BindingDB logo
myBDB logout

BDBM340080 US9758524, Example 2

SMILES: Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3ccccn3)c12)[C@@H]1CCCN1C(=O)\C=C\CC1CCCC1

InChI Key: InChIKey=AUQKIMMOCNVKSB-RYXQVQKZSA-N

Data: 5 EC50

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 5 hits for monomerid = 340080   
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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM340080
PNG
(US9758524, Example 2)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3ccccn3)c12)[C@@H]1CCCN1C(=O)\C=C\CC1CCCC1
Show InChI InChI=1S/C31H33N7O2/c32-29-28-27(22-13-15-23(16-14-22)31(40)35-25-11-3-4-17-33-25)36-30(38(28)20-18-34-29)24-10-6-19-37(24)26(39)12-5-9-21-7-1-2-8-21/h3-5,11-18,20-21,24H,1-2,6-10,19H2,(H2,32,34)(H,33,35,40)/b12-5+/t24-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 505n/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
Btk enzyme (His-Btk (Millipore catalog #14-552), is diluted to 0.4 U/mL in KR buffer (10 mM Tris-HCl, 10 mM MgCl2, 0.01% Tween-20, 0.05% NaN3, 1 mM D...


US Patent US9758524 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM340080
PNG
(US9758524, Example 2)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3ccccn3)c12)[C@@H]1CCCN1C(=O)\C=C\CC1CCCC1
Show InChI InChI=1S/C31H33N7O2/c32-29-28-27(22-13-15-23(16-14-22)31(40)35-25-11-3-4-17-33-25)36-30(38(28)20-18-34-29)24-10-6-19-37(24)26(39)12-5-9-21-7-1-2-8-21/h3-5,11-18,20-21,24H,1-2,6-10,19H2,(H2,32,34)(H,33,35,40)/b12-5+/t24-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a>1.00E+3n/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
Lck enzyme activity is measured using the IMAP (immobilized metal ion affinity-based fluorescence polarization) assay as outlined below.Lck enzyme (M...


US Patent US9758524 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM340080
PNG
(US9758524, Example 2)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3ccccn3)c12)[C@@H]1CCCN1C(=O)\C=C\CC1CCCC1
Show InChI InChI=1S/C31H33N7O2/c32-29-28-27(22-13-15-23(16-14-22)31(40)35-25-11-3-4-17-33-25)36-30(38(28)20-18-34-29)24-10-6-19-37(24)26(39)12-5-9-21-7-1-2-8-21/h3-5,11-18,20-21,24H,1-2,6-10,19H2,(H2,32,34)(H,33,35,40)/b12-5+/t24-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a>1.00E+3n/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
Lyn enzyme activity is measured using the IMAP (immobilized metal ion affinity-based fluorescence polarization) assay as outlined below.Lyn enzyme (M...


US Patent US9758524 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM340080
PNG
(US9758524, Example 2)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3ccccn3)c12)[C@@H]1CCCN1C(=O)\C=C\CC1CCCC1
Show InChI InChI=1S/C31H33N7O2/c32-29-28-27(22-13-15-23(16-14-22)31(40)35-25-11-3-4-17-33-25)36-30(38(28)20-18-34-29)24-10-6-19-37(24)26(39)12-5-9-21-7-1-2-8-21/h3-5,11-18,20-21,24H,1-2,6-10,19H2,(H2,32,34)(H,33,35,40)/b12-5+/t24-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a>1.00E+3n/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
FynT enzyme activity is measured using the IMAP (immobilized metal ion affinity-based fluorescence polarization) assay as outlined below.FynT enzyme ...


US Patent US9758524 (2017)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM340080
PNG
(US9758524, Example 2)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3ccccn3)c12)[C@@H]1CCCN1C(=O)\C=C\CC1CCCC1
Show InChI InChI=1S/C31H33N7O2/c32-29-28-27(22-13-15-23(16-14-22)31(40)35-25-11-3-4-17-33-25)36-30(38(28)20-18-34-29)24-10-6-19-37(24)26(39)12-5-9-21-7-1-2-8-21/h3-5,11-18,20-21,24H,1-2,6-10,19H2,(H2,32,34)(H,33,35,40)/b12-5+/t24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a>1.00E+3n/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
Src enzyme activity is measured using the IMAP (immobilized metal ion affinity-based fluorescence polarization) assay as outlined below.Src enzyme (M...


US Patent US9758524 (2017)

More data for this
Ligand-Target Pair