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Compile Data Set for Download or QSAR

Found 84 hits with Last Name = 'martin' and Initial = 'jc'   
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
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50367489
PNG
(CHEMBL1269499)
Show SMILES CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C11H15FN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-7(12)8(16)6(4-15)19-10/h3,6-8,10,15-16H,2,4H2,1H3,(H,13,17,18)/t6-,7+,8-,10-/m1/s1
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90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -1


J Med Chem 30: 867-71 (1987)


BindingDB Entry DOI: 10.7270/Q2Z32077
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50367488
PNG
(FIALURIDINE)
Show SMILES OC[C@H]1O[C@H]([C@@H](F)[C@@H]1O)n1cc(I)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1
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140n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -2


J Med Chem 30: 867-71 (1987)


BindingDB Entry DOI: 10.7270/Q2Z32077
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50367487
PNG
(CHEMBL475717)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m1/s1
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180n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -1


J Med Chem 30: 867-71 (1987)


BindingDB Entry DOI: 10.7270/Q2Z32077
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50367489
PNG
(CHEMBL1269499)
Show SMILES CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C11H15FN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-7(12)8(16)6(4-15)19-10/h3,6-8,10,15-16H,2,4H2,1H3,(H,13,17,18)/t6-,7+,8-,10-/m1/s1
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440n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -2


J Med Chem 30: 867-71 (1987)


BindingDB Entry DOI: 10.7270/Q2Z32077
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50367488
PNG
(FIALURIDINE)
Show SMILES OC[C@H]1O[C@H]([C@@H](F)[C@@H]1O)n1cc(I)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1
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950n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -2


J Med Chem 30: 867-71 (1987)


BindingDB Entry DOI: 10.7270/Q2Z32077
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50367487
PNG
(CHEMBL475717)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m1/s1
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1.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -1


J Med Chem 30: 867-71 (1987)


BindingDB Entry DOI: 10.7270/Q2Z32077
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50021776
PNG
(2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-pur...)
Show SMILES Nc1nc2n(COCCO)cnc2c(=O)[nH]1
Show InChI InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
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4.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -1


J Med Chem 30: 867-71 (1987)


BindingDB Entry DOI: 10.7270/Q2Z32077
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50021776
PNG
(2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-pur...)
Show SMILES Nc1nc2n(COCCO)cnc2c(=O)[nH]1
Show InChI InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
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1.80E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -2


J Med Chem 30: 867-71 (1987)


BindingDB Entry DOI: 10.7270/Q2Z32077
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50027084
PNG
(Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r|
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n/an/a 1n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))
BDBM50027084
PNG
(Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r|
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n/an/a 2n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50027084
PNG
(Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r|
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n/an/a 2.30n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))
BDBM50027084
PNG
(Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r|
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n/an/a 4.20n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50080875
PNG
(CHEMBL3421677)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
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n/an/a 6.5n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50405728
PNG
(CHEMBL2115462)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[C@H]1F |r|
Show InChI InChI=1S/C11H14FN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-5,7-9,18-20H,1H2,(H2,13,14,15)/t4-,5+,7+,8+,9-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes


J Med Chem 31: 1798-804 (1988)


BindingDB Entry DOI: 10.7270/Q2VX0H4P
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50515570
PNG
(Macozinone | PBTZ-169 | PBTZ169)
Show SMILES [O-][N+](=O)c1cc(cc2c1sc(nc2=O)N1CCN(CC2CCCCC2)CC1)C(F)(F)F
Show InChI InChI=1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))
BDBM50080877
PNG
(CHEMBL3421679)
Show SMILES CC(=O)N[C@H]1Cc2ccccc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
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n/an/a 37n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50029130
PNG
(Adenosine dialdehyde | CHEMBL165876)
Show SMILES Nc1ncnc2n(cnc12)[C@H](O[C@H](CO)C=O)C=O
Show InChI InChI=1S/C10H11N5O4/c11-9-8-10(13-4-12-9)15(5-14-8)7(3-18)19-6(1-16)2-17/h1,3-7,17H,2H2,(H2,11,12,13)/t6-,7+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes


J Med Chem 31: 1798-804 (1988)


BindingDB Entry DOI: 10.7270/Q2VX0H4P
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))
BDBM50080876
PNG
(CHEMBL3421678)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(Br)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
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n/an/a 70n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50019042
PNG
(3-(6-Amino-purin-9-yl)-5-hydroxymethyl-4-methylene...)
Show SMILES Nc1ncnc2n(cnc12)C1C(O)C(O)C(CO)C1=C
Show InChI InChI=1S/C12H15N5O3/c1-5-6(2-18)9(19)10(20)8(5)17-4-16-7-11(13)14-3-15-12(7)17/h3-4,6,8-10,18-20H,1-2H2,(H2,13,14,15)
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n/an/a 80n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes


J Med Chem 31: 1798-804 (1988)


BindingDB Entry DOI: 10.7270/Q2VX0H4P
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))
BDBM50080876
PNG
(CHEMBL3421678)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(Br)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
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n/an/a 100n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))
BDBM50080878
PNG
(CHEMBL3421680)
Show SMILES CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
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n/an/a 137n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50556185
PNG
(CHEMBL4752208)
Show SMILES COC(=O)C#Cc1cc(cc2c1sc(nc2=O)N1CCN(CC2CCCCC2)CC1)C(F)(F)F
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n/an/a 140n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))
BDBM50080875
PNG
(CHEMBL3421677)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
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n/an/a 167n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50405727
PNG
(CHEMBL2115031)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[C@@H]1F |r|
Show InChI InChI=1S/C11H14FN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-5,7-9,18-20H,1H2,(H2,13,14,15)/t4-,5-,7+,8+,9-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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n/an/a 180n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes


