BDBM223311 123C4

SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1

InChI Key

Data  1 KI  12 Kd  9 ITC

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 223311   

TargetEphrin type-A receptor 4 [29-209](Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

LigandPNGBDBM223311(123C4)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
Affinity DataKi:  640nM ΔG°:  -8.44kcal/molepH: 7.2 T: 2°CAssay Description:For competitive binding assays, 1 mL of 200 mM EphA4-LBD was pre-incubated with the tested compounds at various concentrations in 98 mL of PBS (pH 7....More data for this Ligand-Target Pair
TargetEphrin type-A receptor 3 [29-207](Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

LigandPNGBDBM223311(123C4)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
Affinity DataKd:  4.55E+3nMpH: 6.5 T: 2°CAssay Description:The purified EphA proteins (EphA4-LBD, EphA3-LBD, and EphA2-LBD) were dissolved in 50 mM potassium phosphate buffer (pH 6.5) containing 100 mM NaCl. ...More data for this Ligand-Target Pair
TargetEphrin type-A receptor 4 [29-209,I59G](Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

LigandPNGBDBM223311(123C4)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
Affinity DataKd:  3.66E+3nMpH: 6.5 T: 2°CAssay Description:The purified EphA proteins (EphA4-LBD, EphA3-LBD, and EphA2-LBD) were dissolved in 50 mM potassium phosphate buffer (pH 6.5) containing 100 mM NaCl. ...More data for this Ligand-Target Pair
TargetEphrin type-A receptor 4 [29-209,I59A](Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

LigandPNGBDBM223311(123C4)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
Affinity DataKd:  9.09E+3nMpH: 6.5 T: 2°CAssay Description:The purified EphA proteins (EphA4-LBD, EphA3-LBD, and EphA2-LBD) were dissolved in 50 mM potassium phosphate buffer (pH 6.5) containing 100 mM NaCl. ...More data for this Ligand-Target Pair
TargetEphrin type-A receptor 4 [29-209,I67A](Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

LigandPNGBDBM223311(123C4)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
Affinity DataKd:  780nMpH: 6.5 T: 2°CAssay Description:The purified EphA proteins (EphA4-LBD, EphA3-LBD, and EphA2-LBD) were dissolved in 50 mM potassium phosphate buffer (pH 6.5) containing 100 mM NaCl. ...More data for this Ligand-Target Pair
TargetEphrin type-A receptor 3(Homo sapiens (Human))
University of California

Curated by ChEMBL
LigandPNGBDBM223311(123C4)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
Affinity DataKd: >1.00E+4nMAssay Description:Binding affinity to N-terminal His tagged EphA3 LBD (unknown origin) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetEphrin type-A receptor 4 [29-209,M60A](Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

LigandPNGBDBM223311(123C4)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
Affinity DataKd:  350nMpH: 6.5 T: 2°CAssay Description:The purified EphA proteins (EphA4-LBD, EphA3-LBD, and EphA2-LBD) were dissolved in 50 mM potassium phosphate buffer (pH 6.5) containing 100 mM NaCl. ...More data for this Ligand-Target Pair
TargetEphrin type-A receptor 4 [29-209,M164A](Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

LigandPNGBDBM223311(123C4)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
Affinity DataKd:  62nMpH: 6.5 T: 2°CAssay Description:The purified EphA proteins (EphA4-LBD, EphA3-LBD, and EphA2-LBD) were dissolved in 50 mM potassium phosphate buffer (pH 6.5) containing 100 mM NaCl. ...More data for this Ligand-Target Pair
TargetEphrin type-A receptor 4 [29-209,D61G,E62G](Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

LigandPNGBDBM223311(123C4)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
Affinity DataKd:  340nMpH: 6.5 T: 2°CAssay Description:The purified EphA proteins (EphA4-LBD, EphA3-LBD, and EphA2-LBD) were dissolved in 50 mM potassium phosphate buffer (pH 6.5) containing 100 mM NaCl. ...More data for this Ligand-Target Pair
TargetEphrin type-A receptor 4(Homo sapiens (Human))
University of Parma

Curated by ChEMBL
LigandPNGBDBM223311(123C4)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
Affinity DataKd:  420nMAssay Description:Binding affinity to EphA4 ligand binding domain (unknown origin) by ITCMore data for this Ligand-Target Pair
TargetEphrin type-A receptor 4(Homo sapiens (Human))
University of Parma

