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Compile Data Set for Download or QSAR

Found 116 hits with Last Name = 'yun' and Initial = 'mk'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586918
PNG
(CHEMBL5082138)
Show SMILES CC(C)c1ccc(CC(=O)N2CCN(CC2)c2ccc(Cl)nn2)cc1
PDB

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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50155166
PNG
(4-(6-Chloro-pyridazin-3-yl)-piperazine-1-carboxyli...)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(Cl)nn2)cc1
Show InChI InChI=1S/C18H22ClN5O/c1-13(2)14-3-5-15(6-4-14)20-18(25)24-11-9-23(10-12-24)17-8-7-16(19)21-22-17/h3-8,13H,9-12H2,1-2H3,(H,20,25)
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Article
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n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586917
PNG
(CHEMBL5077276)
Show SMILES CC(C)c1ccc(CC(=O)N2CCN(CC2)c2ccc(nn2)C#N)cc1
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586915
PNG
(CHEMBL5094733)
Show SMILES CC(C)c1ccc(CC(=O)N2CCN(CC2)c2cnc(Cl)cn2)cc1
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n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM649476
PNG
(US11891378, Example 6)
Show SMILES C[C@H]1CN(CCN1C(=O)Cc1ccc(C2CC2)c(F)c1)c1ccc(Cl)nn1 |r|
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n/an/a 2.20n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM649472
PNG
(US11891378, Example 2)
Show SMILES Fc1cc(CC(=O)N2CCN(CC2)c2ccc(Cl)nn2)ccc1C1CC1
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n/an/a 2.90n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM649480
PNG
(US11891378, Example 10)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cc1ccc(cc1)C1CC1)c1ccc(Cl)nn1 |r|
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n/an/a 3.80n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586916
PNG
(CHEMBL5078496)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(nn2)C#N)cc1
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM649479
PNG
(US11891378, Example 9)
Show SMILES C[C@H]1CN(CCN1C(=O)Cc1ccc(cc1)C1CC1)c1ccc(nn1)C#N |r|
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n/an/a 5.20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM649477
PNG
(US11891378, Example 7)
Show SMILES Clc1ccc(nn1)N1CCN(CC1)C(=O)Cc1ccc(cc1)C1CC1
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n/an/a 5.80n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM649473
PNG
(US11891378, Example 3)
Show SMILES C[C@H]1CN(CCN1C(=O)Cc1ccc(C2CC2)c(F)c1)c1ccc(nn1)C#N |r|
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n/an/a 6.5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM649475
PNG
(US11891378, Example 5)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cc1ccc(C2CC2)c(F)c1)c1ccc(Cl)nn1 |r|
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n/an/a 6.90n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM649471
PNG
(US11891378, Example 1)
Show SMILES Fc1cc(CC(=O)N2CCN(CC2)c2ccc(nn2)C#N)ccc1C1CC1
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n/an/a 8.90n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586920
PNG
(CHEMBL5082695)
Show SMILES CC(C)c1ccc(OC(=O)N2CCN(CC2)c2ccc(nn2)C#N)cc1
PDB

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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586913
PNG
(CHEMBL5085732)
Show SMILES CC(C)c1ccc(CC(=O)N2CCN(CC2)c2cnc(nc2)C#N)cc1
PDB

UniProtKB/SwissProt

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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM649474
PNG
(US11891378, Example 4)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cc1ccc(C2CC2)c(F)c1)c1ccc(nn1)C#N |r|
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n/an/a 12.5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM649478
PNG
(US11891378, Example 8)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cc1ccc(cc1)C1CC1)c1ccc(nn1)C#N |r|
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n/an/a 12.9n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586901
PNG
(CHEMBL5093027)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(cn2)[N+]([O-])=O)cc1
PDB

UniProtKB/SwissProt

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PC sid
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Article
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n/an/a 20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586914
PNG
(CHEMBL5075383)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2cnc(cn2)C#N)cc1
PDB

UniProtKB/SwissProt

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PC sid
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Article
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n/an/a 29n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586874
PNG
(CHEMBL5078248)
Show SMILES CC(C)c1ccc(CC(=O)N2CCN(CC2)c2ccc(cn2)C#N)cc1
PDB

