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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: InChIKey=SRCCZHZOKZJHOK-PRRJMPCVNA-N

Data: 1 KI  10 Kd  9 ITC

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 11 hits for monomerid = 223311   
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
Ephrin type-A receptor 4 ligand binding domain (EphA4-LBD)


(Homo sapiens (Human))
BDBM223311
PNG
(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
Show InChI InChI=1/C43H47ClN8O6/c1-58-32-9-11-36-34(23-32)28(24-48-36)14-18-47-41(55)37(20-27-12-16-46-17-13-27)51-42(56)38(19-26-4-6-30(44)7-5-26)52-43(57)39(50-40(54)3-2-15-45)21-29-25-49-35-10-8-31(53)22-33(29)35/h4-13,16-17,22-25,37-39,48-49,53H,2-3,14-15,18-21,45H2,1H3,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t37-,38-,39-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
640 -8.44n/an/an/an/an/a7.225



Sanford Burnham Prebys Medical Discovery Institute



Assay 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....


Cell Chem Biol 24: 293-305 (2017)


Article DOI: 10.1016/j.chembiol.2017.01.006
BindingDB Entry DOI: 10.7270/Q2GX49FB
More data for this
Ligand-Target Pair
Ephrin type-A receptor 3 ligand binding domain (EphA3-LBD)


(Homo sapiens (Human))
BDBM223311
PNG
(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
Show InChI InChI=1/C43H47ClN8O6/c1-58-32-9-11-36-34(23-32)28(24-48-36)14-18-47-41(55)37(20-27-12-16-46-17-13-27)51-42(56)38(19-26-4-6-30(44)7-5-26)52-43(57)39(50-40(54)3-2-15-45)21-29-25-49-35-10-8-31(53)22-33(29)35/h4-13,16-17,22-25,37-39,48-49,53H,2-3,14-15,18-21,45H2,1H3,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t37-,38-,39-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 4.55E+3n/an/an/a6.527



Sanford Burnham Prebys Medical Discovery Institute



Assay 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. ...


Cell Chem Biol 24: 293-305 (2017)


Article DOI: 10.1016/j.chembiol.2017.01.006
BindingDB Entry DOI: 10.7270/Q2GX49FB
More data for this
Ligand-Target Pair
Ephrin type-A receptor 4 ligand binding domain (I59G-EphA4-LBD)


(Homo sapiens (Human))
BDBM223311
PNG
(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
Show InChI InChI=1/C43H47ClN8O6/c1-58-32-9-11-36-34(23-32)28(24-48-36)14-18-47-41(55)37(20-27-12-16-46-17-13-27)51-42(56)38(19-26-4-6-30(44)7-5-26)52-43(57)39(50-40(54)3-2-15-45)21-29-25-49-35-10-8-31(53)22-33(29)35/h4-13,16-17,22-25,37-39,48-49,53H,2-3,14-15,18-21,45H2,1H3,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t37-,38-,39-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 3.66E+3n/an/an/a6.527



Sanford Burnham Prebys Medical Discovery Institute



Assay 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. ...


Cell Chem Biol 24: 293-305 (2017)


Article DOI: 10.1016/j.chembiol.2017.01.006
BindingDB Entry DOI: 10.7270/Q2GX49FB
More data for this
Ligand-Target Pair
Ephrin type-A receptor 4 ligand binding domain (I59A-EphA4-LBD)


(Homo sapiens (Human))
BDBM223311
PNG
(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
Show InChI InChI=1/C43H47ClN8O6/c1-58-32-9-11-36-34(23-32)28(24-48-36)14-18-47-41(55)37(20-27-12-16-46-17-13-27)51-42(56)38(19-26-4-6-30(44)7-5-26)52-43(57)39(50-40(54)3-2-15-45)21-29-25-49-35-10-8-31(53)22-33(29)35/h4-13,16-17,22-25,37-39,48-49,53H,2-3,14-15,18-21,45H2,1H3,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t37-,38-,39-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 9.09E+3n/an/an/a6.527



Sanford Burnham Prebys Medical Discovery Institute



Assay 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. ...


Cell Chem Biol 24: 293-305 (2017)


Article DOI: 10.1016/j.chembiol.2017.01.006
BindingDB Entry DOI: 10.7270/Q2GX49FB
More data for this
Ligand-Target Pair
Ephrin receptor


(Homo sapiens (Human))
BDBM223311
PNG
(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
Show InChI InChI=1/C43H47ClN8O6/c1-58-32-9-11-36-34(23-32)28(24-48-36)14-18-47-41(55)37(20-27-12-16-46-17-13-27)51-42(56)38(19-26-4-6-30(44)7-5-26)52-43(57)39(50-40(54)3-2-15-45)21-29-25-49-35-10-8-31(53)22-33(29)35/h4-13,16-17,22-25,37-39,48-49,53H,2-3,14-15,18-21,45H2,1H3,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t37-,38-,39-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/an/a 420n/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity to EphA4 ligand binding domain (unknown origin) by ITC


