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Target
Sequence
Name
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Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
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Ki
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null
SMILES:
COc1cc(CF)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
InChI Key:
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
4
hits for monomerid = 50593316
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
JAK3/JAK1
(Homo sapiens (Human))
BDBM50593316
(CHEMBL5170161)
Show SMILES
COc1cc(CF)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
Show InChI
PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
9
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00411
BindingDB Entry DOI:
10.7270/Q2QR523S
More data for this
Ligand-Target Pair
Cytochrome P450 3A4
(Homo sapiens (Human))
BDBM50593316
(CHEMBL5170161)
Show SMILES
COc1cc(CF)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
8.00E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00411
BindingDB Entry DOI:
10.7270/Q2QR523S
More data for this
Ligand-Target Pair
Cytochrome P450 3A4
(Homo sapiens (Human))
BDBM50593316
(CHEMBL5170161)
Show SMILES
COc1cc(CF)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00411
BindingDB Entry DOI:
10.7270/Q2QR523S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2
(Homo sapiens (Human))
BDBM50593316
(CHEMBL5170161)
Show SMILES
COc1cc(CF)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
170
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00411
BindingDB Entry DOI:
10.7270/Q2QR523S
More data for this
Ligand-Target Pair
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