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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Catenin beta-1' and Ligand = 'BDBM50436056'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Catenin beta-1


(Homo sapiens (Human))
BDBM50436056
PNG
(CHEMBL2397073)
Show 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](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)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 |r,wU:18.18,8.8,139.142,122.129,106.113,4.3,23.23,42.42,59.60,79.80,94.95,wD:130.138,115.116,8.104,2.2,31.31,18.19,52.53,68.69,86.87,c:13,(13.27,-42.64,;13.27,-44.18,;14.61,-44.95,;15.94,-44.18,;14.61,-46.49,;13.27,-47.26,;11.94,-46.49,;11.94,-44.95,;10.6,-47.26,;9.83,-48.58,;11.36,-48.59,;10.59,-49.92,;11.35,-51.25,;10.58,-52.59,;11.35,-53.92,;27.36,-51.25,;26.6,-49.92,;27.37,-48.59,;26.61,-47.26,;25.84,-48.58,;25.28,-46.49,;23.94,-47.26,;23.94,-48.8,;22.61,-46.49,;22.61,-44.95,;23.94,-44.18,;25.28,-44.95,;23.94,-42.64,;21.27,-47.26,;19.94,-46.49,;19.94,-44.95,;18.61,-47.26,;18.61,-48.8,;19.94,-49.57,;19.94,-51.11,;21.27,-48.8,;17.27,-46.49,;15.94,-47.26,;15.94,-48.8,;27.94,-46.49,;27.94,-44.95,;29.28,-47.26,;30.61,-46.49,;30.61,-44.95,;31.94,-44.18,;33.35,-44.81,;34.37,-43.67,;33.61,-42.34,;32.1,-42.66,;31.94,-47.26,;31.94,-48.8,;33.28,-46.49,;34.61,-47.26,;34.61,-48.8,;35.94,-49.57,;33.28,-49.57,;35.94,-46.49,;35.94,-44.95,;37.28,-47.26,;38.61,-46.49,;38.61,-44.95,;39.95,-44.18,;39.95,-42.64,;38.61,-41.87,;41.28,-41.87,;39.95,-47.26,;39.95,-48.8,;41.28,-46.49,;42.61,-47.26,;42.61,-48.8,;43.95,-49.57,;43.95,-51.11,;45.28,-51.88,;45.28,-53.42,;43.95,-54.19,;46.61,-54.19,;43.95,-46.49,;43.95,-44.95,;45.28,-47.26,;46.61,-46.49,;46.61,-44.95,;47.95,-44.18,;45.28,-44.18,;47.95,-47.26,;47.95,-48.8,;49.28,-46.49,;50.61,-47.26,;50.61,-48.8,;51.95,-49.57,;51.95,-51.11,;53.28,-51.88,;51.95,-46.49,;51.95,-44.95,;53.28,-47.26,;54.62,-46.49,;54.62,-44.95,;55.95,-44.18,;55.95,-42.64,;57.28,-41.87,;57.28,-40.33,;55.95,-47.26,;57.28,-46.49,;55.95,-48.8,;9.27,-46.49,;7.94,-47.26,;7.94,-48.8,;6.6,-46.49,;6.6,-44.95,;7.94,-44.18,;7.94,-42.64,;6.6,-41.87,;9.27,-41.87,;5.27,-47.26,;3.94,-46.49,;3.94,-44.95,;2.56,-47.19,;2.56,-48.74,;.9,-48.99,;.16,-47.49,;1.35,-46.3,;1.24,-44.77,;2.51,-43.9,;-.16,-44.1,;-.28,-42.56,;1.01,-41.7,;.89,-40.16,;2.39,-42.36,;-1.44,-44.97,;-2.82,-44.3,;-2.94,-42.76,;-4.1,-45.17,;-3.98,-46.7,;-2.58,-47.37,;-2.47,-48.91,;-3.74,-49.77,;-1.08,-49.57,;-5.48,-44.5,;-6.74,-45.37,;-6.64,-46.9,;-8.14,-44.7,;-9.4,-45.57,;-8.26,-43.16,;-6.98,-42.3,;-7.1,-40.76,;-8.48,-40.09,;-5.82,-39.89,)|
Show InChI InChI=1S/C92H151N25O28S/c1-12-50(8)72-85(140)109-59(41-47(2)3)78(133)108-61(44-69(126)127)81(136)116-91(9,35-18-15-13-14-16-19-36-92(10,89(145)114-72)115-80(135)56(29-33-68(124)125)104-82(137)63-25-22-39-117(63)86(141)62(43-65(96)119)110-75(130)55(28-32-67(122)123)102-73(128)52(94)26-31-66(120)121)88(144)111-60(42-51-45-99-46-101-51)79(134)113-71(49(6)7)83(138)105-54(27-30-64(95)118)74(129)103-53(24-21-38-100-90(97)98)77(132)112-70(48(4)5)84(139)106-57(34-40-146-11)76(131)107-58(87(142)143)23-17-20-37-93/h13-14,45-50,52-63,70-72H,12,15-44,93-94H2,1-11H3,(H2,95,118)(H2,96,119)(H,99,101)(H,102,128)(H,103,129)(H,104,137)(H,105,138)(H,106,139)(H,107,131)(H,108,133)(H,109,140)(H,110,130)(H,111,144)(H,112,132)(H,113,134)(H,114,145)(H,115,135)(H,116,136)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,142,143)(H4,97,98,100)/b14-13-/t50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70-,71-,72-,91-,92-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 60n/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Binding affinity to human beta-catenin expressed in Escherichia coli BL21 after 45 mins by fluorescence polarization assay


Bioorg Med Chem 21: 4020-6 (2013)


Article DOI: 10.1016/j.bmc.2013.02.050
BindingDB Entry DOI: 10.7270/Q2BP046Z
More data for this
Ligand-Target Pair