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BDBM50147974 (S)-2-[2-((R)-1-Carbamimidoyl-piperidin-3-yl)-acetylamino]-3-(4-phenylethynyl-phenyl)-propionic acid methyl ester::2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-PHENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER::CHEMBL419362

SMILES: COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)C[C@H]1CCCN(C1)C(N)=N

InChI Key: InChIKey=MRNGXYMKYHNMLV-PKTZIBPZSA-N

Data: 2 IC50  1 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50147974   
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
Interleukin-2 receptor alpha chain


(Mus musculus)
BDBM50147974
PNG
((S)-2-[2-((R)-1-Carbamimidoyl-piperidin-3-yl)-acet...)
Show SMILES COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)C[C@H]1CCCN(C1)C(N)=N
Show InChI InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse Interleukin-2 receptor alpha


J Med Chem 47: 3111-30 (2004)


Article DOI: 10.1021/jm049967u
BindingDB Entry DOI: 10.7270/Q2TQ6280
More data for this
Ligand-Target Pair
Interleukin-2 receptor alpha chain


(Homo sapiens (Human))
BDBM50147974
PNG
((S)-2-[2-((R)-1-Carbamimidoyl-piperidin-3-yl)-acet...)
Show SMILES COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)C[C@H]1CCCN(C1)C(N)=N
Show InChI InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of IL2 receptor alpha (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-013-0564-x
BindingDB Entry DOI: 10.7270/Q20V8GP1
More data for this
Ligand-Target Pair
Interleukin-2 receptor alpha chain


(Mus musculus)
BDBM50147974
PNG
((S)-2-[2-((R)-1-Carbamimidoyl-piperidin-3-yl)-acet...)
Show SMILES COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)C[C@H]1CCCN(C1)C(N)=N
Show InChI InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m1/s1
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Article
PubMed
n/an/an/an/a 1.00E+5n/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effective concentration required against phosphorylation of Mammary gland factor/STAT5


J Med Chem 47: 3111-30 (2004)


Article DOI: 10.1021/jm049967u
BindingDB Entry DOI: 10.7270/Q2TQ6280
More data for this
Ligand-Target Pair