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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
pH (Enzymatic Assay)
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/
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Target Names &
Ki
IC50
Kd
EC50
ΔG°
ΔH°
-TΔS°
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Compile Data Set for Download or QSAR
Found
13
hits Enz. Inhib. hit(s) with all data for entry = 50017288
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Serine/threonine-protein kinase PknG
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50185119
(2-(cyclopropanecarboxamido)-4,5,6,7-tetrahydrobenz...)
Show SMILES
NC(=O)c1c(NC(=O)C2CC2)sc2CCCCc12
Show InChI
InChI=1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17)
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
PDB
Article
PubMed
n/a
n/a
900
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02012
BindingDB Entry DOI:
10.7270/Q2QR5264
More data for this
Ligand-Target Pair
3D Structure (crystal)
Serine/threonine-protein kinase PknG
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50600798
(CHEMBL5200480)
Show SMILES
CC(C)c1ccc(cc1)C(=O)c1c(N)c(C(N)=O)c2ccccn12
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
5.80E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02012
BindingDB Entry DOI:
10.7270/Q2QR5264
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PknG
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50600796
(CHEMBL5199437)
Show SMILES
CCOc1ccc(cc1)C(=O)c1c(N)c(C(N)=O)c2ccccn12
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
1.30E+4
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02012
BindingDB Entry DOI:
10.7270/Q2QR5264
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PknG
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50600797
(CHEMBL5183885)
Show SMILES
NC(=O)c1c(N)c(C(=O)c2ccc(F)cc2)n2ccccc12
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/a
n/a
n/a
2.20E+3
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02012
BindingDB Entry DOI:
10.7270/Q2QR5264
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PknG
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50600798
(CHEMBL5200480)
Show SMILES
CC(C)c1ccc(cc1)C(=O)c1c(N)c(C(N)=O)c2ccccn12
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
1.00E+3
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02012
BindingDB Entry DOI:
10.7270/Q2QR5264
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PknG
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50600797
(CHEMBL5183885)
Show SMILES
NC(=O)c1c(N)c(C(=O)c2ccc(F)cc2)n2ccccc12
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/a
n/a
n/a
2.00E+3
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02012
BindingDB Entry DOI:
10.7270/Q2QR5264
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PknG
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50600797
(CHEMBL5183885)
Show SMILES
NC(=O)c1c(N)c(C(=O)c2ccc(F)cc2)n2ccccc12
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/a
n/a
n/a
3.60E+3
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02012
BindingDB Entry DOI:
10.7270/Q2QR5264
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PknG
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50600798
(CHEMBL5200480)
Show SMILES
CC(C)c1ccc(cc1)C(=O)c1c(N)c(C(N)=O)c2ccccn12
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
3.80E+3
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02012
BindingDB Entry DOI:
10.7270/Q2QR5264
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PknG
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50600798
(CHEMBL5200480)
Show SMILES
CC(C)c1ccc(cc1)C(=O)c1c(N)c(C(N)=O)c2ccccn12
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
1.10E+4
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02012
BindingDB Entry DOI:
10.7270/Q2QR5264
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PknG
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50600797
(CHEMBL5183885)
Show SMILES
NC(=O)c1c(N)c(C(=O)c2ccc(F)cc2)n2ccccc12
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/a
n/a
n/a
8.10E+3
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02012
BindingDB Entry DOI:
10.7270/Q2QR5264
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PknG
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50600795
(CHEMBL5177303)
Show SMILES
NC(=O)c1c(N)c(C(=O)c2ccccc2)n2ccccc12
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
1.80E+3
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02012
BindingDB Entry DOI:
10.7270/Q2QR5264
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PknG
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50600794
(CHEMBL5191099)
Show SMILES
NC(=O)c1c(N)c(C(=O)c2ccc(Br)cc2)n2ccccc12
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
1.30E+3
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02012
BindingDB Entry DOI:
10.7270/Q2QR5264
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PknG
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50600798
(CHEMBL5200480)
Show SMILES
CC(C)c1ccc(cc1)C(=O)c1c(N)c(C(N)=O)c2ccccn12
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
1.50E+3
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02012
BindingDB Entry DOI:
10.7270/Q2QR5264
More data for this
Ligand-Target Pair
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