UniProtKB/SwissProt

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UniChem
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n/an/a 60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586896
PNG
(CHEMBL5092780)
Show SMILES CC(C)(C)c1ccc(CC(=O)N2CCN(CC2)c2ccc(cn2)C#N)cc1
PDB

UniProtKB/SwissProt

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PC sid
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Article
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n/an/a 60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586909
PNG
(CHEMBL5088913)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2nccc(n2)C#N)cc1
PDB

UniProtKB/SwissProt

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PC sid
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Article
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n/an/a 140n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586910
PNG
(CHEMBL5088098)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ncc(Br)cn2)cc1
PDB

UniProtKB/SwissProt

GoogleScholar
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PC sid
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Article
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n/an/a 160n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586912
PNG
(CHEMBL5092773)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2cnc(nc2)C#N)cc1
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 170n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586872
PNG
(CHEMBL5073319)
Show SMILES O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1)c1ccc(cn1)C#N
PDB

UniProtKB/SwissProt

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n/an/a 200n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586903
PNG
(CHEMBL5076791)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(Br)cn2)cc1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 220n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586904
PNG
(CHEMBL5070550)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(Cl)cn2)cc1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 220n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586900
PNG
(CHEMBL5079891)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2cc(ccn2)C#N)cc1
PDB

UniProtKB/SwissProt

GoogleScholar
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PC sid
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Article
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n/an/a 230n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586911
PNG
(CHEMBL5086917)
Show SMILES CC(C)c1ccc(CC(=O)N2CCN(CC2)c2nccc(Cl)n2)cc1
PDB

UniProtKB/SwissProt

GoogleScholar
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PC sid
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Article
PubMed
n/an/a 270n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586876
PNG
(CHEMBL5085445)
Show SMILES CC(C)c1ccc(OC(=O)N2CCN(CC2)c2ccc(cn2)C#N)cc1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
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Article
PubMed
n/an/a 420n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586889
PNG
(CHEMBL5089188)
Show SMILES CC(C)Cc1ccc(NC(=O)N2CCN(CC2)c2ccc(cn2)C#N)cc1
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 490n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586895
PNG
(CHEMBL5075792)
Show SMILES CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(cn2)C#N)cc1
PDB

UniProtKB/SwissProt

GoogleScholar
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Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 510n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586908
PNG
(CHEMBL5089505)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(cc2)C#N)cc1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 580n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586891
PNG
(CHEMBL5074576)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(cn2)C#N)cc1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 640n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586902
PNG
(CHEMBL5093358)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(cn2)C(F)(F)F)cc1
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n/an/a 770n/an/an/an/an/an/a


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Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586875
PNG
(CHEMBL5086368)
Show SMILES CC(C)c1ccc(cc1)C(O)C(=O)N1CCN(CC1)c1ccc(cn1)C#N
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n/an/a 990n/an/an/an/an/an/a


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Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50133824
PNG
(4-(3-Cyano-pyridin-2-yl)-piperazine-1-carboxylic a...)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2C#N)cc1
Show InChI InChI=1S/C20H23N5O/c1-15(2)16-5-7-18(8-6-16)23-20(26)25-12-10-24(11-13-25)19-17(14-21)4-3-9-22-19/h3-9,15H,10-13H2,1-2H3,(H,23,26)
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n/an/a 1.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586887
PNG
(CHEMBL5082247)
Show SMILES CCCCc1ccc(NC(=O)N2CCN(CC2)c2ccc(cn2)C#N)c(C)c1
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n/an/a 1.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586907
PNG
(CHEMBL1358317)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(Cl)c(Cl)c2)cc1
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n/an/a 1.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586906
PNG
(CHEMBL5086994)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2cccc(Cl)c2)cc1
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n/an/a 1.70E+3n/an/an/an/an/an/a


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Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586905
PNG
(CHEMBL5074930)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(F)cc2)cc1
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n/an/a 1.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Dihydropteroate synthase


(Bacillus anthracis)		BDBM50190582
PNG
(CHEMBL3827911)
Show SMILES COc1cc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)nc(OC)n1
Show InChI InChI=1S/C19H19N9O5S/c1-32-14-7-13(24-19(25-14)33-2)28-34(30,31)12-5-3-10(4-6-12)21-8-11-9-22-16-15(23-11)17(29)27-18(20)26-16/h3-7,9,21H,8H2,1-2H3,(H,24,25,28)(H3,20,22,26,27,29)
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n/an/a 1.90E+3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr in presence of sodium pyrophospha...

