464 54600319 5460439
5497196 57312764 57494726 57542109 57549339 57579211
57654444 57747481 57831854 57831856 57908133 58597069
58597081 58651217 58651218 58651220 58651224 58681233
58681250 58682959 58682966 58725682 58725688 58725690
58731853 58731856 58757256 58757267 58818830 58863407
58942910 58942911 59032409 59033861 59052883 59079212
59079213 59111212 59116628 59116632 59189008 5924240
59262957 59439063 59514927 59584560 59679451 59695672
59716029 59716030 59741796 59746146 59746150 59761584
59762848 59762850 59798734 59798735 59836921 59843436
59873116 59921726 59939263 59965662 59972802 59976377
59982608 60003176 60084327 60146796 60148419 60150249
6436030 6610270 6610346 6711160 6713081 9812584
9833579 9833581 9833679 9854379 9854380 9962926
9962928


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