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Compile Data Set for Download or QSAR

Found 112 hits with Last Name = 'hoffmann' and Initial = 'k'   
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
Intestinal-type alkaline phosphatase


(Bos taurus (Cattle))
BDBM50322604
PNG
(2-mercaptophenylphosphonic acid | CHEMBL1173336)
Show SMILES OP(O)(=O)c1ccccc1S
Show InChI InChI=1S/C6H7O3PS/c7-10(8,9)5-3-1-2-4-6(5)11/h1-4,11H,(H2,7,8,9)
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210n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of bovine intestinal alkaline phosphatase


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Aeromonas hydrophila)
BDBM50322609
PNG
(CHEMBL1170023 | diisopropyl mercapto(phenyl)methyl...)
Show SMILES CC(C)OP(=O)(OC(C)C)C(S)c1ccccc1
Show InChI InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13(18)12-8-6-5-7-9-12/h5-11,13,18H,1-4H3
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250n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322612
PNG
(CHEMBL1173797 | alpha-Sulfanyl(2,4-dichlorobenzyl)...)
Show SMILES OP(O)(O)C(=S)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C7H7Cl2O3PS/c8-4-1-2-5(6(9)3-4)7(14)13(10,11)12/h1-3,10-13H
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400n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322612
PNG
(CHEMBL1173797 | alpha-Sulfanyl(2,4-dichlorobenzyl)...)
Show SMILES OP(O)(O)C(=S)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C7H7Cl2O3PS/c8-4-1-2-5(6(9)3-4)7(14)13(10,11)12/h1-3,10-13H
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400n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Aeromonas hydrophila)
BDBM50322606
PNG
(2-(Sulfanylmethyl)phenylphosphonic acid | CHEMBL11...)
Show SMILES OP(O)(=O)c1ccccc1CS
Show InChI InChI=1S/C7H9O3PS/c8-11(9,10)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2,(H2,8,9,10)
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500n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322601
PNG
(CHEMBL1173800 | alpha-Sulfanyl(4-chlorobenzyl)phos...)
Show SMILES OP(O)(O)C(=S)c1ccc(Cl)cc1
Show InChI InChI=1S/C7H8ClO3PS/c8-6-3-1-5(2-4-6)7(13)12(9,10)11/h1-4,9-12H
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700n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Aeromonas hydrophila)
BDBM50322602
PNG
(CHEMBL1172743 | alpha-Sulfanyl(4-fluorobenzyl)phos...)
Show SMILES OP(O)(O)C(=S)c1ccc(F)cc1
Show InChI InChI=1S/C7H8FO3PS/c8-6-3-1-5(2-4-6)7(13)12(9,10)11/h1-4,9-12H
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1.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322600
PNG
(CHEMBL1173799 | alpha-Sulfanyl(4-bromobenzyl)phosp...)
Show SMILES OP(O)(O)C(=S)c1ccc(Br)cc1
Show InChI InChI=1S/C7H8BrO3PS/c8-6-3-1-5(2-4-6)7(13)12(9,10)11/h1-4,9-12H
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1.70E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Arginase


(Schistosoma mansoni (flatworms))
BDBM130378
PNG
(2(S)-amino-6-boronohexanoic acid (ABH))
Show SMILES N[C@@H](CCCCB(O)O)C(O)=O
Show InChI InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1
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1.80E+3n/an/an/an/an/an/a8.5n/a



University of Pennsylvania



Assay Description
Briefly, 0.5-50 mM L-arginine (pH 8.5) was added to a solution of 50 mM 4-(2-hydroxyethyl)piperazine-1-propanesulfonic acid (EPPS) (pH 8.5) and 100 &...


