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BDBM249968 US10005782, Compound 94::US9447106, 94::US9556188, Compound 94

SMILES: COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C

InChI Key: InChIKey=CSSULGIISNOHGK-UHFFFAOYSA-N

Data: 15 IC50

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 15 hits for monomerid = 249968   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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n/an/a 1.90n/an/an/an/an/a25



BeiGene, Ltd

US Patent


Assay Description
Compounds disclosed herein were tested for inhibition of Btk kinase activity in an assay based on time-resolved fluorescence resonance energy transfe...


US Patent US9447106 (2016)


BindingDB Entry DOI: 10.7270/Q21Z439C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells preincubated for 1 hr fol...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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n/an/a 1.90n/an/an/an/an/an/a



BeiGene, Ltd

US Patent


Assay Description
Compounds disclosed herein were tested for inhibition of Btk kinase activity in an assay based on time-resolved fluorescence resonance energy transfe...


US Patent US10005782 (2018)


BindingDB Entry DOI: 10.7270/Q29889BD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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n/an/a 1.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells preincubated for 1 hr fol...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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n/an/a 0.480n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured a...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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n/an/a 99n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured a...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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n/an/a 2.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylation at Tyr223 residue preincubated for 1 hr followed by pervanadate o...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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n/an/a 1.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells preincubated for 1 hr fol...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells preincubated for 1 hr fol...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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n/an/a 99n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured a...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells preincubated for 1 hr fol...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells preincubated for 1 hr fol...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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n/an/a 0.480n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured a...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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n/an/a 2.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylation at Tyr223 residue preincubated for 1 hr followed by pervanadate o...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM249968
PNG
(US10005782, Compound 94 | US9447106, 94 | US955618...)
Show SMILES COc1ccc(cc1)-c1nn2C(CCNc2c1C(N)=O)c1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H23N5O3/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)14-8-10-15(31-2)11-9-14/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
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n/an/a 1.90n/an/an/an/an/a25



BeiGene, Ltd

US Patent


Assay Description
Compounds disclosed herein were tested for inhibition of Btk kinase activity in an assay based on time-resolved fluorescence resonance energy transfe...


US Patent US9556188 (2017)


BindingDB Entry DOI: 10.7270/Q26Q2082
More data for this
Ligand-Target Pair