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BDBM50357312 IBRUTINIB::US9108973, Ref 1::US9181263, 1::US9278100, 1

SMILES: Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C

InChI Key: InChIKey=XYFPWWZEPKGCCK-GOSISDBHSA-N

Data: 67 IC50

PDB links: 2 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 71 hits for monomerid = 50357312   
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
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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US Patent
n/an/a 0.5n/an/an/an/an/an/a



Pharmacyclics LLC

US Patent


Assay Description
IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 uM ATP.). Reaction condition...


Citation and Details
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Pharmacyclics LLC

US Patent


Assay Description
IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 uM ATP.). Reaction condition...


Citation and Details
More data for this
Ligand-Target Pair
JAK3/JAK1


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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US Patent
n/an/a 10.4n/an/an/an/an/an/a



Pharmacyclics LLC

US Patent


Assay Description
IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 uM ATP.). Reaction condition...


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


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of Btk in human Ramos cells assessed as inhibition of PLC-gamma2 phosphorylation at Tyr1217 after 1 hr by Western blot analysis


J Med Chem 57: 5112-28 (2014)

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


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a>7.5n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of Btk phosphorylation at Tyr551 in human Ramos cells after 1 hr by Western blot analysis


J Med Chem 57: 5112-28 (2014)

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


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


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


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay


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


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay


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


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.640n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) assessed as reduction in phosphorylation of coumarin and fluorescein-labeled FRET peptide substrate incubated for ...


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


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Irreversible inhibition of recombinant BTK (unknown origin) incubated for 1 hr by FRET assay


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


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay


Bioorg Med Chem Lett 21: 6258-63 (2011)

More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay


Bioorg Med Chem Lett 21: 6258-63 (2011)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 5.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ErbB1 relative to control


Bioorg Med Chem Lett 21: 6258-63 (2011)

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


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Covalution Pharma BV

Curated by ChEMBL


Assay Description
Inhibition of recombinant Btk after 60 mins


J Med Chem 55: 6243-62 (2012)

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


(Homo sapiens)
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BLK


J Med Chem 55: 4539-50 (2012)

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


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BMX


J Med Chem 55: 4539-50 (2012)

More data for this
Ligand-Target Pair
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 37n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of RET


J Med Chem 55: 4539-50 (2012)

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


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a


TBA



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


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
PDB
MMDB

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Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
n/an/a 0.340n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Redox-regulatory protein FAM213A


(Homo sapiens)
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem

Patents


Similars

n/an/a 900n/an/an/an/an/an/a


TBA



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


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
n/an/a 0.5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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