Curated by ChEMBL
LigandPNGBDBM223311(123C4)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
Affinity DataKd:  400nMAssay Description:Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titrat...More data for this Ligand-Target Pair
TargetEphrin type-A receptor 4 [29-209](Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

LigandPNGBDBM223311(123C4)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
Affinity DataKd:  420nMpH: 6.5 T: 2°CAssay Description:The purified EphA proteins (EphA4-LBD, EphA3-LBD, and EphA2-LBD) were dissolved in 50 mM potassium phosphate buffer (pH 6.5) containing 100 mM NaCl. ...More data for this Ligand-Target Pair
TargetEphrin type-A receptor 4 [29-209,I159A](Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

LigandPNGBDBM223311(123C4)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
Affinity DataKd:  290nMpH: 6.5 T: 2°CAssay Description:The purified EphA proteins (EphA4-LBD, EphA3-LBD, and EphA2-LBD) were dissolved in 50 mM potassium phosphate buffer (pH 6.5) containing 100 mM NaCl. ...More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 9 hits for monomerid = 223311   

CellEphrin type-A receptor 4 ligand binding domain (EphA4-LBD)(Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

SyringePNGBDBM223311(123C4)
ITC DataΔG°: -8.65kcal/mole −TΔS°: 2.41kcal/mole ΔH°: -11.1kcal/mole logk: 2.01E+6
pH: 6.5 T: 27.00°C 
CellEphrin type-A receptor 3 ligand binding domain (EphA3-LBD)(Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

SyringePNGBDBM223311(123C4)
ITC DataΔG°: -7.30kcal/mole −TΔS°: -5.76kcal/mole ΔH°: -1.54kcal/mole logk: 2.07E+5
pH: 6.5 T: 27.00°C 
CellEphrin type-A receptor 4 ligand binding domain (I59G-EphA4-LBD)(Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

SyringePNGBDBM223311(123C4)
ITC DataΔG°: -7.36kcal/mole −TΔS°: -1.68kcal/mole ΔH°: -5.68kcal/mole logk: 2.31E+5
pH: 6.5 T: 27.00°C 
CellEphrin type-A receptor 4 ligand binding domain (I59A-EphA4-LBD)(Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

SyringePNGBDBM223311(123C4)
ITC DataΔG°: -5.12kcal/mole −TΔS°: -1.68kcal/mole ΔH°: -3.44kcal/mole logk: 5.34E+3
pH: 6.5 T: 27.00°C 
CellEphrin type-A receptor 4 ligand binding domain (I67A-EphA4-LBD)(Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

SyringePNGBDBM223311(123C4)
ITC DataΔG°: -8.29kcal/mole −TΔS°: -3.75kcal/mole ΔH°: -4.54kcal/mole logk: 1.09E+6
pH: 6.5 T: 27.00°C 
CellEphrin type-A receptor 4 ligand binding domain (I159A-EphA4-LBD)(Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

SyringePNGBDBM223311(123C4)
ITC DataΔG°: -8.86kcal/mole −TΔS°: -0.337kcal/mole ΔH°: -8.53kcal/mole logk: 2.87E+6
pH: 6.5 T: 27.00°C 
CellEphrin type-A receptor 4 ligand binding domain (M60A-EphA4-LBD)(Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

SyringePNGBDBM223311(123C4)
ITC DataΔG°: -8.74kcal/mole −TΔS°: 1.24kcal/mole ΔH°: -9.98kcal/mole logk: 2.35E+6
pH: 6.5 T: 27.00°C 
CellEphrin type-A receptor 4 ligand binding domain (M164A-EphA4-LBD)(Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

SyringePNGBDBM223311(123C4)
ITC DataΔG°: -10.8kcal/mole −TΔS°: 0.358kcal/mole ΔH°: -11.1kcal/mole logk: 7.18E+7
pH: 6.5 T: 27.00°C 
CellEphrin type-A receptor 4 ligand binding domain (D61G/E62G-EphA4-LBD)(Homo sapiens (Human))
Sanford Burnham Prebys Medical Discovery Institute

SyringePNGBDBM223311(123C4)
ITC DataΔG°: -8.77kcal/mole −TΔS°: 0.358kcal/mole ΔH°: -9.12kcal/mole logk: 2.44E+6
pH: 6.5 T: 27.00°C