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SMILES: NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1

InChI Key: InChIKey=RNOAOAWBMHREKO-QFIPXVFZSA-N

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 86 hits for monomerid = 250082   
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))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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US Patent
n/an/a 2n/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))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 0.330n/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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 1.43E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes at 1 uM using midazolam as substrate by LC-MS/MS analysis

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Tec


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 205n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of TEC phosphorylation in HEK293 cells peincubated for 3 hrs followed by pervanadate stimulation and measured after 20 mins by MSD assay

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 7.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes at 1 uM by LC-MS/MS analysis

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 0.920n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human BTK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human BLK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase FRK


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 379n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human FRK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 1.80n/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
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 0.300n/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
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 2.60n/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
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 606n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGFR phosphorylation at Tyr1068 residues preincubated for 1 hr followed by human EGF ...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Tec


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of TEC phosphorylation in HEK293 cells peincubated for 3 hrs followed by pervanadate stimulation and measured after 20 mins by MSD assay

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 6.06E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes at 1 uM using testosterone as substrate by LC-MS/MS analysis

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes at 1 uM by LC-MS/MS analysis

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 7.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes at 1 uM by LC-MS/MS analysis

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes at 1 uM by LC-MS/MS analysis

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes at 1 uM by LC-MS/MS analysis

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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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
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human BTK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Tec


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


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

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human BLK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Protein-tyrosine kinase 6


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human BRK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase FRK


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human FRK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


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

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Tec


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


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

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of HER2 (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
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human BMX using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human HER4 using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 ...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human LCK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human TXK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGFR phosphorylation at Tyr1068 residues preincubated for 1 hr followed by human EGF ...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 3.48E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLCgamma1 phosphorylation at Y783 residues preincubated for 2 hrs followed by H2O2 a...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 1.43E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes at 1 uM using midazolam as substrate by LC-MS/MS analysis

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes at 1 uM by LC-MS/MS analysis

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes at 1 uM by LC-MS/MS analysis

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes at 1 uM by LC-MS/MS analysis

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 530n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HER2 (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
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 0.620n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human BMX using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fgr


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 155n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human FGR using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 187n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human LCK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 3.48E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLCgamma1 phosphorylation at Y783 residues preincubated for 2 hrs followed by H2O2 a...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes at 1 uM by LC-MS/MS analysis

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes at 1 uM by LC-MS/MS analysis

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 1.80n/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
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human TXK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 6.06E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes at 1 uM using testosterone as substrate by LC-MS/MS analysis

J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 580n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (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
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/a 580n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (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
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
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