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Target
WD repeat-containing protein 5
Ligand
BDBM50318532
Substrate
n/a
Meas. Tech.
ChEMBL_633069 (CHEMBL1118769)
IC50
940±n/a nM
Citation
 Karatas, H; Townsend, EC; Bernard, D; Dou, Y; Wang, S Analysis of the binding of mixed lineage leukemia 1 (MLL1) and histone 3 peptides to WD repeat domain 5 (WDR5) for the design of inhibitors of the MLL1-WDR5 interaction. J Med Chem 53:5179-85 (2010) [PubMed]  Article 
Target
Name:
WD repeat-containing protein 5
Synonyms:
BIG3 | WD repeat-containing protein 5 | WD repeat-containing protein 5 (WDR5) | WD repeat-containing protein 5 (WRD5) | WDR5 | WDR5_HUMAN
Type:
Protein
Mol. Mass.:
36597.13
Organism:
Homo sapiens (Human)
Description:
P61964
Residue:
334
Sequence:
MATEEKKPETEAARAQPTPSSSATQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
  
Inhibitor
Name:
BDBM50318532
Synonyms:
(7S,24S,27S,30S,33S,36S,39S,42S)-36-((1H-imidazol-5-yl)methyl)-42-((2S,5S,8S,11S)-14-amino-5-(3-guanidinopropyl)-11-(hydroxymethyl)-2,8-dimethyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-27-(4-aminobutyl)-7-carbamoyl-1-(2-carboxy-6-(6-hydroxy-3-oxo-3H-xanthen-9-yl)phenyl)-30-(3-guanidinopropyl)-24-(hydroxymethyl)-33-isobutyl-39-isopropyl-1,9,16,23,26,29,32,35,38,41-decaoxo-2,8,15,22,25,28,31,34,37,40-decaazapentatetracontan-45-oic acid | CHEMBL1082288
Type:
Small organic molecule
Emp. Form.:
C95H142N26O26
Mol. Mass.:
2064.3026
SMILES:
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1c(cccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(O)=O)C(N)=O |r,wU:69.69,22.28,89.89,52.55,8.15,36.44,111.111,wD:31.32,47.48,80.80,18.19,4.4,(43.74,-13.33,;43.76,-11.8,;45.1,-11.04,;42.44,-11.01,;42.45,-9.48,;41.13,-8.68,;39.79,-9.44,;39.77,-10.98,;38.46,-8.66,;38.48,-7.12,;39.82,-6.36,;41.18,-6.99,;42.26,-5.86,;41.49,-4.51,;39.99,-4.83,;37.11,-9.41,;35.78,-8.64,;35.8,-7.1,;34.43,-9.4,;33.11,-8.6,;31.77,-9.36,;31.75,-10.9,;30.45,-8.58,;30.47,-7.04,;31.79,-6.28,;31.81,-4.74,;30.5,-3.96,;33.15,-3.98,;29.11,-9.34,;27.78,-8.57,;27.79,-7.03,;26.44,-9.33,;26.43,-10.87,;25.12,-8.54,;23.78,-9.3,;23.77,-10.84,;22.47,-8.51,;22.48,-6.97,;23.81,-6.22,;23.83,-4.68,;25.17,-3.92,;25.17,-2.38,;23.85,-1.6,;26.52,-1.61,;21.13,-9.26,;19.8,-8.49,;19.81,-6.95,;18.45,-9.25,;18.43,-10.79,;17.13,-8.46,;15.8,-9.22,;15.78,-10.76,;14.46,-8.43,;14.47,-6.89,;15.84,-6.14,;13.12,-9.2,;11.78,-8.43,;11.8,-6.89,;10.44,-9.19,;9.14,-8.41,;7.79,-9.15,;6.48,-8.35,;7.76,-10.69,;34.42,-10.94,;35.76,-11.72,;33.07,-11.69,;43.78,-8.72,;43.8,-7.18,;45.12,-9.49,;46.46,-8.74,;46.47,-7.2,;47.81,-6.43,;47.83,-4.89,;49.17,-4.14,;49.16,-2.6,;47.87,-1.81,;50.52,-1.83,;47.79,-9.51,;47.77,-11.05,;49.13,-8.75,;50.46,-9.53,;50.45,-11.07,;51.78,-11.85,;51.77,-13.39,;53.08,-14.17,;53.07,-15.71,;51.8,-8.77,;51.82,-7.23,;53.13,-9.55,;54.47,-8.8,;54.48,-7.26,;55.83,-6.5,;55.8,-9.58,;55.78,-11.12,;57.13,-8.82,;58.46,-9.6,;59.81,-8.84,;61.13,-9.63,;62.47,-8.87,;63.8,-9.65,;65.14,-8.89,;65.16,-7.35,;66.47,-9.68,;67.81,-8.92,;69.14,-9.71,;70.48,-8.95,;71.8,-9.74,;73.14,-8.99,;74.48,-9.76,;74.48,-11.3,;75.81,-8.98,;75.81,-7.44,;74.5,-6.68,;74.5,-5.12,;73.19,-4.36,;73.19,-2.8,;71.84,-2.05,;71.83,-.51,;73.19,.27,;70.51,.25,;69.17,-.48,;67.85,.31,;67.88,1.85,;69.22,2.61,;70.54,1.81,;72.09,3.07,;71.59,4.52,;70.07,4.81,;69.57,6.27,;70.58,7.42,;70.09,8.88,;72.09,7.13,;72.59,5.7,;74.11,5.4,;74.62,3.95,;76.1,3.67,;76.62,2.23,;78.14,1.95,;75.61,1.07,;74.1,1.33,;73.61,2.79,;69.17,-2.02,;67.84,-2.8,;70.5,-2.78,;77.16,-6.66,;77.17,-5.15,;78.52,-7.44,)|
Structure:
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