BindingDB logo
myBDB logout

null

SMILES: Oc1ccc(cc1)-c1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C=C)c2cncn2c1

InChI Key: InChIKey=BMYCPAZOZCFJAW-OPVJXMOQSA-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 8 hits for monomerid = 475615   
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 JAK3


(Homo sapiens (Human))
BDBM475615
PNG
(US10851102, Example 10 | US11339160, Ex No. 10)
Show SMILES Oc1ccc(cc1)-c1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C=C)c2cncn2c1 |r,THB:19:18:15.14:11.17.12|
Show InChI InChI=1S/C23H23N3O3/c1-2-23(28)26-17-5-6-18(26)11-20(10-17)29-22-9-16(13-25-14-24-12-21(22)25)15-3-7-19(27)8-4-15/h2-4,7-9,12-14,17-18,20,27H,1,5-6,10-11H2/t17-,18+,20-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
<0.100n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM475615
PNG
(US10851102, Example 10 | US11339160, Ex No. 10)
Show SMILES Oc1ccc(cc1)-c1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C=C)c2cncn2c1 |r,THB:19:18:15.14:11.17.12|
Show InChI InChI=1S/C23H23N3O3/c1-2-23(28)26-17-5-6-18(26)11-20(10-17)29-22-9-16(13-25-14-24-12-21(22)25)15-3-7-19(27)8-4-15/h2-4,7-9,12-14,17-18,20,27H,1,5-6,10-11H2/t17-,18+,20-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
<0.100n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent




US Patent US10851102 (2020)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM475615
PNG
(US10851102, Example 10 | US11339160, Ex No. 10)
Show SMILES Oc1ccc(cc1)-c1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C=C)c2cncn2c1 |r,THB:19:18:15.14:11.17.12|
Show InChI InChI=1S/C23H23N3O3/c1-2-23(28)26-17-5-6-18(26)11-20(10-17)29-22-9-16(13-25-14-24-12-21(22)25)15-3-7-19(27)8-4-15/h2-4,7-9,12-14,17-18,20,27H,1,5-6,10-11H2/t17-,18+,20-
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
>100n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM475615
PNG
(US10851102, Example 10 | US11339160, Ex No. 10)
Show SMILES Oc1ccc(cc1)-c1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C=C)c2cncn2c1 |r,THB:19:18:15.14:11.17.12|
Show InChI InChI=1S/C23H23N3O3/c1-2-23(28)26-17-5-6-18(26)11-20(10-17)29-22-9-16(13-25-14-24-12-21(22)25)15-3-7-19(27)8-4-15/h2-4,7-9,12-14,17-18,20,27H,1,5-6,10-11H2/t17-,18+,20-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
>100n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM475615
PNG
(US10851102, Example 10 | US11339160, Ex No. 10)
Show SMILES Oc1ccc(cc1)-c1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C=C)c2cncn2c1 |r,THB:19:18:15.14:11.17.12|
Show InChI InChI=1S/C23H23N3O3/c1-2-23(28)26-17-5-6-18(26)11-20(10-17)29-22-9-16(13-25-14-24-12-21(22)25)15-3-7-19(27)8-4-15/h2-4,7-9,12-14,17-18,20,27H,1,5-6,10-11H2/t17-,18+,20-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
>100n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM475615
PNG
(US10851102, Example 10 | US11339160, Ex No. 10)
Show SMILES Oc1ccc(cc1)-c1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C=C)c2cncn2c1 |r,THB:19:18:15.14:11.17.12|
Show InChI InChI=1S/C23H23N3O3/c1-2-23(28)26-17-5-6-18(26)11-20(10-17)29-22-9-16(13-25-14-24-12-21(22)25)15-3-7-19(27)8-4-15/h2-4,7-9,12-14,17-18,20,27H,1,5-6,10-11H2/t17-,18+,20-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
>100n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent




US Patent US10851102 (2020)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM475615
PNG
(US10851102, Example 10 | US11339160, Ex No. 10)
Show SMILES Oc1ccc(cc1)-c1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C=C)c2cncn2c1 |r,THB:19:18:15.14:11.17.12|
Show InChI InChI=1S/C23H23N3O3/c1-2-23(28)26-17-5-6-18(26)11-20(10-17)29-22-9-16(13-25-14-24-12-21(22)25)15-3-7-19(27)8-4-15/h2-4,7-9,12-14,17-18,20,27H,1,5-6,10-11H2/t17-,18+,20-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
>100n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10851102 (2020)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM475615
PNG
(US10851102, Example 10 | US11339160, Ex No. 10)
Show SMILES Oc1ccc(cc1)-c1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C=C)c2cncn2c1 |r,THB:19:18:15.14:11.17.12|
Show InChI InChI=1S/C23H23N3O3/c1-2-23(28)26-17-5-6-18(26)11-20(10-17)29-22-9-16(13-25-14-24-12-21(22)25)15-3-7-19(27)8-4-15/h2-4,7-9,12-14,17-18,20,27H,1,5-6,10-11H2/t17-,18+,20-
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
>100n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent




US Patent US10851102 (2020)

More data for this
Ligand-Target Pair