Target
Catenin beta-1
Ligand
BDBM50436055
Substrate
n/a
Meas. Tech.
ChEMBL_968784 (CHEMBL2399439)
IC50
5000±n/a nM
Citation
 Hahne, GGrossmann, 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:
BDBM50436055
Synonyms:
CHEMBL2397076
Type:
Small organic molecule
Emp. Form.:
C110H174N38O21
Mol. Mass.:
2364.8006
SMILES:
CC[C@H](C)[C@@H]1NC(=O)[C@](C)(CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O |r,wU:8.8,18.18,2.2,31.31,23.23,42.42,59.60,81.82,102.105,116.125,132.149,146.160,157.171,wD:4.3,18.39,52.53,70.71,88.89,8.116,125.128,c:13,(20.12,-51.04,;18.77,-50.3,;18.73,-48.76,;20.04,-47.96,;17.37,-48.03,;16.05,-48.83,;14.7,-48.11,;14.65,-46.57,;13.36,-48.91,;12.59,-50.22,;14.13,-50.23,;13.35,-51.56,;14.12,-52.89,;25.82,-50.54,;26.59,-49.21,;25.83,-47.88,;26.6,-46.55,;25.84,-45.22,;26.6,-43.9,;27.36,-45.22,;25.24,-43.18,;23.93,-43.98,;23.96,-45.52,;22.55,-43.25,;22.51,-41.71,;23.83,-40.89,;25.2,-41.63,;23.79,-39.35,;21.26,-44.05,;19.9,-43.33,;19.86,-41.79,;18.59,-44.13,;17.25,-43.4,;17.2,-41.86,;15.82,-41.13,;18.5,-41.05,;18.64,-45.67,;17.33,-46.49,;15.96,-45.75,;27.92,-43.1,;27.88,-41.56,;29.28,-43.82,;30.59,-43.02,;30.55,-41.48,;31.86,-40.66,;31.98,-39.12,;33.47,-38.76,;34.28,-40.08,;33.28,-41.25,;31.94,-43.75,;32,-45.29,;33.25,-42.94,;34.61,-43.67,;34.65,-45.21,;33.34,-46.02,;36.02,-45.95,;35.92,-42.86,;35.87,-41.32,;37.28,-43.59,;38.59,-42.78,;38.54,-41.24,;39.88,-40.43,;39.83,-38.89,;41.13,-38.08,;41.1,-36.54,;39.74,-35.81,;42.4,-35.73,;39.96,-43.51,;40.01,-45.05,;41.28,-42.7,;42.62,-43.43,;42.67,-44.98,;44.03,-45.71,;44.07,-47.25,;45.43,-47.99,;45.48,-49.53,;46.84,-50.26,;44.16,-50.34,;43.94,-42.62,;43.9,-41.08,;45.3,-43.36,;46.61,-42.55,;46.57,-41,;45.21,-40.27,;47.89,-40.2,;47.97,-43.28,;48.02,-44.82,;49.29,-42.47,;50.65,-43.2,;50.69,-44.75,;52.05,-45.48,;53.43,-44.81,;54.5,-45.93,;53.77,-47.28,;54.28,-48.74,;53.28,-49.92,;51.77,-49.63,;51.25,-48.18,;52.26,-47,;51.96,-42.4,;51.91,-40.85,;53.3,-43.13,;54.62,-42.32,;54.58,-40.78,;55.89,-39.97,;55.85,-38.42,;57.16,-37.61,;58.52,-38.35,;59.84,-37.54,;58.57,-39.89,;55.98,-43.05,;57.29,-42.24,;56.03,-44.59,;12.02,-48.16,;10.71,-48.95,;10.73,-50.48,;9.37,-48.19,;9.35,-46.66,;10.66,-45.87,;10.64,-44.34,;9.3,-43.59,;11.96,-43.56,;8.05,-48.98,;6.71,-48.23,;6.69,-46.7,;5.38,-49.01,;5.25,-50.55,;3.76,-50.89,;2.97,-49.57,;3.98,-48.41,;3.64,-46.92,;4.77,-45.87,;2.18,-46.46,;1.83,-44.97,;2.96,-43.92,;4.45,-44.22,;5.2,-42.89,;4.17,-41.77,;4.31,-40.23,;3.05,-39.35,;1.65,-40,;1.52,-41.52,;2.77,-42.4,;1.04,-47.51,;-.42,-47.05,;-.77,-45.56,;-1.55,-48.1,;-3.02,-47.64,;-3.36,-46.15,;-4.83,-45.69,;-5.18,-44.19,;-6.64,-43.74,;-6.98,-42.24,;-7.76,-44.79,;-1.21,-49.59,;-2.35,-50.63,;-3.81,-50.18,;-2.01,-52.13,;-3.12,-53.17,;-4.59,-52.72,;-5.71,-53.77,;-7.19,-53.31,;-8.31,-54.36,;-9.78,-53.9,;-7.97,-55.85,;-.54,-52.58,;-.2,-54.08,;1.28,-54.54,;-1.32,-55.13,)|
Structure:
Search PDB for entries with ligand similarity: