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BDBM340136 US9758524, Example 25

SMILES: CCc1cnc(NC(=O)c2ccc(cc2)-c2nc([C@@H]3CCCCN3C(=O)\C=C\COC)n3ccnc(N)c23)s1

InChI Key: InChIKey=ILUPQNGGVOFPOJ-PVHVJQTOSA-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 = 340136   
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))
BDBM340136
PNG
(US9758524, Example 25)
Show SMILES CCc1cnc(NC(=O)c2ccc(cc2)-c2nc([C@@H]3CCCCN3C(=O)\C=C\COC)n3ccnc(N)c23)s1
Show InChI InChI=1S/C28H31N7O3S/c1-3-20-17-31-28(39-20)33-27(37)19-11-9-18(10-12-19)23-24-25(29)30-13-15-35(24)26(32-23)21-7-4-5-14-34(21)22(36)8-6-16-38-2/h6,8-13,15,17,21H,3-5,7,14,16H2,1-2H3,(H2,29,30)(H,31,33,37)/b8-6+/t21-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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n/an/an/an/a<10n/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))
BDBM340136
PNG
(US9758524, Example 25)
Show SMILES CCc1cnc(NC(=O)c2ccc(cc2)-c2nc([C@@H]3CCCCN3C(=O)\C=C\COC)n3ccnc(N)c23)s1
Show InChI InChI=1S/C28H31N7O3S/c1-3-20-17-31-28(39-20)33-27(37)19-11-9-18(10-12-19)23-24-25(29)30-13-15-35(24)26(32-23)21-7-4-5-14-34(21)22(36)8-6-16-38-2/h6,8-13,15,17,21H,3-5,7,14,16H2,1-2H3,(H2,29,30)(H,31,33,37)/b8-6+/t21-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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))
BDBM340136
PNG
(US9758524, Example 25)
Show SMILES CCc1cnc(NC(=O)c2ccc(cc2)-c2nc([C@@H]3CCCCN3C(=O)\C=C\COC)n3ccnc(N)c23)s1
Show InChI InChI=1S/C28H31N7O3S/c1-3-20-17-31-28(39-20)33-27(37)19-11-9-18(10-12-19)23-24-25(29)30-13-15-35(24)26(32-23)21-7-4-5-14-34(21)22(36)8-6-16-38-2/h6,8-13,15,17,21H,3-5,7,14,16H2,1-2H3,(H2,29,30)(H,31,33,37)/b8-6+/t21-/m0/s1
PDB
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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))
BDBM340136
PNG
(US9758524, Example 25)
Show SMILES CCc1cnc(NC(=O)c2ccc(cc2)-c2nc([C@@H]3CCCCN3C(=O)\C=C\COC)n3ccnc(N)c23)s1
Show InChI InChI=1S/C28H31N7O3S/c1-3-20-17-31-28(39-20)33-27(37)19-11-9-18(10-12-19)23-24-25(29)30-13-15-35(24)26(32-23)21-7-4-5-14-34(21)22(36)8-6-16-38-2/h6,8-13,15,17,21H,3-5,7,14,16H2,1-2H3,(H2,29,30)(H,31,33,37)/b8-6+/t21-/m0/s1
PDB

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GoogleScholar
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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))
BDBM340136
PNG
(US9758524, Example 25)
Show SMILES CCc1cnc(NC(=O)c2ccc(cc2)-c2nc([C@@H]3CCCCN3C(=O)\C=C\COC)n3ccnc(N)c23)s1
Show InChI InChI=1S/C28H31N7O3S/c1-3-20-17-31-28(39-20)33-27(37)19-11-9-18(10-12-19)23-24-25(29)30-13-15-35(24)26(32-23)21-7-4-5-14-34(21)22(36)8-6-16-38-2/h6,8-13,15,17,21H,3-5,7,14,16H2,1-2H3,(H2,29,30)(H,31,33,37)/b8-6+/t21-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
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