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BDBM50436055 CHEMBL2397076

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

InChI Key: InChIKey=TULKZPPUJGHFFE-OZVQFKKWNA-N

Data: 1 IC50  1 Kd

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50436055   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Catenin beta-1


(Homo sapiens (Human))
BDBM50436055
PNG
(CHEMBL2397076)
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](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
Show InChI InChI=1/C110H174N38O21/c1-12-61(8)86-100(166)139-76(49-58(2)3)92(158)138-79(53-83(151)152)96(162)147-109(10,41-21-15-13-14-16-22-42-110(11,103(169)145-86)146-95(161)75(39-40-82(111)150)136-97(163)81-38-28-48-148(81)101(167)80(51-64-55-130-69-32-20-18-30-67(64)69)141-90(156)72(35-25-45-126-106(117)118)134-88(154)71(132-62(9)149)34-24-44-125-105(115)116)102(168)142-78(52-65-56-123-57-131-65)94(160)144-84(59(4)5)98(164)137-73(36-26-46-127-107(119)120)89(155)135-74(37-27-47-128-108(121)122)91(157)143-85(60(6)7)99(165)140-77(50-63-54-129-68-31-19-17-29-66(63)68)93(159)133-70(87(112)153)33-23-43-124-104(113)114/h13-14,17-20,29-32,54-61,70-81,84-86,129-130H,12,15-16,21-28,33-53H2,1-11H3,(H2,111,150)(H2,112,153)(H,123,131)(H,132,149)(H,133,159)(H,134,154)(H,135,155)(H,136,163)(H,137,164)(H,138,158)(H,139,166)(H,140,165)(H,141,156)(H,142,168)(H,143,157)(H,144,160)(H,145,169)(H,146,161)(H,147,162)(H,151,152)(H4,113,114,124)(H4,115,116,125)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)/b14-13-/t61-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,84-,85-,86-,109-,110-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 13n/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
Catenin beta-1


(Homo sapiens (Human))
BDBM50436055
PNG
(CHEMBL2397076)
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](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
Show InChI InChI=1/C110H174N38O21/c1-12-61(8)86-100(166)139-76(49-58(2)3)92(158)138-79(53-83(151)152)96(162)147-109(10,41-21-15-13-14-16-22-42-110(11,103(169)145-86)146-95(161)75(39-40-82(111)150)136-97(163)81-38-28-48-148(81)101(167)80(51-64-55-130-69-32-20-18-30-67(64)69)141-90(156)72(35-25-45-126-106(117)118)134-88(154)71(132-62(9)149)34-24-44-125-105(115)116)102(168)142-78(52-65-56-123-57-131-65)94(160)144-84(59(4)5)98(164)137-73(36-26-46-127-107(119)120)89(155)135-74(37-27-47-128-108(121)122)91(157)143-85(60(6)7)99(165)140-77(50-63-54-129-68-31-19-17-29-66(63)68)93(159)133-70(87(112)153)33-23-43-124-104(113)114/h13-14,17-20,29-32,54-61,70-81,84-86,129-130H,12,15-16,21-28,33-53H2,1-11H3,(H2,111,150)(H2,112,153)(H,123,131)(H,132,149)(H,133,159)(H,134,154)(H,135,155)(H,136,163)(H,137,164)(H,138,158)(H,139,166)(H,140,165)(H,141,156)(H,142,168)(H,143,157)(H,144,160)(H,145,169)(H,146,161)(H,147,162)(H,151,152)(H4,113,114,124)(H4,115,116,125)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)/b14-13-/t61-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,84-,85-,86-,109-,110-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of beta-catenin-mediated transcriptional activity in Wnt3a-stimulated human HeLa cells after 24 hrs by Dual-Glo luciferase reporter gene a...


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