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BDBM340083 US9758524, Example 7

SMILES: CN(C)C\C=C\C(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(F)ccn2)c2c(N)nccn12

InChI Key: InChIKey=USBMVCVRNRSAPF-LWQICCLCSA-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 = 340083   
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))
BDBM340083
PNG
(US9758524, Example 7)
Show SMILES CN(C)C\C=C\C(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(F)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C28H29FN8O2/c1-35(2)14-4-6-23(38)36-15-3-5-21(36)27-34-24(25-26(30)32-13-16-37(25)27)18-7-9-19(10-8-18)28(39)33-22-17-20(29)11-12-31-22/h4,6-13,16-17,21H,3,5,14-15H2,1-2H3,(H2,30,32)(H,31,33,39)/b6-4+/t21-/m0/s1
PDB
MMDB

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Reactome pathway
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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))
BDBM340083
PNG
(US9758524, Example 7)
Show SMILES CN(C)C\C=C\C(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(F)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C28H29FN8O2/c1-35(2)14-4-6-23(38)36-15-3-5-21(36)27-34-24(25-26(30)32-13-16-37(25)27)18-7-9-19(10-8-18)28(39)33-22-17-20(29)11-12-31-22/h4,6-13,16-17,21H,3,5,14-15H2,1-2H3,(H2,30,32)(H,31,33,39)/b6-4+/t21-/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))
BDBM340083
PNG
(US9758524, Example 7)
Show SMILES CN(C)C\C=C\C(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(F)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C28H29FN8O2/c1-35(2)14-4-6-23(38)36-15-3-5-21(36)27-34-24(25-26(30)32-13-16-37(25)27)18-7-9-19(10-8-18)28(39)33-22-17-20(29)11-12-31-22/h4,6-13,16-17,21H,3,5,14-15H2,1-2H3,(H2,30,32)(H,31,33,39)/b6-4+/t21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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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))
BDBM340083
PNG
(US9758524, Example 7)
Show SMILES CN(C)C\C=C\C(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(F)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C28H29FN8O2/c1-35(2)14-4-6-23(38)36-15-3-5-21(36)27-34-24(25-26(30)32-13-16-37(25)27)18-7-9-19(10-8-18)28(39)33-22-17-20(29)11-12-31-22/h4,6-13,16-17,21H,3,5,14-15H2,1-2H3,(H2,30,32)(H,31,33,39)/b6-4+/t21-/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))
BDBM340083
PNG
(US9758524, Example 7)
Show SMILES CN(C)C\C=C\C(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(F)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C28H29FN8O2/c1-35(2)14-4-6-23(38)36-15-3-5-21(36)27-34-24(25-26(30)32-13-16-37(25)27)18-7-9-19(10-8-18)28(39)33-22-17-20(29)11-12-31-22/h4,6-13,16-17,21H,3,5,14-15H2,1-2H3,(H2,30,32)(H,31,33,39)/b6-4+/t21-/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