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SMILES: CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O

InChI Key: InChIKey=NRUJDQAGOKDQBH-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 6 hits for monomerid = 435718   
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
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
PDB
MMDB

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UniProtKB/SwissProt

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AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.0400n/an/an/an/an/an/a



KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY

US Patent


Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


US Patent US10570155 (2020)


BindingDB Entry DOI: 10.7270/Q2N300B1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.670n/an/an/an/an/an/a



KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY

US Patent


Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


US Patent US10570155 (2020)


BindingDB Entry DOI: 10.7270/Q2N300B1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [696-1022,L858R]


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 0.75n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a<0.0400n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 0.670n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.75n/an/an/an/an/an/a



KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY

US Patent


Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


US Patent US10570155 (2020)


BindingDB Entry DOI: 10.7270/Q2N300B1
More data for this
Ligand-Target Pair