Reaction Details Report a problem with these data
Target
Catenin beta-1
Ligand
BDBM50436057
Substrate
n/a
Meas. Tech.
ChEMBL_968781 (CHEMBL2399334)
Kd
5000±n/a nM
Citation
 Hahne, G; Grossmann, TN Direct targeting of฿-catenin: Inhibition of protein-protein interactions for the inactivation of Wnt signaling. Bioorg Med Chem 21:4020-6 (2013) [PubMed]  Article 
Target
Name:
Catenin beta-1
Synonyms:
CTNB1_HUMAN | CTNNB | CTNNB1
Type:
PROTEIN
Mol. Mass.:
85484.08
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1504364
Residue:
781
Sequence:
MATQADLMELDMAMEPDRKAAVSHWQQQSYLDSGIHSGATTTAPSLSGKGNPEEEDVDTSQVLYEWEQGFSQSFTQEQVADIDGQYAMTRAQRVRAAMFPETLDEGMQIPSTQFDAAHPTNVQRLAEPSQMLKHAVVNLINYQDDAELATRAIPELTKLLNDEDQVVVNKAAVMVHQLSKKEASRHAIMRSPQMVSAIVRTMQNTNDVETARCTAGTLHNLSHHREGLLAIFKSGGIPALVKMLGSPVDSVLFYAITTLHNLLLHQEGAKMAVRLAGGLQKMVALLNKTNVKFLAITTDCLQILAYGNQESKLIILASGGPQALVNIMRTYTYEKLLWTTSRVLKVLSVCSSNKPAIVEAGGMQALGLHLTDPSQRLVQNCLWTLRNLSDAATKQEGMEGLLGTLVQLLGSDDINVVTCAAGILSNLTCNNYKNKMMVCQVGGIEALVRTVLRAGDREDITEPAICALRHLTSRHQEAEMAQNAVRLHYGLPVVVKLLHPPSHWPLIKATVGLIRNLALCPANHAPLREQGAIPRLVQLLVRAHQDTQRRTSMGGTQQQFVEGVRMEEIVEGCTGALHILARDVHNRIVIRGLNTIPLFVQLLYSPIENIQRVAAGVLCELAQDKEAAEAIEAEGATAPLTELLHSRNEGVATYAAAVLFRMSEDKPQDYKKRLSVELTSSLFRTEPMAWNETADLGLDIGAQGEPLGYRQDDPSYRSFHSGGYGQDALGMDPMMEHEMGGHHPGADYPVDGLPDLGHAQDLMDGLPPGDSNQLAWFDTDL
  
Inhibitor
Name:
BDBM50436057
Synonyms:
CHEMBL2397072
Type:
Small organic molecule
Emp. Form.:
C86H141N25O31S
Mol. Mass.:
2053.254
SMILES:
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(O)=O |r,wU:47.48,30.35,14.19,4.4,65.65,82.82,99.100,119.120,134.135,wD:38.44,23.22,8.10,2.2,57.57,73.73,92.93,108.109,126.127,(13.12,-22.59,;13.12,-24.13,;14.45,-24.9,;15.78,-24.13,;14.45,-26.44,;13.12,-27.21,;11.78,-26.44,;11.78,-24.9,;10.45,-27.21,;10.44,-28.75,;9.11,-29.51,;9.12,-26.44,;7.78,-27.21,;7.78,-28.75,;6.45,-26.44,;6.45,-24.9,;7.78,-24.13,;7.78,-22.59,;6.45,-21.82,;9.12,-21.82,;5.11,-27.21,;3.78,-26.44,;3.78,-24.9,;2.41,-27.14,;2.41,-28.69,;.75,-28.93,;0,-27.43,;1.2,-26.25,;1.08,-24.72,;2.35,-23.85,;-.32,-24.05,;-.43,-22.51,;.85,-21.65,;.74,-20.11,;2.24,-22.31,;-1.59,-24.92,;-2.98,-24.25,;-3.09,-22.71,;-4.25,-25.12,;-4.14,-26.65,;-2.74,-27.32,;-2.62,-28.86,;-3.9,-29.72,;-1.24,-29.52,;-5.64,-24.45,;-6.9,-25.32,;-6.8,-26.85,;-8.3,-24.65,;-9.56,-25.52,;-8.41,-23.11,;-7.14,-22.24,;-7.25,-20.71,;-8.63,-20.04,;-5.97,-19.84,;15.78,-27.21,;15.78,-28.75,;17.12,-26.44,;18.45,-27.21,;18.45,-28.75,;19.79,-29.52,;19.79,-31.06,;21.12,-28.75,;19.79,-26.44,;19.79,-24.9,;21.12,-27.21,;22.45,-26.44,;22.45,-24.9,;23.79,-24.13,;25.12,-24.9,;23.79,-22.59,;23.79,-27.21,;23.79,-28.75,;25.12,-26.44,;26.45,-27.21,;26.45,-28.75,;27.79,-29.52,;27.79,-31.06,;26.45,-31.83,;29.12,-31.83,;27.79,-26.44,;27.79,-24.9,;29.12,-27.21,;30.45,-26.44,;30.45,-24.9,;31.79,-24.13,;33.19,-24.76,;34.22,-23.62,;33.45,-22.29,;31.95,-22.6,;31.79,-27.21,;31.79,-28.75,;33.12,-26.44,;34.46,-27.21,;34.46,-28.75,;35.79,-29.52,;33.12,-29.52,;35.79,-26.44,;35.79,-24.9,;37.12,-27.21,;38.46,-26.44,;38.46,-24.9,;39.79,-24.13,;39.79,-22.59,;38.46,-21.82,;41.12,-21.82,;39.79,-27.21,;39.79,-28.75,;41.12,-26.44,;42.46,-27.21,;42.46,-28.75,;43.79,-29.52,;43.79,-31.06,;45.12,-31.83,;45.12,-33.37,;43.79,-34.14,;46.46,-34.14,;43.79,-26.44,;43.79,-24.9,;45.12,-27.21,;46.46,-26.44,;46.46,-24.9,;47.79,-24.13,;45.12,-24.13,;47.79,-27.21,;47.79,-28.75,;49.13,-26.44,;50.46,-27.21,;50.46,-28.75,;51.79,-29.52,;51.79,-31.06,;53.13,-31.83,;51.79,-26.44,;51.79,-24.9,;53.13,-27.21,;54.46,-26.44,;54.46,-24.9,;55.79,-24.13,;55.79,-22.59,;57.13,-21.82,;57.13,-20.28,;55.79,-27.21,;57.13,-26.44,;55.79,-28.75,)|
Structure:
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