Eur J Med Chem 142: 152-162 (2017)

More data for this
Ligand-Target Pair
Ephrin type-A receptor 4 ligand binding domain (I159A-EphA4-LBD)


(Homo sapiens (Human))
BDBM223311
PNG
(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
Show InChI InChI=1/C43H47ClN8O6/c1-58-32-9-11-36-34(23-32)28(24-48-36)14-18-47-41(55)37(20-27-12-16-46-17-13-27)51-42(56)38(19-26-4-6-30(44)7-5-26)52-43(57)39(50-40(54)3-2-15-45)21-29-25-49-35-10-8-31(53)22-33(29)35/h4-13,16-17,22-25,37-39,48-49,53H,2-3,14-15,18-21,45H2,1H3,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t37-,38-,39-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 290n/an/an/a6.527



Sanford Burnham Prebys Medical Discovery Institute



Assay 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. ...


Cell Chem Biol 24: 293-305 (2017)


Article DOI: 10.1016/j.chembiol.2017.01.006
BindingDB Entry DOI: 10.7270/Q2GX49FB
More data for this
Ligand-Target Pair
Ephrin type-A receptor 4 ligand binding domain (M60A-EphA4-LBD)


(Homo sapiens (Human))
BDBM223311
PNG
(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
Show InChI InChI=1/C43H47ClN8O6/c1-58-32-9-11-36-34(23-32)28(24-48-36)14-18-47-41(55)37(20-27-12-16-46-17-13-27)51-42(56)38(19-26-4-6-30(44)7-5-26)52-43(57)39(50-40(54)3-2-15-45)21-29-25-49-35-10-8-31(53)22-33(29)35/h4-13,16-17,22-25,37-39,48-49,53H,2-3,14-15,18-21,45H2,1H3,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t37-,38-,39-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 350n/an/an/a6.527



Sanford Burnham Prebys Medical Discovery Institute



Assay 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. ...


Cell Chem Biol 24: 293-305 (2017)


Article DOI: 10.1016/j.chembiol.2017.01.006
BindingDB Entry DOI: 10.7270/Q2GX49FB
More data for this
Ligand-Target Pair
Ephrin type-A receptor 4 ligand binding domain (M164A-EphA4-LBD)


(Homo sapiens (Human))
BDBM223311
PNG
(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
Show InChI InChI=1/C43H47ClN8O6/c1-58-32-9-11-36-34(23-32)28(24-48-36)14-18-47-41(55)37(20-27-12-16-46-17-13-27)51-42(56)38(19-26-4-6-30(44)7-5-26)52-43(57)39(50-40(54)3-2-15-45)21-29-25-49-35-10-8-31(53)22-33(29)35/h4-13,16-17,22-25,37-39,48-49,53H,2-3,14-15,18-21,45H2,1H3,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t37-,38-,39-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 62n/an/an/a6.527



Sanford Burnham Prebys Medical Discovery Institute



Assay 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. ...


Cell Chem Biol 24: 293-305 (2017)


Article DOI: 10.1016/j.chembiol.2017.01.006
BindingDB Entry DOI: 10.7270/Q2GX49FB
More data for this
Ligand-Target Pair
Ephrin type-A receptor 4 ligand binding domain (D61G/E62G-EphA4-LBD)


(Homo sapiens (Human))
BDBM223311
PNG
(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
Show InChI InChI=1/C43H47ClN8O6/c1-58-32-9-11-36-34(23-32)28(24-48-36)14-18-47-41(55)37(20-27-12-16-46-17-13-27)51-42(56)38(19-26-4-6-30(44)7-5-26)52-43(57)39(50-40(54)3-2-15-45)21-29-25-49-35-10-8-31(53)22-33(29)35/h4-13,16-17,22-25,37-39,48-49,53H,2-3,14-15,18-21,45H2,1H3,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t37-,38-,39-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 340n/an/an/a6.527



Sanford Burnham Prebys Medical Discovery Institute



Assay 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. ...


Cell Chem Biol 24: 293-305 (2017)


Article DOI: 10.1016/j.chembiol.2017.01.006
BindingDB Entry DOI: 10.7270/Q2GX49FB
More data for this
Ligand-Target Pair
Ephrin type-A receptor 4 ligand binding domain (EphA4-LBD)


(Homo sapiens (Human))
BDBM223311
PNG
(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
Show InChI InChI=1/C43H47ClN8O6/c1-58-32-9-11-36-34(23-32)28(24-48-36)14-18-47-41(55)37(20-27-12-16-46-17-13-27)51-42(56)38(19-26-4-6-30(44)7-5-26)52-43(57)39(50-40(54)3-2-15-45)21-29-25-49-35-10-8-31(53)22-33(29)35/h4-13,16-17,22-25,37-39,48-49,53H,2-3,14-15,18-21,45H2,1H3,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t37-,38-,39-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 420n/an/an/a6.527



Sanford Burnham Prebys Medical Discovery Institute



Assay 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. ...


Cell Chem Biol 24: 293-305 (2017)


Article DOI: 10.1016/j.chembiol.2017.01.006
BindingDB Entry DOI: 10.7270/Q2GX49FB
More data for this
Ligand-Target Pair
Ephrin type-A receptor 4 ligand binding domain (I67A-EphA4-LBD)


(Homo sapiens (Human))
BDBM223311
PNG
(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
Show InChI InChI=1/C43H47ClN8O6/c1-58-32-9-11-36-34(23-32)28(24-48-36)14-18-47-41(55)37(20-27-12-16-46-17-13-27)51-42(56)38(19-26-4-6-30(44)7-5-26)52-43(57)39(50-40(54)3-2-15-45)21-29-25-49-35-10-8-31(53)22-33(29)35/h4-13,16-17,22-25,37-39,48-49,53H,2-3,14-15,18-21,45H2,1H3,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t37-,38-,39-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 780n/an/an/a6.527



Sanford Burnham Prebys Medical Discovery Institute



Assay 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. ...


Cell Chem Biol 24: 293-305 (2017)


Article DOI: 10.1016/j.chembiol.2017.01.006
BindingDB Entry DOI: 10.7270/Q2GX49FB
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 9 hits for monomerid = 223311
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Ephrin type-A receptor 4 ligand binding domain (EphA4-LBD)

(Homo sapiens (Human))
BDBM223311
JPEG
(123C4)
GoogleScholar
PDB
PC cid
PC sid
-8.652.41-11.16.306.527



Sanford Burnham Prebys Medical Discovery Institute





Cell Chem Biol 24: 293-305 (2017)

Ephrin type-A receptor 3 ligand binding domain (EphA3-LBD)

(Homo sapiens (Human))
BDBM223311
JPEG
(123C4)
GoogleScholar
PDB
PC cid
PC sid
-7.30-5.76-1.545.326.527



Sanford Burnham Prebys Medical Discovery Institute





Cell Chem Biol 24: 293-305 (2017)

Ephrin type-A receptor 4 ligand binding domain (I59G-EphA4-LBD)

(Homo sapiens (Human))
BDBM223311
JPEG
(123C4)
GoogleScholar
PDB
PC cid
PC sid
-7.36-1.68-5.685.366.527



Sanford Burnham Prebys Medical Discovery Institute





Cell Chem Biol 24: 293-305 (2017)

Ephrin type-A receptor 4 ligand binding domain (I59A-EphA4-LBD)

(Homo sapiens (Human))
BDBM223311
JPEG
(123C4)
GoogleScholar
PDB
PC cid
PC sid
-5.12-1.68-3.443.736.527



Sanford Burnham Prebys Medical Discovery Institute





Cell Chem Biol 24: 293-305 (2017)

Ephrin type-A receptor 4 ligand binding domain (I67A-EphA4-LBD)

(Homo sapiens (Human))
BDBM223311
JPEG
(123C4)
GoogleScholar
PDB
PC cid
PC sid
-8.29-3.75-4.546.046.527



Sanford Burnham Prebys Medical Discovery Institute





Cell Chem Biol 24: 293-305 (2017)

Ephrin type-A receptor 4 ligand binding domain (I159A-EphA4-LBD)

(Homo sapiens (Human))
BDBM223311
JPEG
(123C4)
GoogleScholar
PDB
PC cid
PC sid
-8.86-0.337-8.536.466.527



Sanford Burnham Prebys Medical Discovery Institute





Cell Chem Biol 24: 293-305 (2017)

Ephrin type-A receptor 4 ligand binding domain (M60A-EphA4-LBD)

(Homo sapiens (Human))
BDBM223311
JPEG
(123C4)
GoogleScholar
PDB
PC cid
PC sid
-8.741.24-9.986.376.527



Sanford Burnham Prebys Medical Discovery Institute





Cell Chem Biol 24: 293-305 (2017)

Ephrin type-A receptor 4 ligand binding domain (M164A-EphA4-LBD)

(Homo sapiens (Human))
BDBM223311
JPEG
(123C4)
GoogleScholar
PDB
PC cid
PC sid
-10.80.358-11.17.866.527



Sanford Burnham Prebys Medical Discovery Institute





Cell Chem Biol 24: 293-305 (2017)

Ephrin type-A receptor 4 ligand binding domain (D61G/E62G-EphA4-LBD)

(Homo sapiens (Human))
BDBM223311
JPEG
(123C4)
GoogleScholar
PDB
PC cid
PC sid
-8.770.358-9.126.396.527



Sanford Burnham Prebys Medical Discovery Institute





Cell Chem Biol 24: 293-305 (2017)