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PDB code 1O2O

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 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
Trypsin

  (223/223 = 100%)
(Bos taurus (bovine))
BDBM14148
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES CC(C)COc1cccc(-c2nc3cc(F)c(cc3[nH]2)C(N)=[NH2+])c1[O-]
Show InChI InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
440 -35.9n/an/an/an/an/a7.3922



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)


Article DOI: 10.1016/s0022-2836(03)00399-1
BindingDB Entry DOI: 10.7270/Q2R78CGQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin

  (223/223 = 100%)
(Bos taurus (bovine))
BDBM14148
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES CC(C)COc1cccc(-c2nc3cc(F)c(cc3[nH]2)C(N)=[NH2+])c1[O-]
Show InChI InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
2.30E+3n/an/an/an/an/an/an/an/a



Axys Pharmaceutical



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Chem Biol 8: 1107-21 (2001)


Article DOI: 10.1016/S1074-5521(01)00084-9
BindingDB Entry DOI: 10.7270/Q2S75DKN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin

  (223/223 = 100%)
(Bos taurus (bovine))
BDBM14148
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES CC(C)COc1cccc(-c2nc3cc(F)c(cc3[nH]2)C(N)=[NH2+])c1[O-]
Show InChI InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
1.00E+4n/an/an/an/an/an/an/an/a



Axys Pharmaceutical



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Chem Biol 8: 1107-21 (2001)


Article DOI: 10.1016/S1074-5521(01)00084-9
BindingDB Entry DOI: 10.7270/Q2S75DKN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin

  (223/223 = 100%)
(Bos taurus (bovine))
BDBM14148
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES CC(C)COc1cccc(-c2nc3cc(F)c(cc3[nH]2)C(N)=[NH2+])c1[O-]
Show InChI InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
1.10E+4n/an/an/an/an/an/an/an/a



Axys Pharmaceutical



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Chem Biol 8: 1107-21 (2001)


Article DOI: 10.1016/S1074-5521(01)00084-9
BindingDB Entry DOI: 10.7270/Q2S75DKN
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