Biochemistry 53: 4671-4684 (2014)


Article DOI: 10.1021/bi5004519
BindingDB Entry DOI: 10.7270/Q2RR1WZQ
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322606
PNG
(2-(Sulfanylmethyl)phenylphosphonic acid | CHEMBL11...)
Show SMILES OP(O)(=O)c1ccccc1CS
Show InChI InChI=1S/C7H9O3PS/c8-11(9,10)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2,(H2,8,9,10)
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2.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Aeromonas hydrophila)
BDBM50322605
PNG
(CHEMBL1173337 | Diisopropyl 2-(sulfanylmethyl)phen...)
Show SMILES CC(C)OP(=O)(OC(C)C)c1ccccc1CS
Show InChI InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3
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2.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metallo-beta-lactamase type 2


(Aeromonas hydrophila)
BDBM50322607
PNG
(CHEMBL1173339 | diisopropyl 1-mercaptopropylphosph...)
Show SMILES CCC(S)P(=O)(OC(C)C)OC(C)C
Show InChI InChI=1S/C9H21O3PS/c1-6-9(14)13(10,11-7(2)3)12-8(4)5/h7-9,14H,6H2,1-5H3
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2.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322605
PNG
(CHEMBL1173337 | Diisopropyl 2-(sulfanylmethyl)phen...)
Show SMILES CC(C)OP(=O)(OC(C)C)c1ccccc1CS
Show InChI InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3
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3.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Arginase


(Schistosoma mansoni (flatworms))
BDBM130379
PNG
(N-hydroxy-L-arginine (NOHA))
Show SMILES NC(=N)NCCC[C@H](NO)C(O)=O
Show InChI InChI=1S/C6H14N4O3/c7-6(8)9-3-1-2-4(10-13)5(11)12/h4,10,13H,1-3H2,(H,11,12)(H4,7,8,9)/t4-/m0/s1
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3.70E+3n/an/an/an/an/an/a8.5n/a



University of Pennsylvania



Assay Description
Briefly, 0.5-50 mM L-arginine (pH 8.5) was added to a solution of 50 mM 4-(2-hydroxyethyl)piperazine-1-propanesulfonic acid (EPPS) (pH 8.5) and 100 &...


Biochemistry 53: 4671-4684 (2014)


Article DOI: 10.1021/bi5004519
BindingDB Entry DOI: 10.7270/Q2RR1WZQ
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322601
PNG
(CHEMBL1173800 | alpha-Sulfanyl(4-chlorobenzyl)phos...)
Show SMILES OP(O)(O)C(=S)c1ccc(Cl)cc1
Show InChI InChI=1S/C7H8ClO3PS/c8-6-3-1-5(2-4-6)7(13)12(9,10)11/h1-4,9-12H
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3.80E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322611
PNG
(5-Fluoro-2-sulfanyl-phenylphosphonic acid | CHEMBL...)
Show SMILES OP(O)(=O)c1cc(F)ccc1S
Show InChI InChI=1S/C6H6FO3PS/c7-4-1-2-6(12)5(3-4)11(8,9)10/h1-3,12H,(H2,8,9,10)
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4.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322613
PNG
(CHEMBL1173798 | alpha-Sulfanyl(2-methoxybenzyl)pho...)
Show SMILES COc1ccccc1C(=S)P(O)(O)O
Show InChI InChI=1S/C8H11O4PS/c1-12-7-5-3-2-4-6(7)8(14)13(9,10)11/h2-5,9-11,13H,1H3
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4.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Aeromonas hydrophila)
BDBM50322612
PNG
(CHEMBL1173797 | alpha-Sulfanyl(2,4-dichlorobenzyl)...)
Show SMILES OP(O)(O)C(=S)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C7H7Cl2O3PS/c8-4-1-2-5(6(9)3-4)7(14)13(10,11)12/h1-3,10-13H
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5.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metallo-beta-lactamase type 2


(Aeromonas hydrophila)
BDBM50322604
PNG
(2-mercaptophenylphosphonic acid | CHEMBL1173336)
Show SMILES OP(O)(=O)c1ccccc1S
Show InChI InChI=1S/C6H7O3PS/c7-10(8,9)5-3-1-2-4-6(5)11/h1-4,11H,(H2,7,8,9)
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7.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322600
PNG
(CHEMBL1173799 | alpha-Sulfanyl(4-bromobenzyl)phosp...)
Show SMILES OP(O)(O)C(=S)c1ccc(Br)cc1
Show InChI InChI=1S/C7H8BrO3PS/c8-6-3-1-5(2-4-6)7(13)12(9,10)11/h1-4,9-12H
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8.40E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322613
PNG
(CHEMBL1173798 | alpha-Sulfanyl(2-methoxybenzyl)pho...)
Show SMILES COc1ccccc1C(=S)P(O)(O)O
Show InChI InChI=1S/C8H11O4PS/c1-12-7-5-3-2-4-6(7)8(14)13(9,10)11/h2-5,9-11,13H,1H3
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9.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322604
PNG
(2-mercaptophenylphosphonic acid | CHEMBL1173336)
Show SMILES OP(O)(=O)c1ccccc1S
Show InChI InChI=1S/C6H7O3PS/c7-10(8,9)5-3-1-2-4-6(5)11/h1-4,11H,(H2,7,8,9)
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9.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Aeromonas hydrophila)
BDBM50322610
PNG
(CHEMBL1170424 | alpha-Sulfanylbenzylphosphonic aci...)
Show SMILES OP(O)(O)C(=S)c1ccccc1
Show InChI InChI=1S/C7H9O3PS/c8-11(9,10)7(12)6-4-2-1-3-5-6/h1-5,8-11H
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1.10E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322604
PNG
(2-mercaptophenylphosphonic acid | CHEMBL1173336)
Show SMILES OP(O)(=O)c1ccccc1S
Show InChI InChI=1S/C6H7O3PS/c7-10(8,9)5-3-1-2-4-6(5)11/h1-4,11H,(H2,7,8,9)
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1.20E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Aeromonas hydrophila)
BDBM50322600
PNG
(CHEMBL1173799 | alpha-Sulfanyl(4-bromobenzyl)phosp...)
Show SMILES OP(O)(O)C(=S)c1ccc(Br)cc1
Show InChI InChI=1S/C7H8BrO3PS/c8-6-3-1-5(2-4-6)7(13)12(9,10)11/h1-4,9-12H
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1.30E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322605
PNG
(CHEMBL1173337 | Diisopropyl 2-(sulfanylmethyl)phen...)
Show SMILES CC(C)OP(=O)(OC(C)C)c1ccccc1CS
Show InChI InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3
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1.40E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Aeromonas hydrophila)
BDBM50322608
PNG
(CHEMBL1172388 | alpha-Sulfanylpropylphosphonic aci...)
Show SMILES CCC(=S)P(O)(O)O
Show InChI InChI=1S/C3H9O3PS/c1-2-3(8)7(4,5)6/h4-7H,2H2,1H3
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1.50E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Aeromonas hydrophila)
BDBM50322613
PNG
(CHEMBL1173798 | alpha-Sulfanyl(2-methoxybenzyl)pho...)
Show SMILES COc1ccccc1C(=S)P(O)(O)O
Show InChI InChI=1S/C8H11O4PS/c1-12-7-5-3-2-4-6(7)8(14)13(9,10)11/h2-5,9-11,13H,1H3
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1.50E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322609
PNG
(CHEMBL1170023 | diisopropyl mercapto(phenyl)methyl...)
Show SMILES CC(C)OP(=O)(OC(C)C)C(S)c1ccccc1
Show InChI InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13(18)12-8-6-5-7-9-12/h5-11,13,18H,1-4H3
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1.60E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322602
PNG
(CHEMBL1172743 | alpha-Sulfanyl(4-fluorobenzyl)phos...)
Show SMILES OP(O)(O)C(=S)c1ccc(F)cc1
Show InChI InChI=1S/C7H8FO3PS/c8-6-3-1-5(2-4-6)7(13)12(9,10)11/h1-4,9-12H
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1.80E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322602
PNG
(CHEMBL1172743 | alpha-Sulfanyl(4-fluorobenzyl)phos...)
Show SMILES OP(O)(O)C(=S)c1ccc(F)cc1
Show InChI InChI=1S/C7H8FO3PS/c8-6-3-1-5(2-4-6)7(13)12(9,10)11/h1-4,9-12H
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>2.00E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322609
PNG
(CHEMBL1170023 | diisopropyl mercapto(phenyl)methyl...)
Show SMILES CC(C)OP(=O)(OC(C)C)C(S)c1ccccc1
Show InChI InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13(18)12-8-6-5-7-9-12/h5-11,13,18H,1-4H3
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2.00E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Aeromonas hydrophila)
BDBM50322601
PNG
(CHEMBL1173800 | alpha-Sulfanyl(4-chlorobenzyl)phos...)
Show SMILES OP(O)(O)C(=S)c1ccc(Cl)cc1
Show InChI InChI=1S/C7H8ClO3PS/c8-6-3-1-5(2-4-6)7(13)12(9,10)11/h1-4,9-12H
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2.40E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322610
PNG
(CHEMBL1170424 | alpha-Sulfanylbenzylphosphonic aci...)
Show SMILES OP(O)(O)C(=S)c1ccccc1
Show InChI InChI=1S/C7H9O3PS/c8-11(9,10)7(12)6-4-2-1-3-5-6/h1-5,8-11H
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3.20E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322607
PNG
(CHEMBL1173339 | diisopropyl 1-mercaptopropylphosph...)
Show SMILES CCC(S)P(=O)(OC(C)C)OC(C)C
Show InChI InChI=1S/C9H21O3PS/c1-6-9(14)13(10,11-7(2)3)12-8(4)5/h7-9,14H,6H2,1-5H3
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>4.00E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Aeromonas hydrophila)
BDBM50322611
PNG
(5-Fluoro-2-sulfanyl-phenylphosphonic acid | CHEMBL...)
Show SMILES OP(O)(=O)c1cc(F)ccc1S
Show InChI InChI=1S/C6H6FO3PS/c7-4-1-2-6(12)5(3-4)11(8,9)10/h1-3,12H,(H2,8,9,10)
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>4.00E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322611
PNG
(5-Fluoro-2-sulfanyl-phenylphosphonic acid | CHEMBL...)
Show SMILES OP(O)(=O)c1cc(F)ccc1S
Show InChI InChI=1S/C6H6FO3PS/c7-4-1-2-6(12)5(3-4)11(8,9)10/h1-3,12H,(H2,8,9,10)
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4.00E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322608
PNG
(CHEMBL1172388 | alpha-Sulfanylpropylphosphonic aci...)
Show SMILES CCC(=S)P(O)(O)O
Show InChI InChI=1S/C3H9O3PS/c1-2-3(8)7(4,5)6/h4-7H,2H2,1H3
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>4.00E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322607
PNG
(CHEMBL1173339 | diisopropyl 1-mercaptopropylphosph...)
Show SMILES CCC(S)P(=O)(OC(C)C)OC(C)C
Show InChI InChI=1S/C9H21O3PS/c1-6-9(14)13(10,11-7(2)3)12-8(4)5/h7-9,14H,6H2,1-5H3
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University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322606
PNG
(2-(Sulfanylmethyl)phenylphosphonic acid | CHEMBL11...)
Show SMILES OP(O)(=O)c1ccccc1CS
Show InChI InChI=1S/C7H9O3PS/c8-11(9,10)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2,(H2,8,9,10)
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322608
PNG
(CHEMBL1172388 | alpha-Sulfanylpropylphosphonic aci...)
Show SMILES CCC(=S)P(O)(O)O
Show InChI InChI=1S/C3H9O3PS/c1-2-3(8)7(4,5)6/h4-7H,2H2,1H3
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>8.00E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322610
PNG
(CHEMBL1170424 | alpha-Sulfanylbenzylphosphonic aci...)
Show SMILES OP(O)(O)C(=S)c1ccccc1
Show InChI InChI=1S/C7H9O3PS/c8-11(9,10)7(12)6-4-2-1-3-5-6/h1-5,8-11H
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Aeromonas hydrophila)
BDBM50322603
PNG
(CHEMBL1172387 | diisopropyl 2-mercaptophenylphosph...)
Show SMILES CC(C)OP(=O)(OC(C)C)c1ccccc1S
Show InChI InChI=1S/C12H19O3PS/c1-9(2)14-16(13,15-10(3)4)11-7-5-6-8-12(11)17/h5-10,17H,1-4H3
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University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322603
PNG
(CHEMBL1172387 | diisopropyl 2-mercaptophenylphosph...)
Show SMILES CC(C)OP(=O)(OC(C)C)c1ccccc1S
Show InChI InChI=1S/C12H19O3PS/c1-9(2)14-16(13,15-10(3)4)11-7-5-6-8-12(11)17/h5-10,17H,1-4H3
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University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50322603
PNG
(CHEMBL1172387 | diisopropyl 2-mercaptophenylphosph...)
Show SMILES CC(C)OP(=O)(OC(C)C)c1ccccc1S
Show InChI InChI=1S/C12H19O3PS/c1-9(2)14-16(13,15-10(3)4)11-7-5-6-8-12(11)17/h5-10,17H,1-4H3
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>2.50E+5n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM50272209
PNG
(1-((9H-Fluoren-2-yl)ethyl)-1H-imidazole | CHEMBL50...)
Show SMILES CC(c1ccc-2c(Cc3ccccc-23)c1)n1ccnc1
Show InChI InChI=1S/C18H16N2/c1-13(20-9-8-19-12-20)14-6-7-18-16(10-14)11-15-4-2-3-5-17(15)18/h2-10,12-13H,11H2,1H3
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n/an/a 4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of CYP17 (unknown origin)


