new BindingDB logo
myBDB logout

BDBM50170717 4-(1-Diazo-2,2,2-trifluoro-ethyl)-benzoic acid 2-amino-4-oxo-3,4-dihydro-pteridin-6-ylmethyl ester::CHEMBL364546

SMILES: Nc1nc2ncc(COC(=O)c3ccc(cc3)[C-]([N+]#N)C(F)(F)F)nc2c(=O)[nH]1

InChI Key: InChIKey=AYPJJECBXSRFII-UHFFFAOYSA-N

Data: 3 IC50

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 = 50170717   
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
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50170717
PNG
(4-(1-Diazo-2,2,2-trifluoro-ethyl)-benzoic acid 2-a...)
Show SMILES Nc1nc2ncc(COC(=O)c3ccc(cc3)[C-]([N+]#N)C(F)(F)F)nc2c(=O)[nH]1
Show InChI InChI=1S/C16H10F3N7O3/c17-16(18,19)11(26-21)7-1-3-8(4-2-7)14(28)29-6-9-5-22-12-10(23-9)13(27)25-15(20)24-12/h1-5H,6H2,(H3,20,22,24,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.74E+5n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-II with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50170717
PNG
(4-(1-Diazo-2,2,2-trifluoro-ethyl)-benzoic acid 2-a...)
Show SMILES Nc1nc2ncc(COC(=O)c3ccc(cc3)[C-]([N+]#N)C(F)(F)F)nc2c(=O)[nH]1
Show InChI InChI=1S/C16H10F3N7O3/c17-16(18,19)11(26-21)7-1-3-8(4-2-7)14(28)29-6-9-5-22-12-10(23-9)13(27)25-15(20)24-12/h1-5H,6H2,(H3,20,22,24,25,27)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.35E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50170717
PNG
(4-(1-Diazo-2,2,2-trifluoro-ethyl)-benzoic acid 2-a...)
Show SMILES Nc1nc2ncc(COC(=O)c3ccc(cc3)[C-]([N+]#N)C(F)(F)F)nc2c(=O)[nH]1
Show InChI InChI=1S/C16H10F3N7O3/c17-16(18,19)11(26-21)7-1-3-8(4-2-7)14(28)29-6-9-5-22-12-10(23-9)13(27)25-15(20)24-12/h1-5H,6H2,(H3,20,22,24,25,27)
PDB

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.09E+5n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair