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BDBM50161777 (S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonyloxy)-phenyl]-2-(6-nitro-naphthalene-1-sulfonylamino)-propionic acid::CHEMBL362606

SMILES: CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(ccc23)[N+]([O-])=O)C(O)=O)cc1

InChI Key: InChIKey=ICKYKEQZWPNRNE-MHZLTWQESA-N

Data: 3 KI

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 3 hits for monomerid = 50161777   
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
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50161777
PNG
((S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonylox...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(ccc23)[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C31H27N3O9S2/c1-33(2)28-9-4-8-26-25(28)7-5-11-30(26)45(41,42)43-23-15-12-20(13-16-23)18-27(31(35)36)32-44(39,40)29-10-3-6-21-19-22(34(37)38)14-17-24(21)29/h3-17,19,27,32H,18H2,1-2H3,(H,35,36)/t27-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Lactobacillus casei


J Med Chem 48: 913-6 (2005)


Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)
BDBM50161777
PNG
((S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonylox...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(ccc23)[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C31H27N3O9S2/c1-33(2)28-9-4-8-26-25(28)7-5-11-30(26)45(41,42)43-23-15-12-20(13-16-23)18-27(31(35)36)32-44(39,40)29-10-3-6-21-19-22(34(37)38)14-17-24(21)29/h3-17,19,27,32H,18H2,1-2H3,(H,35,36)/t27-/m0/s1
PDB

Reactome pathway
KEGG

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Escherichia coli


J Med Chem 48: 913-6 (2005)


Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50161777
PNG
((S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonylox...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(ccc23)[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C31H27N3O9S2/c1-33(2)28-9-4-8-26-25(28)7-5-11-30(26)45(41,42)43-23-15-12-20(13-16-23)18-27(31(35)36)32-44(39,40)29-10-3-6-21-19-22(34(37)38)14-17-24(21)29/h3-17,19,27,32H,18H2,1-2H3,(H,35,36)/t27-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.10n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against human thymidylate synthase


J Med Chem 48: 913-6 (2005)


Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK
More data for this
Ligand-Target Pair