(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,56S,59S)-32-((1H-INDOL-3-YL)METHYL)-59-AMINO-50-(2-AMINO-2-OXOETHYL)-2,11,26-TRIS(4-AMINOBUTYL)-20-BENZYL-17,38-DI-SEC-BUTYL-5,14-BIS(3-GUANIDINOPROPYL)-47,56-BIS(4-HYDROXYBENZYL)-44-((R)-1-HYDROXYETHYL)-8-ISOBUTYL-29-ISOPROPYL-23,35,41,53,53-PENTAMETHYL-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-NONADECAOXO-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-NONADECAAZADOHEXACONTANE-1,62-DIOIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XJVAPSLFXVPCSL-HKWUKEAPSA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)N)NC(=O)C(C)(C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C117H183N31O27/c1-15-63(7)92(145-97(157)67(11)132-112(172)94(68(12)149)147-106(166)85(56-70-39-43-73(150)44-40-70)142-104(164)88(59-89(122)152)143-114(175)117(13,14)148-108(168)86(57-71-41-45-74(151)46-42-71)140-98(158)76(121)47-48-90(153)154)110(170)131-66(10)96(156)139-87(58-72-60-129-77-33-21-20-32-75(72)77)107(167)144-91(62(5)6)109(169)135-78(34-22-25-49-118)99(159)130-65(9)95(155)138-84(55-69-30-18-17-19-31-69)105(165)146-93(64(8)16-2)111(171)136-81(38-29-53-128-116(125)126)100(160)133-79(35-23-26-50-119)102(162)141-83(54-61(3)4)103(163)134-80(37-28-52-127-115(123)124)101(161)137-82(113(173)174)36-24-27-51-120/h17-21,30-33,39-46,60-68,76,78-88,91-94,129,149-151H,15-16,22-29,34-38,47-59,118-121H2,1-14H3,(H2,122,152)(H,130,159)(H,131,170)(H,132,172)(H,133,160)(H,134,163)(H,135,169)(H,136,171)(H,137,161)(H,138,155)(H,139,156)(H,140,158)(H,141,162)(H,142,164)(H,143,175)(H,144,167)(H,145,157)(H,146,165)(H,147,166)(H,148,168)(H,153,154)(H,173,174)(H4,123,124,127)(H4,125,126,128)/t63-,64-,65-,66-,67-,68+,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,91-,92-,93-,94-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C117H183N31O27
Molecular Weight 2455.9

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 67100-87000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296602
PubChem 76331264
CONTENTS