Reaction Details Report a problem with these data
Target
1,3-beta-D-glucan synthase catalytic subunit
Ligand
BDBM50327027
Substrate
n/a
Meas. Tech.
ChEMBL_663643 (CHEMBL1251396)
IC50
>65000±n/a nM
Citation
 Ma, CM; Abe, T; Komiyama, T; Wang, W; Hattori, M; Daneshtalab, M Synthesis, anti-fungal and 1,3-ß-D-glucan synthase inhibitory activities of caffeic and quinic acid derivatives. Bioorg Med Chem 18:7009-14 (2010) [PubMed]  Article 
Target
Name:
1,3-beta-D-glucan synthase catalytic subunit
Synonyms:
1,3-beta-D-glucan synthase catalytic subunit | Beta-1,3-glucan synthase
Type:
PROTEIN
Mol. Mass.:
80469.77
Organism:
Candida albicans
Description:
ChEMBL_663643
Residue:
690
Sequence:
GTIYWMYTAYNSPTLYTKHYVQTINQQPLASSRWAACAIGGVLASFIQILATLFEWIFVPREWAGAQHLSRRMLFLVLIFLLNLVPPVYTFQITKLVIYSKSAYAVSIVGFFIAVATLVFFAVMPLGGLFTSYMNKRSRRYIASQTFTANYIKLKGLDMWMSYLLWFLVFLAKLVESYFFLTLSLRDPIRNLSTMTMRCVGEVWYKDIVCRNQAKIVLGLMYLVDLLLFFLDTYMWYIICNCIFSIGRSFYLGISILTPWRNIFTRLPKRIYSKILATTEMEIKYKPKVLISQIWNAIVISMYREHLLAIDHVQKLLYHQVPSEIEGKRTLRAPTFFVSQDDNNFETEFFPRNSEAERRISFFAQSLATPMPEPLPVDNMPTFTVFTPHYSEKILLSLREIIREDDQFSRVTLLEYLKQLHPVEWDCFVKDTKILAEETAAYENGDDSEKLSEDGLKSKIDDLPFYCIGFKSAAPEYTLRTRIWASLRSQTLYRTVSGFMNYARAIKLLYRVENPELVQYFGGDPEGLELALERMARRKFRFLVSMQRLSKFKDDEMENAEFLLRAYPDLQIAYLDEEPALNEDEEPRVYSALIDGHCEMLENGRRRPKFRVQLSGNPILGDGKSDNQNHAVIFHRGEYIQLIDANQDNYLEECLKIRSVLAEFEEMNVEHVNPYAPNLKSEDNNTKKDP
  
Inhibitor
Name:
BDBM50327027
Synonyms:
(1S,3R,4S,5R)-1,3,4,5-tetrahydroxy-N-(3-hydroxy-1-(4-(octyloxy)phenylamino)-1-oxobutan-2-yl)cyclohexanecarboxamide | CHEMBL1254665
Type:
Small organic molecule
Emp. Form.:
C25H40N2O8
Mol. Mass.:
496.5937
SMILES:
CCCCCCCCOc1ccc(NC(=O)C(NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@H](O)C2)C(C)O)cc1 |r,wU:20.19,23.23,wD:20.20,27.27,25.25,(14.12,7.72,;12.59,7.72,;11.82,6.39,;10.29,6.39,;9.53,5.06,;8,5.06,;7.23,3.73,;5.7,3.73,;4.95,2.39,;4.95,.85,;3.62,.08,;3.62,-1.47,;4.95,-2.24,;4.95,-3.78,;6.29,-4.55,;6.29,-6.09,;7.62,-3.78,;8.96,-4.55,;8.95,-6.09,;7.62,-6.86,;10.29,-6.86,;10.28,-5.31,;11.61,-6.08,;12.95,-6.86,;14.28,-6.09,;12.94,-8.4,;14.27,-9.18,;11.6,-9.16,;11.6,-10.7,;10.28,-8.39,;7.62,-2.24,;6.84,-.89,;8.96,-1.47,;6.29,-1.47,;6.29,.08,)|
Structure:
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