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BDBM165283 US10604504, Example 93::US9688629, 79::US9802915, Example 79::US9920031, Example 79

SMILES: Cc1[nH]c2c(ccc(NC3CCN(CC3)C(=O)C=C)c2c1C)C(N)=O

InChI Key: InChIKey=GSSZLJQLTKOXPS-UHFFFAOYSA-N

Data: 7 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 7 hits for monomerid = 165283   
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))
BDBM165283
PNG
(US10604504, Example 93 | US9688629, 79 | US9802915...)
Show SMILES Cc1[nH]c2c(ccc(NC3CCN(CC3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1S/C19H24N4O2/c1-4-16(24)23-9-7-13(8-10-23)22-15-6-5-14(19(20)25)18-17(15)11(2)12(3)21-18/h4-6,13,21-22H,1,7-10H2,2-3H3,(H2,20,25)
PDB
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n/an/a 3.30n/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))
BDBM165283
PNG
(US10604504, Example 93 | US9688629, 79 | US9802915...)
Show SMILES Cc1[nH]c2c(ccc(NC3CCN(CC3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1S/C19H24N4O2/c1-4-16(24)23-9-7-13(8-10-23)22-15-6-5-14(19(20)25)18-17(15)11(2)12(3)21-18/h4-6,13,21-22H,1,7-10H2,2-3H3,(H2,20,25)
PDB
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PC sid
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n/an/a 3.30n/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))
BDBM165283
PNG
(US10604504, Example 93 | US9688629, 79 | US9802915...)
Show SMILES Cc1[nH]c2c(ccc(NC3CCN(CC3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1S/C19H24N4O2/c1-4-16(24)23-9-7-13(8-10-23)22-15-6-5-14(19(20)25)18-17(15)11(2)12(3)21-18/h4-6,13,21-22H,1,7-10H2,2-3H3,(H2,20,25)
PDB
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n/an/a 3.30n/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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165283
PNG
(US10604504, Example 93 | US9688629, 79 | US9802915...)
Show SMILES Cc1[nH]c2c(ccc(NC3CCN(CC3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1S/C19H24N4O2/c1-4-16(24)23-9-7-13(8-10-23)22-15-6-5-14(19(20)25)18-17(15)11(2)12(3)21-18/h4-6,13,21-22H,1,7-10H2,2-3H3,(H2,20,25)
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n/an/a 43n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec


J Med Chem 62: 3228-3250 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165283
PNG
(US10604504, Example 93 | US9688629, 79 | US9802915...)
Show SMILES Cc1[nH]c2c(ccc(NC3CCN(CC3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1S/C19H24N4O2/c1-4-16(24)23-9-7-13(8-10-23)22-15-6-5-14(19(20)25)18-17(15)11(2)12(3)21-18/h4-6,13,21-22H,1,7-10H2,2-3H3,(H2,20,25)
PDB
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n/an/a 3.5n/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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165283
PNG
(US10604504, Example 93 | US9688629, 79 | US9802915...)
Show SMILES Cc1[nH]c2c(ccc(NC3CCN(CC3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1S/C19H24N4O2/c1-4-16(24)23-9-7-13(8-10-23)22-15-6-5-14(19(20)25)18-17(15)11(2)12(3)21-18/h4-6,13,21-22H,1,7-10H2,2-3H3,(H2,20,25)
PDB
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PubMed
n/an/a 3.30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BTK using fluoresceinated peptide as substrate after 60 mins fluorescence assay


J Med Chem 62: 3228-3250 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165283
PNG
(US10604504, Example 93 | US9688629, 79 | US9802915...)
Show SMILES Cc1[nH]c2c(ccc(NC3CCN(CC3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1S/C19H24N4O2/c1-4-16(24)23-9-7-13(8-10-23)22-15-6-5-14(19(20)25)18-17(15)11(2)12(3)21-18/h4-6,13,21-22H,1,7-10H2,2-3H3,(H2,20,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
UniChem
US Patent
n/an/a 3.30n/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)

More data for this
Ligand-Target Pair