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SMILES: Cc1[nH]c2c(ccc(-c3cccc(N4Cc5ccc(C)cc5C4=O)c3C)c2c1C)C(N)=O

InChI Key: InChIKey=RZCQFTDUSAJJES-UHFFFAOYSA-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 5 hits for monomerid = 165251   
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))
BDBM165251
PNG
(US10604504, Example 47 | US11623921, Example 47 | ...)
Show SMILES Cc1[nH]c2c(ccc(-c3cccc(N4Cc5ccc(C)cc5C4=O)c3C)c2c1C)C(N)=O
Show InChI InChI=1S/C27H25N3O2/c1-14-8-9-18-13-30(27(32)22(18)12-14)23-7-5-6-19(16(23)3)20-10-11-21(26(28)31)25-24(20)15(2)17(4)29-25/h5-12,29H,13H2,1-4H3,(H2,28,31)
PDB
MMDB

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n/an/a 29n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165251
PNG
(US10604504, Example 47 | US11623921, Example 47 | ...)
Show SMILES Cc1[nH]c2c(ccc(-c3cccc(N4Cc5ccc(C)cc5C4=O)c3C)c2c1C)C(N)=O
Show InChI InChI=1S/C27H25N3O2/c1-14-8-9-18-13-30(27(32)22(18)12-14)23-7-5-6-19(16(23)3)20-10-11-21(26(28)31)25-24(20)15(2)17(4)29-25/h5-12,29H,13H2,1-4H3,(H2,28,31)
PDB
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n/an/a 29n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9802915 (2017)


BindingDB Entry DOI: 10.7270/Q2JW8H17
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165251
PNG
(US10604504, Example 47 | US11623921, Example 47 | ...)
Show SMILES Cc1[nH]c2c(ccc(-c3cccc(N4Cc5ccc(C)cc5C4=O)c3C)c2c1C)C(N)=O
Show InChI InChI=1S/C27H25N3O2/c1-14-8-9-18-13-30(27(32)22(18)12-14)23-7-5-6-19(16(23)3)20-10-11-21(26(28)31)25-24(20)15(2)17(4)29-25/h5-12,29H,13H2,1-4H3,(H2,28,31)
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n/an/a 29n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06C0T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165251
PNG
(US10604504, Example 47 | US11623921, Example 47 | ...)
Show SMILES Cc1[nH]c2c(ccc(-c3cccc(N4Cc5ccc(C)cc5C4=O)c3C)c2c1C)C(N)=O
Show InChI InChI=1S/C27H25N3O2/c1-14-8-9-18-13-30(27(32)22(18)12-14)23-7-5-6-19(16(23)3)20-10-11-21(26(28)31)25-24(20)15(2)17(4)29-25/h5-12,29H,13H2,1-4H3,(H2,28,31)
PDB
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n/an/a 29n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US10604504 (2020)


BindingDB Entry DOI: 10.7270/Q2H70JT2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165251
PNG
(US10604504, Example 47 | US11623921, Example 47 | ...)
Show SMILES Cc1[nH]c2c(ccc(-c3cccc(N4Cc5ccc(C)cc5C4=O)c3C)c2c1C)C(N)=O
Show InChI InChI=1S/C27H25N3O2/c1-14-8-9-18-13-30(27(32)22(18)12-14)23-7-5-6-19(16(23)3)20-10-11-21(26(28)31)25-24(20)15(2)17(4)29-25/h5-12,29H,13H2,1-4H3,(H2,28,31)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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PC sid
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n/an/a 29n/an/an/an/an/an/a



Montana State University



Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


J Med Chem 50: 4928-38 (2007)


BindingDB Entry DOI: 10.7270/Q2474D50
More data for this
Ligand-Target Pair