Bioorg Med Chem Lett 26: 3950-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.006
BindingDB Entry DOI: 10.7270/Q2P2712G
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586898
PNG
(CHEMBL5083816)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(C)cn2)cc1
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n/an/a 2.30E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Dihydropteroate synthase


(Bacillus anthracis)		BDBM50190581
PNG
(CHEMBL3828161)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)S(=O)(=O)Nc3ccccn3)nc2c(=O)[nH]1
Show InChI InChI=1S/C18H16N8O3S/c19-18-24-16-15(17(27)25-18)23-12(10-22-16)9-21-11-4-6-13(7-5-11)30(28,29)26-14-3-1-2-8-20-14/h1-8,10,21H,9H2,(H,20,26)(H3,19,22,24,25,27)
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n/an/a 2.50E+3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr in presence of sodium pyrophospha...

Bioorg Med Chem Lett 26: 3950-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.006
BindingDB Entry DOI: 10.7270/Q2P2712G
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM94728
PNG
(4-(4-acetylphenyl)-N-(4-isopropylphenyl)piperazine...)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(cc2)C(C)=O)cc1
Show InChI InChI=1S/C22H27N3O2/c1-16(2)18-4-8-20(9-5-18)23-22(27)25-14-12-24(13-15-25)21-10-6-19(7-11-21)17(3)26/h4-11,16H,12-15H2,1-3H3,(H,23,27)
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n/an/a 3.30E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Dihydropteroate synthase


(Bacillus anthracis)		BDBM50190578
PNG
(CHEMBL3827297)
Show SMILES Cc1cc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)no1
Show InChI InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
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n/an/a 3.40E+3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr in presence of sodium pyrophospha...

Bioorg Med Chem Lett 26: 3950-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.006
BindingDB Entry DOI: 10.7270/Q2P2712G
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))		BDBM50586897
PNG
(CHEMBL5088940)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccccn2)cc1
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n/an/a 5.30E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of AT...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116504
BindingDB Entry DOI: 10.7270/Q2XW4PQ5
More data for this
Ligand-Target Pair
Dihydropteroate synthase


(Bacillus anthracis)		BDBM50378552
PNG
(CHEMBL291324)
Show SMILES Nc1nc(N)c(N=O)c(=O)[nH]1
Show InChI InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) after 30 mins

J Med Chem 53: 166-77 (2010)


Article DOI: 10.1021/jm900861d
BindingDB Entry DOI: 10.7270/Q2125TMH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydropteroate synthase


(Bacillus anthracis)		BDBM50190579
PNG
(CHEMBL3828532)
Show SMILES Cc1noc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)c1C
Show InChI InChI=1S/C18H18N8O4S/c1-9-10(2)25-30-17(9)26-31(28,29)13-5-3-11(4-6-13)20-7-12-8-21-15-14(22-12)16(27)24-18(19)23-15/h3-6,8,20,26H,7H2,1-2H3,(H3,19,21,23,24,27)
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n/an/a 8.10E+3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr in presence of sodium pyrophospha...

Bioorg Med Chem Lett 26: 3950-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.006
BindingDB Entry DOI: 10.7270/Q2P2712G
More data for this
Ligand-Target Pair
Dihydropteroate synthase


(Bacillus anthracis)		BDBM50190580
PNG
(CHEMBL3828019)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)S(=O)(=O)Nc3ncccn3)nc2c(=O)[nH]1
Show InChI InChI=1S/C17H15N9O3S/c18-16-24-14-13(15(27)25-16)23-11(9-22-14)8-21-10-2-4-12(5-3-10)30(28,29)26-17-19-6-1-7-20-17/h1-7,9,21H,8H2,(H,19,20,26)(H3,18,22,24,25,27)
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n/an/a 9.40E+3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr in presence of sodium pyrophospha...

Bioorg Med Chem Lett 26: 3950-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.006
BindingDB Entry DOI: 10.7270/Q2P2712G
More data for this
Ligand-Target Pair
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