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Compile Data Set for Download or QSAR

Found 12 hits of koff data for polymerid = 4401,4574,50000327,50000333,50002394,50002758,50003935,50004196,50004283,50004389,50004478   
Target
(Institution)
LigandTarget
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
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM50408523
PNG
(CHEMBL2079714)
Show SMILES [NH-]C(=O)c1ccc[n+](CC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S([O-])(=O)=O)c1
Show InChI InChI=1S/C13H14N4O6S/c14-12(19)8-2-1-4-15(6-8)7-10(18)16-5-3-9-11(16)13(20)17(9)24(21,22)23/h1-2,4,6,9,11H,3,5,7H2,(H2-,14,19,21,22,23)/p-1/t9-,11+/m1/s1
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n/an/an/an/an/a 0.00000900 0.900n/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Deacylation of 18SH Beta-lactamase of Pseudomonas aeruginosa


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM50408523
PNG
(CHEMBL2079714)
Show SMILES [NH-]C(=O)c1ccc[n+](CC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S([O-])(=O)=O)c1
Show InChI InChI=1S/C13H14N4O6S/c14-12(19)8-2-1-4-15(6-8)7-10(18)16-5-3-9-11(16)13(20)17(9)24(21,22)23/h1-2,4,6,9,11H,3,5,7H2,(H2-,14,19,21,22,23)/p-1/t9-,11+/m1/s1
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n/an/an/an/an/a 0.00000900n/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Time taken for deacylation of Pseudomonas aeruginosa 18SH Beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM50067065
PNG
(CHEMBL130854 | Sodium; (1S,5R)-2-[2-amino-2-(4-hyd...)
Show SMILES NC(C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C13H15N3O6S/c14-10(7-1-3-8(17)4-2-7)12(18)15-6-5-9-11(15)13(19)16(9)23(20,21)22/h1-4,9-11,17H,5-6,14H2,(H,20,21,22)/p-1/t9-,10?,11+/m1/s1
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n/an/an/an/an/a<0.0000100 2.70n/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Deacylation of 18SH Beta-lactamase of Pseudomonas aeruginosa


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM50067065
PNG
(CHEMBL130854 | Sodium; (1S,5R)-2-[2-amino-2-(4-hyd...)
Show SMILES NC(C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C13H15N3O6S/c14-10(7-1-3-8(17)4-2-7)12(18)15-6-5-9-11(15)13(19)16(9)23(20,21)22/h1-4,9-11,17H,5-6,14H2,(H,20,21,22)/p-1/t9-,10?,11+/m1/s1
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n/an/an/an/an/a<0.0000100n/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Deacylation of 18SH Beta-lactamase of Pseudomonas aeruginosa


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM50067060
PNG
(CHEMBL128523 | Sodium; (1S,5R)-2-tert-butoxycarbon...)
Show SMILES CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O
Show InChI InChI=1S/C10H16N2O6S/c1-10(2,3)18-9(14)11-5-4-6-7(11)8(13)12(6)19(15,16)17/h6-7H,4-5H2,1-3H3,(H,15,16,17)/p-1/t6-,7+/m1/s1
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n/an/an/an/an/a 0.0000370 11n/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Deacylation of 18SH Beta-lactamase of Pseudomonas aeruginosa


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM50067060
PNG
(CHEMBL128523 | Sodium; (1S,5R)-2-tert-butoxycarbon...)
Show SMILES CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O
Show InChI InChI=1S/C10H16N2O6S/c1-10(2,3)18-9(14)11-5-4-6-7(11)8(13)12(6)19(15,16)17/h6-7H,4-5H2,1-3H3,(H,15,16,17)/p-1/t6-,7+/m1/s1
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n/an/an/an/an/a 0.0000370n/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Deacylation of 18SH Beta-lactamase of Pseudomonas aeruginosa


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM50067066
PNG
(CHEMBL340707 | Sodium; (1S,4R,5S)-2-benzyloxycarbo...)
Show SMILES Cn1nnnc1S[C@@H]1CN([C@H]2[C@@H]1N(C2=O)S([O-])(=O)=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C15H16N6O6S2/c1-19-14(16-17-18-19)28-10-7-20(12-11(10)21(13(12)22)29(24,25)26)15(23)27-8-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3,(H,24,25,26)/p-1/t10-,11-,12+/m1/s1
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n/an/an/an/an/a 0.0000410n/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Deacylation of 18SH Beta-lactamase of Pseudomonas aeruginosa


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM50067056
PNG
(CHEMBL338351 | Sodium; (1S,5R)-2-(4-hydroxy-phenyl...)
Show SMILES Oc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S([O-])(=O)=O)cc1
Show InChI InChI=1S/C12H13N3O6S/c16-8-3-1-7(2-4-8)13-12(18)14-6-5-9-10(14)11(17)15(9)22(19,20)21/h1-4,9-10,16H,5-6H2,(H,13,18)(H,19,20,21)/p-1/t9-,10+/m1/s1
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n/an/an/an/an/a 0.0000530n/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Deacylation of 18SH Beta-lactamase of Pseudomonas aeruginosa


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM50067062
PNG
(CHEMBL415234 | Sodium; (1S,6R)-2-tert-butoxycarbon...)
Show SMILES CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O
Show InChI InChI=1S/C11H18N2O6S/c1-11(2,3)19-10(15)12-6-4-5-7-8(12)9(14)13(7)20(16,17)18/h7-8H,4-6H2,1-3H3,(H,16,17,18)/p-1/t7-,8+/m1/s1
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n/an/an/an/an/a 0.000700n/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Deacylation of 18SH Beta-lactamase of Pseudomonas aeruginosa


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM50067062
PNG
(CHEMBL415234 | Sodium; (1S,6R)-2-tert-butoxycarbon...)
Show SMILES CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O
Show InChI InChI=1S/C11H18N2O6S/c1-11(2,3)19-10(15)12-6-4-5-7-8(12)9(14)13(7)20(16,17)18/h7-8H,4-6H2,1-3H3,(H,16,17,18)/p-1/t7-,8+/m1/s1
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n/an/an/an/an/a 0.000700 0.5n/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Deacylation of 18SH Beta-lactamase of Pseudomonas aeruginosa


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM50067050
PNG
(CHEMBL336630 | Sodium; (1S,5R)-7-oxo-2-(piperidin-...)
Show SMILES [O-]S(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)NC1CCNCC1
Show InChI InChI=1S/C11H18N4O5S/c16-10-9-8(15(10)21(18,19)20)3-6-14(9)11(17)13-7-1-4-12-5-2-7/h7-9,12H,1-6H2,(H,13,17)(H,18,19,20)/p-1/t8-,9+/m1/s1
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n/an/an/an/an/a 0.00120n/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Deacylation of 18SH Beta-lactamase of Pseudomonas aeruginosa


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM50067050
PNG
(CHEMBL336630 | Sodium; (1S,5R)-7-oxo-2-(piperidin-...)
Show SMILES [O-]S(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)NC1CCNCC1
Show InChI InChI=1S/C11H18N4O5S/c16-10-9-8(15(10)21(18,19)20)3-6-14(9)11(17)13-7-1-4-12-5-2-7/h7-9,12H,1-6H2,(H,13,17)(H,18,19,20)/p-1/t8-,9+/m1/s1
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n/an/an/an/an/a 0.00120 1.5n/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Deacylation of 18SH Beta-lactamase of Pseudomonas aeruginosa


Citation and Details
More data for this
Ligand-Target Pair