Reaction Details Report a problem with these data
Target
Catenin beta-1
Ligand
BDBM50436054
Substrate
n/a
Meas. Tech.
ChEMBL_968784 (CHEMBL2399439)
IC50
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:
BDBM50436054
Synonyms:
CHEMBL2397077
Type:
Small organic molecule
Emp. Form.:
C111H178N40O20
Mol. Mass.:
2392.857
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](CCCN=C(N)N)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:8.8,18.18,2.2,31.31,23.23,42.42,59.60,81.82,102.105,116.127,134.151,148.162,159.173,wD:4.3,18.39,52.53,70.71,88.89,8.116,127.130,c:13,(25.34,-10.98,;23.99,-10.24,;23.95,-8.7,;25.26,-7.9,;22.59,-7.97,;21.26,-8.77,;19.92,-8.05,;19.87,-6.51,;18.58,-8.85,;17.81,-10.16,;19.34,-10.17,;18.57,-11.5,;19.33,-12.83,;31.04,-10.48,;31.81,-9.15,;31.04,-7.82,;31.82,-6.49,;31.05,-5.16,;31.82,-3.84,;32.58,-5.16,;30.46,-3.12,;29.14,-3.92,;29.18,-5.46,;27.77,-3.19,;27.73,-1.65,;29.05,-.83,;30.42,-1.57,;29.01,.71,;26.48,-3.99,;25.11,-3.27,;25.08,-1.73,;23.81,-4.07,;22.47,-3.34,;22.42,-1.8,;21.04,-1.07,;23.72,-.98,;23.86,-5.61,;22.55,-6.43,;21.18,-5.69,;33.14,-3.04,;33.09,-1.5,;34.5,-3.76,;35.81,-2.96,;35.76,-1.42,;37.08,-.6,;37.2,.95,;38.69,1.3,;39.49,-.02,;38.5,-1.19,;37.16,-3.69,;37.22,-5.23,;38.47,-2.88,;39.83,-3.61,;39.87,-5.15,;38.56,-5.96,;41.24,-5.89,;41.14,-2.8,;41.09,-1.26,;42.49,-3.53,;43.81,-2.72,;43.76,-1.18,;45.09,-.37,;45.05,1.18,;46.35,2,;46.31,3.54,;44.96,4.26,;47.62,4.34,;45.18,-3.45,;45.23,-4.99,;46.5,-2.64,;47.84,-3.37,;47.89,-4.92,;49.25,-5.65,;49.29,-7.19,;50.65,-7.93,;50.7,-9.47,;52.06,-10.2,;49.38,-10.28,;49.15,-2.56,;49.12,-1.02,;50.52,-3.3,;51.83,-2.49,;51.79,-.94,;50.43,-.21,;53.11,-.14,;53.19,-3.22,;53.24,-4.76,;54.51,-2.41,;55.87,-3.14,;55.91,-4.69,;57.27,-5.42,;58.65,-4.74,;59.71,-5.87,;58.99,-7.22,;59.5,-8.68,;58.5,-9.85,;56.98,-9.57,;56.47,-8.12,;57.48,-6.94,;57.18,-2.34,;57.13,-.79,;58.52,-3.07,;59.84,-2.26,;59.8,-.72,;61.11,.1,;61.07,1.65,;62.38,2.45,;63.74,1.72,;65.06,2.53,;63.79,.18,;61.2,-2.99,;62.51,-2.18,;61.25,-4.53,;17.24,-8.1,;15.92,-8.88,;15.95,-10.42,;14.59,-8.13,;14.57,-6.6,;15.88,-5.81,;15.86,-4.28,;17.23,-3.46,;17.21,-1.86,;18.58,-1.05,;15.81,-1.09,;13.26,-8.92,;11.93,-8.17,;11.9,-6.64,;10.6,-8.95,;10.47,-10.49,;8.97,-10.83,;8.19,-9.51,;9.2,-8.35,;8.86,-6.86,;9.99,-5.81,;7.39,-6.4,;7.05,-4.91,;8.18,-3.86,;9.67,-4.16,;10.42,-2.83,;9.39,-1.71,;9.53,-.17,;8.27,.72,;6.87,.07,;6.74,-1.46,;7.99,-2.34,;6.26,-7.45,;4.8,-6.99,;4.46,-5.5,;3.67,-8.04,;2.21,-7.58,;1.86,-6.09,;.4,-5.63,;.06,-4.13,;-1.42,-3.68,;-1.77,-2.18,;-2.55,-4.73,;4.01,-9.53,;2.89,-10.57,;1.42,-10.12,;3.22,-12.07,;2.1,-13.11,;.63,-12.66,;-.49,-13.71,;-1.97,-13.25,;-3.09,-14.3,;-4.56,-13.84,;-2.75,-15.79,;4.69,-12.52,;5.03,-14.02,;6.5,-14.48,;3.91,-15.07,)|
Structure:
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