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Compile Data Set for Download or QSAR

Found 8 hits with Last Name = 'clarke' and Initial = 'mo'   
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
DNA polymerase beta


(Homo sapiens (Human))
BDBM50164648
PNG
(2'-deoxythymidine triphosphate | 5'-TTP | CHEMBL36...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1840-1847 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.037
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50379653
PNG
(CHEMBL2013174 | GS-9451)
Show SMILES CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)Oc1cc(nc2c(Cl)c(OCCN3CCOCC3)ccc12)-c1csc(NC(C)C)n1)C(O)=O |r|
Show InChI InChI=1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCRP


Bioorg Med Chem Lett 22: 2629-34 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.017
BindingDB Entry DOI: 10.7270/Q2ZP473Z
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50379653
PNG
(CHEMBL2013174 | GS-9451)
Show SMILES CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)Oc1cc(nc2c(Cl)c(OCCN3CCOCC3)ccc12)-c1csc(NC(C)C)n1)C(O)=O |r|
Show InChI InChI=1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of MRP2


Bioorg Med Chem Lett 22: 2629-34 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.017
BindingDB Entry DOI: 10.7270/Q2ZP473Z
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50379653
PNG
(CHEMBL2013174 | GS-9451)
Show SMILES CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)Oc1cc(nc2c(Cl)c(OCCN3CCOCC3)ccc12)-c1csc(NC(C)C)n1)C(O)=O |r|
Show InChI InChI=1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1
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n/an/a 1.49E+4n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of MRP1


Bioorg Med Chem Lett 22: 2629-34 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.017
BindingDB Entry DOI: 10.7270/Q2ZP473Z
More data for this
Ligand-Target Pair
DNA polymerase (alpha/delta/epsilon)


(Homo sapiens (Human))
BDBM50236025
PNG
(CHEMBL2016761)
Show SMILES Nc1ncnn2c(ccc12)[C@@]1(O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O)C#N |r|
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n/an/a>2.00E+5n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL




J Med Chem 60: 1648-1661 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01594
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50236025
PNG
(CHEMBL2016761)
Show SMILES Nc1ncnn2c(ccc12)[C@@]1(O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O)C#N |r|
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n/an/a>2.00E+5n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL




J Med Chem 60: 1648-1661 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01594
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50237537
PNG
(CHEMBL4093601)
Show SMILES C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1c1cnc2c(N)ncnn12 |r|
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n/an/a>2.00E+5n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1840-1847 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.037
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase, mitochondrial


(Homo sapiens (Human))
BDBM50236025
PNG
(CHEMBL2016761)
Show SMILES Nc1ncnn2c(ccc12)[C@@]1(O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O)C#N |r|
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n/an/a>2.00E+5n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL




J Med Chem 60: 1648-1661 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01594
More data for this
Ligand-Target Pair