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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 311.3
BDBM103994
Wt: 323.3
BDBM103996
Wt: 283.3
BDBM103997
Wt: 329.3
BDBM103998
Wt: 308.3
BDBM103999
Wt: 317.7
BDBM104000
Wt: 193.1
BDBM104001
Wt: 333.3
BDBM104002
Wt: 194.1
BDBM103981
Purchase
Wt: 275.2
BDBM103983
Wt: 321.3
BDBM103985
Wt: 335.3
BDBM103986
Wt: 335.3
BDBM103987
Wt: 235.2
BDBM103990
Wt: 297.3
BDBM103991
Displayed 1 to 15 (of 26 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 15 hits in this display   
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
LecB


(Pseudomonas aeruginosa)
BDBM104002
PNG
(LecB Inhibitor Sulfonamides 5a)
Show SMILES COC1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C13H19NO7S/c1-20-13-12(17)11(16)10(15)9(21-13)7-14-22(18,19)8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10-,11?,12+,13?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.59E+4n/an/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM103996
PNG
(LecB Inhibitor Amides 4g)
Show SMILES COC1O[C@H](CNC(=O)\C=C\c2ccccc2)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C16H21NO6/c1-22-16-15(21)14(20)13(19)11(23-16)9-17-12(18)8-7-10-5-3-2-4-6-10/h2-8,11,13-16,19-21H,9H2,1H3,(H,17,18)/b8-7+/t11-,13-,14?,15+,16?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.74E+4 1.85E+4n/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM103994
PNG
(LecB Inhibitor Amides 4e)
Show SMILES COC1O[C@H](CNC(=O)Cc2ccccc2)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C15H21NO6/c1-21-15-14(20)13(19)12(18)10(22-15)8-16-11(17)7-9-5-3-2-4-6-9/h2-6,10,12-15,18-20H,7-8H2,1H3,(H,16,17)/t10-,12-,13?,14+,15?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.38E+4n/an/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM103991
PNG
(LecB Inhibitor Amides 4b)
Show SMILES COC1O[C@H](CNC(=O)c2ccccc2)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C14H19NO6/c1-20-14-12(18)11(17)10(16)9(21-14)7-15-13(19)8-5-3-2-4-6-8/h2-6,9-12,14,16-18H,7H2,1H3,(H,15,19)/t9-,10-,11?,12+,14?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.10E+5n/an/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM103999
PNG
(LecB Inhibitor Amines 3c)
Show SMILES COC1O[C@H](CNCc2ccc(cc2)C#N)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C15H20N2O5/c1-21-15-14(20)13(19)12(18)11(22-15)8-17-7-10-4-2-9(6-16)3-5-10/h2-5,11-15,17-20H,7-8H2,1H3/t11-,12-,13?,14+,15?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.15E+5n/an/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM103998
PNG
(LecB Inhibitor Amines 3b)
Show SMILES COC1O[C@H](CNCc2ccc(cc2)[N+](O)=O)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C14H21N2O7/c1-22-14-13(19)12(18)11(17)10(23-14)7-15-6-8-2-4-9(5-3-8)16(20)21/h2-5,10-15,17-19H,6-7H2,1H3,(H,20,21)/q+1/t10-,11-,12?,13+,14?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.17E+5n/an/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM103981
PNG
(LecB Inhibitor Compound 1)
Show SMILES COC1O[C@H](CO)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5?,6+,7?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.58E+5 7.10E+4n/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM104000
PNG
(LecB Inhibitor Amines 3d)
Show SMILES COC1O[C@H](CNCc2ccc(Cl)cc2)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C14H20ClNO5/c1-20-14-13(19)12(18)11(17)10(21-14)7-16-6-8-2-4-9(15)5-3-8/h2-5,10-14,16-19H,6-7H2,1H3/t10-,11-,12?,13+,14?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.12E+5n/an/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM103997
PNG
(LecB Inhibitor Amines 3a)
Show SMILES COC1O[C@H](CNCc2ccccc2)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C14H21NO5/c1-19-14-13(18)12(17)11(16)10(20-14)8-15-7-9-5-3-2-4-6-9/h2-6,10-18H,7-8H2,1H3/t10-,11-,12?,13+,14?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.27E+5n/an/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM103986
PNG
(LecB Inhibitor Triazoles 2d)
Show SMILES COC1O[C@H](Cn2cc(nn2)-c2cccc(C)c2)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C16H21N3O5/c1-9-4-3-5-10(6-9)11-7-19(18-17-11)8-12-13(20)14(21)15(22)16(23-2)24-12/h3-7,12-16,20-22H,8H2,1-2H3/t12-,13-,14?,15+,16?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.79E+5n/an/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM103990
PNG
(LecB Inhibitor Amides 4a)
Show SMILES COC1O[C@H](CNC(C)=O)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C9H17NO6/c1-4(11)10-3-5-6(12)7(13)8(14)9(15-2)16-5/h5-9,12-14H,3H2,1-2H3,(H,10,11)/t5-,6-,7?,8+,9?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.81E+5n/an/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM103987
PNG
(LecB Inhibitor Triazoles 2e)
Show SMILES COC1O[C@H](Cn2cc(nn2)-c2ccc(C)cc2)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C16H21N3O5/c1-9-3-5-10(6-4-9)11-7-19(18-17-11)8-12-13(20)14(21)15(22)16(23-2)24-12/h3-7,12-16,20-22H,8H2,1-2H3/t12-,13-,14?,15+,16?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.94E+5n/an/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM104001
PNG
(LecB Inhibitor Amines 3e)
Show SMILES COC1O[C@H](CN)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C7H15NO5/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4-,5?,6+,7?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.54E+5n/an/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM103985
PNG
(LecB Inhibitor Triazoles 2c)
Show SMILES COC1O[C@H](Cn2cc(nn2)-c2ccccc2)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C15H19N3O5/c1-22-15-14(21)13(20)12(19)11(23-15)8-18-7-10(16-17-18)9-5-3-2-4-6-9/h2-7,11-15,19-21H,8H2,1H3/t11-,12-,13?,14+,15?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.73E+5n/an/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM103983
PNG
(LecB Inhibitor Triazoles 2a)
Show SMILES COC1O[C@H](Cn2cc(CO)nn2)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C10H17N3O6/c1-18-10-9(17)8(16)7(15)6(19-10)3-13-2-5(4-14)11-12-13/h2,6-10,14-17H,3-4H2,1H3/t6-,7-,8?,9+,10?/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.78E+5n/an/an/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair