BindingDB logo
myBDB logout

BDBM256568 US9481648, 67::US9790174, Example 67

SMILES: COCCOCCOC[C@H](C)NC(=O)c1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(c1)C#C

InChI Key: InChIKey=NSTCXWDUXNZMCN-KSTXGFNDNA-N

Data: 8 IC50

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 8 hits for monomerid = 256568   
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
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM256568
PNG
(US9481648, 67 | US9790174, Example 67)
Show SMILES COCCOCCOC[C@H](C)NC(=O)c1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(c1)C#C
Show InChI InChI=1/C45H52N6O9S/c1-9-30-22-31(43(52)47-29(2)28-59-21-20-58-19-18-56-6)24-33(23-30)48-41-27-34(16-17-46-41)60-40-15-14-37(35-12-10-11-13-36(35)40)49-44(53)50-38-25-32(45(3,4)5)26-39(42(38)57-7)51-61(8,54)55/h1,10-17,22-27,29,51H,18-21,28H2,2-8H3,(H,46,48)(H,47,52)(H2,49,50,53)/t29-/s2
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 245n/an/an/an/an/an/a



Respivert Limited

US Patent


Assay Description
Method 2: This method follows the same steps as Method 1 above, but utilises a higher concentration of the p38 MAPKα protein (2.5 uL of 200 ng/...


US Patent US9481648 (2016)


BindingDB Entry DOI: 10.7270/Q24F1PNH
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM256568
PNG
(US9481648, 67 | US9790174, Example 67)
Show SMILES COCCOCCOC[C@H](C)NC(=O)c1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(c1)C#C
Show InChI InChI=1/C45H52N6O9S/c1-9-30-22-31(43(52)47-29(2)28-59-21-20-58-19-18-56-6)24-33(23-30)48-41-27-34(16-17-46-41)60-40-15-14-37(35-12-10-11-13-36(35)40)49-44(53)50-38-25-32(45(3,4)5)26-39(42(38)57-7)51-61(8,54)55/h1,10-17,22-27,29,51H,18-21,28H2,2-8H3,(H,46,48)(H,47,52)(H2,49,50,53)/t29-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 56n/an/an/an/an/an/a



Respivert Limited

US Patent


Assay Description
The inhibitory activities of compounds of the invention against c-Src and Syk enzymes (Invitrogen), are evaluated in a similar fashion to that descri...


US Patent US9481648 (2016)


BindingDB Entry DOI: 10.7270/Q24F1PNH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM256568
PNG
(US9481648, 67 | US9790174, Example 67)
Show SMILES COCCOCCOC[C@H](C)NC(=O)c1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(c1)C#C
Show InChI InChI=1/C45H52N6O9S/c1-9-30-22-31(43(52)47-29(2)28-59-21-20-58-19-18-56-6)24-33(23-30)48-41-27-34(16-17-46-41)60-40-15-14-37(35-12-10-11-13-36(35)40)49-44(53)50-38-25-32(45(3,4)5)26-39(42(38)57-7)51-61(8,54)55/h1,10-17,22-27,29,51H,18-21,28H2,2-8H3,(H,46,48)(H,47,52)(H2,49,50,53)/t29-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.17E+3n/an/an/an/an/an/a



Respivert Limited

US Patent


Assay Description
The inhibitory activities of compounds of the invention against c-Src and Syk enzymes (Invitrogen), are evaluated in a similar fashion to that descri...


US Patent US9481648 (2016)


BindingDB Entry DOI: 10.7270/Q24F1PNH
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM256568
PNG
(US9481648, 67 | US9790174, Example 67)
Show SMILES COCCOCCOC[C@H](C)NC(=O)c1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(c1)C#C
Show InChI InChI=1/C45H52N6O9S/c1-9-30-22-31(43(52)47-29(2)28-59-21-20-58-19-18-56-6)24-33(23-30)48-41-27-34(16-17-46-41)60-40-15-14-37(35-12-10-11-13-36(35)40)49-44(53)50-38-25-32(45(3,4)5)26-39(42(38)57-7)51-61(8,54)55/h1,10-17,22-27,29,51H,18-21,28H2,2-8H3,(H,46,48)(H,47,52)(H2,49,50,53)/t29-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.17E+4n/an/an/an/an/an/a



Respivert Limited

US Patent


Assay Description
The inhibitory activities of compounds of the invention against the GSK 3α enzyme isoform (Invitrogen), are evaluated by determining the level o...


US Patent US9790174 (2017)


BindingDB Entry DOI: 10.7270/Q2M61NCF
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM256568
PNG
(US9481648, 67 | US9790174, Example 67)
Show SMILES COCCOCCOC[C@H](C)NC(=O)c1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(c1)C#C
Show InChI InChI=1/C45H52N6O9S/c1-9-30-22-31(43(52)47-29(2)28-59-21-20-58-19-18-56-6)24-33(23-30)48-41-27-34(16-17-46-41)60-40-15-14-37(35-12-10-11-13-36(35)40)49-44(53)50-38-25-32(45(3,4)5)26-39(42(38)57-7)51-61(8,54)55/h1,10-17,22-27,29,51H,18-21,28H2,2-8H3,(H,46,48)(H,47,52)(H2,49,50,53)/t29-/s2
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 245n/an/an/an/an/an/a



Respivert Limited

US Patent


Assay Description
The following two assay variants can be used for determination of p38 MAPKα inhibition.Method 1The inhibitory activities of test compounds again...


US Patent US9790174 (2017)


BindingDB Entry DOI: 10.7270/Q2M61NCF
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM256568
PNG
(US9481648, 67 | US9790174, Example 67)
Show SMILES COCCOCCOC[C@H](C)NC(=O)c1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(c1)C#C
Show InChI InChI=1/C45H52N6O9S/c1-9-30-22-31(43(52)47-29(2)28-59-21-20-58-19-18-56-6)24-33(23-30)48-41-27-34(16-17-46-41)60-40-15-14-37(35-12-10-11-13-36(35)40)49-44(53)50-38-25-32(45(3,4)5)26-39(42(38)57-7)51-61(8,54)55/h1,10-17,22-27,29,51H,18-21,28H2,2-8H3,(H,46,48)(H,47,52)(H2,49,50,53)/t29-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 56n/an/an/an/an/an/a



Respivert Limited

US Patent


Assay Description
The inhibitory activities of compounds of the invention against c-Src and Syk enzymes (Invitrogen), are evaluated in a similar fashion to that descri...


US Patent US9790174 (2017)


BindingDB Entry DOI: 10.7270/Q2M61NCF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM256568
PNG
(US9481648, 67 | US9790174, Example 67)
Show SMILES COCCOCCOC[C@H](C)NC(=O)c1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(c1)C#C
Show InChI InChI=1/C45H52N6O9S/c1-9-30-22-31(43(52)47-29(2)28-59-21-20-58-19-18-56-6)24-33(23-30)48-41-27-34(16-17-46-41)60-40-15-14-37(35-12-10-11-13-36(35)40)49-44(53)50-38-25-32(45(3,4)5)26-39(42(38)57-7)51-61(8,54)55/h1,10-17,22-27,29,51H,18-21,28H2,2-8H3,(H,46,48)(H,47,52)(H2,49,50,53)/t29-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.17E+3n/an/an/an/an/an/a



Respivert Limited

US Patent


Assay Description
The inhibitory activities of compounds of the invention against c-Src and Syk enzymes (Invitrogen), are evaluated in a similar fashion to that descri...


US Patent US9790174 (2017)


BindingDB Entry DOI: 10.7270/Q2M61NCF
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM256568
PNG
(US9481648, 67 | US9790174, Example 67)
Show SMILES COCCOCCOC[C@H](C)NC(=O)c1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(c1)C#C
Show InChI InChI=1/C45H52N6O9S/c1-9-30-22-31(43(52)47-29(2)28-59-21-20-58-19-18-56-6)24-33(23-30)48-41-27-34(16-17-46-41)60-40-15-14-37(35-12-10-11-13-36(35)40)49-44(53)50-38-25-32(45(3,4)5)26-39(42(38)57-7)51-61(8,54)55/h1,10-17,22-27,29,51H,18-21,28H2,2-8H3,(H,46,48)(H,47,52)(H2,49,50,53)/t29-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.17E+4n/an/an/an/an/an/a



Respivert Limited

US Patent


Assay Description
Method 2: This method follows the same steps as Method 1 above, but utilises a shorter period of mixing of the test compound (105 minutes instead of ...


US Patent US9481648 (2016)


BindingDB Entry DOI: 10.7270/Q24F1PNH
More data for this
Ligand-Target Pair