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BDBM4552 4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-3-quinolinecarbonitrile::4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile::BOSUTINIB::CHEMBL288441::SKI-606

SMILES: COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl

InChI Key: InChIKey=UBPYILGKFZZVDX-UHFFFAOYSA-N

Data: 2 KI  83 IC50  450 Kd

PDB links: 13 PDB IDs match this monomer.

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 10 hits for monomerid = 4552   
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))
BDBM340121
PNG
(US10239883, Example 8 | US9758524, Example 8)
Show SMILES CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(C)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C27H25N7O2/c1-3-5-22(35)33-14-4-6-20(33)26-32-23(24-25(28)30-13-15-34(24)26)18-7-9-19(10-8-18)27(36)31-21-16-17(2)11-12-29-21/h7-13,15-16,20H,4,6,14H2,1-2H3,(H2,28,30)(H,29,31,36)/t20-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GX4DPQ
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM340121
PNG
(US10239883, Example 8 | US9758524, Example 8)
Show SMILES CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(C)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C27H25N7O2/c1-3-5-22(35)33-14-4-6-20(33)26-32-23(24-25(28)30-13-15-34(24)26)18-7-9-19(10-8-18)27(36)31-21-16-17(2)11-12-29-21/h7-13,15-16,20H,4,6,14H2,1-2H3,(H2,28,30)(H,29,31,36)/t20-/m0/s1
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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
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)


BindingDB Entry DOI: 10.7270/Q2GX4DPQ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM340121
PNG
(US10239883, Example 8 | US9758524, Example 8)
Show SMILES CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(C)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C27H25N7O2/c1-3-5-22(35)33-14-4-6-20(33)26-32-23(24-25(28)30-13-15-34(24)26)18-7-9-19(10-8-18)27(36)31-21-16-17(2)11-12-29-21/h7-13,15-16,20H,4,6,14H2,1-2H3,(H2,28,30)(H,29,31,36)/t20-/m0/s1
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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
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)


BindingDB Entry DOI: 10.7270/Q2GX4DPQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM340121
PNG
(US10239883, Example 8 | US9758524, Example 8)
Show SMILES CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(C)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C27H25N7O2/c1-3-5-22(35)33-14-4-6-20(33)26-32-23(24-25(28)30-13-15-34(24)26)18-7-9-19(10-8-18)27(36)31-21-16-17(2)11-12-29-21/h7-13,15-16,20H,4,6,14H2,1-2H3,(H2,28,30)(H,29,31,36)/t20-/m0/s1
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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
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)


BindingDB Entry DOI: 10.7270/Q2GX4DPQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM340121
PNG
(US10239883, Example 8 | US9758524, Example 8)
Show SMILES CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(C)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C27H25N7O2/c1-3-5-22(35)33-14-4-6-20(33)26-32-23(24-25(28)30-13-15-34(24)26)18-7-9-19(10-8-18)27(36)31-21-16-17(2)11-12-29-21/h7-13,15-16,20H,4,6,14H2,1-2H3,(H2,28,30)(H,29,31,36)/t20-/m0/s1
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Merck Sharp & Dohme B.V.

US Patent


Assay Description
Lyn enzyme (Millipore catalog #14-510), is diluted to 250 mU/mL in KR buffer (10 mM Tris-HCl, 10 mM MgCl2, 0.01% Tween-20, 0.05% NaN3, 1 mM DTT, 2 mM...


US Patent US10239883 (2019)


BindingDB Entry DOI: 10.7270/Q20R9RQ4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM340121
PNG
(US10239883, Example 8 | US9758524, Example 8)
Show SMILES CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(C)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C27H25N7O2/c1-3-5-22(35)33-14-4-6-20(33)26-32-23(24-25(28)30-13-15-34(24)26)18-7-9-19(10-8-18)27(36)31-21-16-17(2)11-12-29-21/h7-13,15-16,20H,4,6,14H2,1-2H3,(H2,28,30)(H,29,31,36)/t20-/m0/s1
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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 US10239883 (2019)


BindingDB Entry DOI: 10.7270/Q20R9RQ4
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM340121
PNG
(US10239883, Example 8 | US9758524, Example 8)
Show SMILES CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(C)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C27H25N7O2/c1-3-5-22(35)33-14-4-6-20(33)26-32-23(24-25(28)30-13-15-34(24)26)18-7-9-19(10-8-18)27(36)31-21-16-17(2)11-12-29-21/h7-13,15-16,20H,4,6,14H2,1-2H3,(H2,28,30)(H,29,31,36)/t20-/m0/s1
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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
Lck enzyme (Millipore catalog #14-442), 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 DTT, 2 mM ...


US Patent US10239883 (2019)


BindingDB Entry DOI: 10.7270/Q20R9RQ4
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM340121
PNG
(US10239883, Example 8 | US9758524, Example 8)
Show SMILES CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(C)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C27H25N7O2/c1-3-5-22(35)33-14-4-6-20(33)26-32-23(24-25(28)30-13-15-34(24)26)18-7-9-19(10-8-18)27(36)31-21-16-17(2)11-12-29-21/h7-13,15-16,20H,4,6,14H2,1-2H3,(H2,28,30)(H,29,31,36)/t20-/m0/s1
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Merck Sharp & Dohme B.V.

US Patent


Assay Description
Src enzyme (Millipore catalog #14-326), is diluted to 0.8 U/mL in KR buffer (10 mM Tris-HCl, 10 mM MgCl2, 0.01% Tween-20, 0.05% NaN3, 1 mM DTT, 2 mM ...


US Patent US10239883 (2019)


BindingDB Entry DOI: 10.7270/Q20R9RQ4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM340121
PNG
(US10239883, Example 8 | US9758524, Example 8)
Show SMILES CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(C)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C27H25N7O2/c1-3-5-22(35)33-14-4-6-20(33)26-32-23(24-25(28)30-13-15-34(24)26)18-7-9-19(10-8-18)27(36)31-21-16-17(2)11-12-29-21/h7-13,15-16,20H,4,6,14H2,1-2H3,(H2,28,30)(H,29,31,36)/t20-/m0/s1
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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
FynT enzyme (Biomol catalog #SE-287), is diluted to 0.5 μg/mL in KR buffer (10 mM Tris-HCl, 10 mM MgCl2, 0.01% Tween-20, 0.05% NaN3, 1 mM DTT, 2...


US Patent US10239883 (2019)


BindingDB Entry DOI: 10.7270/Q20R9RQ4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM340121
PNG
(US10239883, Example 8 | US9758524, Example 8)
Show SMILES CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2cc(C)ccn2)c2c(N)nccn12
Show InChI InChI=1S/C27H25N7O2/c1-3-5-22(35)33-14-4-6-20(33)26-32-23(24-25(28)30-13-15-34(24)26)18-7-9-19(10-8-18)27(36)31-21-16-17(2)11-12-29-21/h7-13,15-16,20H,4,6,14H2,1-2H3,(H2,28,30)(H,29,31,36)/t20-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GX4DPQ
More data for this
Ligand-Target Pair