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BDBM210930 UCP1173

SMILES: CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O

InChI Key: InChIKey=OKJCHFXBCVXSIZ-AWEZNQCLSA-N

Data: 3 KI  4 IC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 210930   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Escherichia coli)
BDBM210930
PNG
(UCP1173)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1
MMDB

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UniProtKB/TrEMBL

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GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
0.910n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM210930
PNG
(UCP1173)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1
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DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
1.30n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM210930
PNG
(UCP1173)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1
PDB
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PDB
Article
PubMed
234n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DfrA)


(Staphylococcus aureus)
BDBM210930
PNG
(UCP1173)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 270n/an/an/an/an/an/a



University of Connecticut



Assay Description
IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).


Cell Chem Biol 23: 1458-1467 (2016)


Article DOI: 10.1016/j.chembiol.2016.11.007
BindingDB Entry DOI: 10.7270/Q2NP2380
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DfrG)


(Staphylococcus aureus)
BDBM210930
PNG
(UCP1173)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 190n/an/an/an/an/an/a



University of Connecticut



Assay Description
IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).


Cell Chem Biol 23: 1458-1467 (2016)


Article DOI: 10.1016/j.chembiol.2016.11.007
BindingDB Entry DOI: 10.7270/Q2NP2380
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM210930
PNG
(UCP1173)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 14n/an/an/an/an/an/a



University of Connecticut



Assay Description
IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).


Cell Chem Biol 23: 1458-1467 (2016)


Article DOI: 10.1016/j.chembiol.2016.11.007
BindingDB Entry DOI: 10.7270/Q2NP2380
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DfrK)


(Staphylococcus aureus)
BDBM210930
PNG
(UCP1173)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 91n/an/an/an/an/an/a



University of Connecticut



Assay Description
IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).


Cell Chem Biol 23: 1458-1467 (2016)


Article DOI: 10.1016/j.chembiol.2016.11.007
BindingDB Entry DOI: 10.7270/Q2NP2380
More data for this
Ligand-Target Pair