J Med Chem 31: 1798-804 (1988)


BindingDB Entry DOI: 10.7270/Q2VX0H4P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50080878
PNG
(CHEMBL3421680)
Show SMILES CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
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n/an/a 200n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50556182
PNG
(CHEMBL4763381)
Show SMILES NC(=O)\C=C\c1cc(cc2c1sc(nc2=O)N1CCN(CC2CCCCC2)CC1)C(F)(F)F
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n/an/a 200n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50080876
PNG
(CHEMBL3421678)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(Br)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
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n/an/a 200n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50080877
PNG
(CHEMBL3421679)
Show SMILES CC(=O)N[C@H]1Cc2ccccc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
PDB

KEGG

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n/an/a 220n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50080875
PNG
(CHEMBL3421677)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
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n/an/a 258n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50080876
PNG
(CHEMBL3421678)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(Br)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
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KEGG

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n/an/a 300n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50556183
PNG
(CHEMBL4740005)
Show SMILES CNC(=O)\C=C\c1cc(cc2c1sc(nc2=O)N1CCN(CC2CCCCC2)CC1)C(F)(F)F
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n/an/a 390n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50080874
PNG
(CHEMBL3421676)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
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n/an/a 447n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50080877
PNG
(CHEMBL3421679)
Show SMILES CC(=O)N[C@H]1Cc2ccccc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
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KEGG

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n/an/a 594n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))
BDBM50080874
PNG
(CHEMBL3421676)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
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n/an/a 636n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50556189
PNG
(CHEMBL4798070)
Show SMILES FC(F)(F)c1cc(Cl)c2sc(nc(=O)c2c1)N1CCN(CC2CCCCC2)CC1
PDB

UniProtKB/SwissProt

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n/an/a 920n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))
BDBM50080878
PNG
(CHEMBL3421680)
Show SMILES CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
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n/an/a 1.00E+3n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50556181
PNG
(CHEMBL4764258)
Show SMILES COC(=O)\C=C\c1cc(cc2c1sc(nc2=O)N1CCN(CC2CCCCC2)CC1)C(F)(F)F
PDB

UniProtKB/SwissProt

GoogleScholar
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Article
PubMed
n/an/a 1.24E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50556184
PNG
(CHEMBL4747610)
Show SMILES CN(C)C(=O)\C=C\c1cc(cc2c1sc(nc2=O)N1CCN(CC2CCCCC2)CC1)C(F)(F)F
PDB

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n/an/a 1.25E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50080874
PNG
(CHEMBL3421676)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
PDB

KEGG

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n/an/a 1.35E+3n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50556192
PNG
(CHEMBL4750100)
Show SMILES FC(F)(F)c1cc(C#N)c2sc(nc(=O)c2c1)N1CCN(CC2CCCCC2)CC1
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n/an/a 1.70E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50556190
PNG
(CHEMBL4787991)
Show SMILES FC(F)(F)c1cc(Br)c2sc(nc(=O)c2c1)N1CCN(CC2CCCCC2)CC1
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n/an/a 1.84E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))
BDBM50080877
PNG
(CHEMBL3421679)
Show SMILES CC(=O)N[C@H]1Cc2ccccc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
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n/an/a>2.00E+3n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50556191
PNG
(CHEMBL4794533)
Show SMILES FC(F)(F)c1cc(I)c2sc(nc(=O)c2c1)N1CCN(CC2CCCCC2)CC1
PDB

UniProtKB/SwissProt

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n/an/a 2.35E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50080878
PNG
(CHEMBL3421680)
Show SMILES CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
PDB

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n/an/a 4.54E+3n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))
BDBM50080875
PNG
(CHEMBL3421677)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
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n/an/a 5.00E+3n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50556193
PNG
(CHEMBL4740019)
Show SMILES COC(=O)CCc1cc(cc2c1sc(nc2=O)N1CCN(CC2CCCCC2)CC1)C(F)(F)F
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n/an/a 5.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50556186
PNG
(CHEMBL4750760)
Show SMILES O=c1nc(sc2nc(ccc12)C#N)N1CCN(CC2CCCCC2)CC1
PDB

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n/an/a 7.72E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50556194
PNG
(CHEMBL4749411)
Show SMILES FC(F)(F)c1cc(CCC#N)c2sc(nc(=O)c2c1)N1CCN(CC2CCCCC2)CC1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.32E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50556195
PNG
(CHEMBL4760909)
Show SMILES NC(=O)CCc1cc(cc2c1sc(nc2=O)N1CCN(CC2CCCCC2)CC1)C(F)(F)F
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.67E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50556187
PNG
(CHEMBL4756702)
Show SMILES Clc1ncc2c(n1)sc(nc2=O)N1CCN(CC2CCCCC2)CC1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112773
BindingDB Entry DOI: 10.7270/Q2RV0SCH
More data for this
Ligand-Target Pair
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