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BDBM340126 US9758524, Example 14

SMILES: COc1cc(ccc1C(=O)Nc1ccccn1)-c1nc([C@@H]2CCCN2C(=O)C=C)n2ccnc(N)c12

InChI Key: InChIKey=KNDZCDYPBLEVGQ-SFHVURJKSA-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 = 340126   
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))
BDBM340126
PNG
(US9758524, Example 14)
Show SMILES COc1cc(ccc1C(=O)Nc1ccccn1)-c1nc([C@@H]2CCCN2C(=O)C=C)n2ccnc(N)c12
Show InChI InChI=1S/C26H25N7O3/c1-3-21(34)32-13-6-7-18(32)25-31-22(23-24(27)29-12-14-33(23)25)16-9-10-17(19(15-16)36-2)26(35)30-20-8-4-5-11-28-20/h3-5,8-12,14-15,18H,1,6-7,13H2,2H3,(H2,27,29)(H,28,30,35)/t18-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
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))
BDBM340126
PNG
(US9758524, Example 14)
Show SMILES COc1cc(ccc1C(=O)Nc1ccccn1)-c1nc([C@@H]2CCCN2C(=O)C=C)n2ccnc(N)c12
Show InChI InChI=1S/C26H25N7O3/c1-3-21(34)32-13-6-7-18(32)25-31-22(23-24(27)29-12-14-33(23)25)16-9-10-17(19(15-16)36-2)26(35)30-20-8-4-5-11-28-20/h3-5,8-12,14-15,18H,1,6-7,13H2,2H3,(H2,27,29)(H,28,30,35)/t18-/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))
BDBM340126
PNG
(US9758524, Example 14)
Show SMILES COc1cc(ccc1C(=O)Nc1ccccn1)-c1nc([C@@H]2CCCN2C(=O)C=C)n2ccnc(N)c12
Show InChI InChI=1S/C26H25N7O3/c1-3-21(34)32-13-6-7-18(32)25-31-22(23-24(27)29-12-14-33(23)25)16-9-10-17(19(15-16)36-2)26(35)30-20-8-4-5-11-28-20/h3-5,8-12,14-15,18H,1,6-7,13H2,2H3,(H2,27,29)(H,28,30,35)/t18-/m0/s1
PDB
MMDB

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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))
BDBM340126
PNG
(US9758524, Example 14)
Show SMILES COc1cc(ccc1C(=O)Nc1ccccn1)-c1nc([C@@H]2CCCN2C(=O)C=C)n2ccnc(N)c12
Show InChI InChI=1S/C26H25N7O3/c1-3-21(34)32-13-6-7-18(32)25-31-22(23-24(27)29-12-14-33(23)25)16-9-10-17(19(15-16)36-2)26(35)30-20-8-4-5-11-28-20/h3-5,8-12,14-15,18H,1,6-7,13H2,2H3,(H2,27,29)(H,28,30,35)/t18-/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))
BDBM340126
PNG
(US9758524, Example 14)
Show SMILES COc1cc(ccc1C(=O)Nc1ccccn1)-c1nc([C@@H]2CCCN2C(=O)C=C)n2ccnc(N)c12
Show InChI InChI=1S/C26H25N7O3/c1-3-21(34)32-13-6-7-18(32)25-31-22(23-24(27)29-12-14-33(23)25)16-9-10-17(19(15-16)36-2)26(35)30-20-8-4-5-11-28-20/h3-5,8-12,14-15,18H,1,6-7,13H2,2H3,(H2,27,29)(H,28,30,35)/t18-/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