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PDB code 4C9X

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
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
MutT homolog 1 protein (MTH1)

  (157/158 > 99%)
(Homo sapiens (Human))
BDBM50352564
PNG
(CHEMBL1825141)
Show SMILES C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MTH1 expressed in Escherichia coli BL21 DE3 cells preincubated for 15 mins followed by 8-oxo-dGTP substrate addition ...


J Med Chem 59: 2343-5 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00283
BindingDB Entry DOI: 10.7270/Q2VX0JDP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)

  (157/158 > 99%)
(Homo sapiens (Human))
BDBM50352564
PNG
(CHEMBL1825141)
Show SMILES C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate preincubated with protein followed by subs...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)

  (157/158 > 99%)
(Homo sapiens (Human))
BDBM50352564
PNG
(CHEMBL1825141)
Show SMILES C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1
PDB

UniProtKB/SwissProt

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CHEMBL
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PC cid
PC sid
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Article
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n/an/a 408n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTH1 expressed in Escherichia coli BL21 (DE3) using 2-OH-dATP as substrate preincubated with protein followed by subst...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output