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Tubulysin B

AlkaPlorer ID: AK036349

Synonym: '', 'Tubulysin B'

IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

Structure

SMILES: CCCC(=O)OCN(C(=O)[C@@H](N=C(O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)C1=NC(C(O)=N[C@@H](CC2=CC=C(O)C=C2)C[C@H](C)C(=O)O)=CS1)C(C)C

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InChI: InChI=1S/C42H63N5O10S/c1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29/h15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55)/t26-,27-,30+,33+,34+,35+,37-/m0/s1

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InChIKey: HWCIETDQUHYHGQ-YHVCZDCZSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Archangium gephyra Archangium Archangiaceae Myxococcales Myxococcia Myxococcota None Bacteria

Properties Information

Molecule Weight: 830.0580000000002

TPSA？: 211.75

MolLogP？: 6.879200000000008

Number of H-Donors: 4

Number of H-Acceptors: 12

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens KB IC50 2.0 nM 10.1016/j.bmcl.2011.09.041
None Unchecked Activity nan None 10.1016/j.bmc.2014.04.063
None Unchecked Kd 46000.0 nM 10.1038/nchembio.2007.61
None Unchecked Kd 47000.0 nM 10.1038/nchembio.2007.61
None Unchecked Kd 59000.0 nM 10.1038/nchembio.2007.61
None Unchecked Kd 114000.0 nM 10.1038/nchembio.2007.61
None Unchecked Kd 121000.0 nM 10.1038/nchembio.2007.61
None Unchecked Kd 282000.0 nM 10.1038/nchembio.2007.61
None Unchecked Kd 453000.0 nM 10.1038/nchembio.2007.61
None Unchecked Kd 596000.0 nM 10.1038/nchembio.2007.61

Metabolism Information