Bioorg Med Chem 16: 7715-27 (2008)


Article DOI: 10.1016/j.bmc.2008.07.011
BindingDB Entry DOI: 10.7270/Q2222TK7
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM25458
PNG
((1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3...)
Show SMILES [H][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |t:3,23|
Show InChI InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
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n/an/a 72n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase


Bioorg Med Chem 16: 7715-27 (2008)


Article DOI: 10.1016/j.bmc.2008.07.011
BindingDB Entry DOI: 10.7270/Q2222TK7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM25458
PNG
((1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3...)
Show SMILES [H][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |t:3,23|
Show InChI InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
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n/an/a 72n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli co-expressed with NADPH-P450 reductase


Bioorg Med Chem 16: 1992-2010 (2008)


Article DOI: 10.1016/j.bmc.2007.10.094
BindingDB Entry DOI: 10.7270/Q29W0GBN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM50272156
PNG
(7-(1-(1H-imidazol-1-yl)ethyl)-9H-fluoren-2-ol | CH...)
Show SMILES CC(c1ccc-2c(Cc3cc(O)ccc-23)c1)n1ccnc1
Show InChI InChI=1S/C18H16N2O/c1-12(20-7-6-19-11-20)13-2-4-17-14(8-13)9-15-10-16(21)3-5-18(15)17/h2-8,10-12,21H,9H2,1H3
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n/an/a 99n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase


Bioorg Med Chem 16: 7715-27 (2008)


Article DOI: 10.1016/j.bmc.2008.07.011
BindingDB Entry DOI: 10.7270/Q2222TK7
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM50272209
PNG
(1-((9H-Fluoren-2-yl)ethyl)-1H-imidazole | CHEMBL50...)
Show SMILES CC(c1ccc-2c(Cc3ccccc-23)c1)n1ccnc1
Show InChI InChI=1S/C18H16N2/c1-13(20-9-8-19-12-20)14-6-7-18-16(10-14)11-15-4-2-3-5-17(15)18/h2-10,12-13H,11H2,1H3
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n/an/a 112n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase


Bioorg Med Chem 16: 7715-27 (2008)


Article DOI: 10.1016/j.bmc.2008.07.011
BindingDB Entry DOI: 10.7270/Q2222TK7
More data for this
Ligand-Target Pair
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