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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Penicillin-binding protein 1A'   
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
Penicillin-binding protein 1A


(Pseudomonas aeruginosa PAO1)
BDBM50012177
PNG
(CHEMBL3265226)
Show SMILES CC(C)(O\N=C(/C(=O)N[C@H]1CON(C1=O)C1(C[C@H](N2C(=O)c3cc(O)c(O)cc3C2=O)C(=O)O1)C(O)=O)c1csc(N)n1)C(O)=O
Show InChI InChI=1S/C25H22N6O14S/c1-24(2,21(39)40)45-29-15(11-7-46-23(26)28-11)16(34)27-10-6-43-31(19(10)37)25(22(41)42)5-12(20(38)44-25)30-17(35)8-3-13(32)14(33)4-9(8)18(30)36/h3-4,7,10,12,32-33H,5-6H2,1-2H3,(H2,26,28)(H,27,34)(H,39,40)(H,41,42)/b29-15-/t10-,12-,25?/m0/s1
PDB

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UniChem

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Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia co...


Citation and Details
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Pseudomonas aeruginosa PAO1)
BDBM50012179
PNG
(CHEMBL3265221)
Show SMILES Nc1nc(cs1)C(=N\OCc1cc(=O)c(O)cn1O)\C(=O)N[C@H]1CON(C1=O)C1(CCC(=O)O1)C(O)=O
Show InChI InChI=1S/C19H18N6O11S/c20-18-22-10(7-37-18)14(23-34-5-8-3-11(26)12(27)4-24(8)33)15(29)21-9-6-35-25(16(9)30)19(17(31)32)2-1-13(28)36-19/h3-4,7,9,27,33H,1-2,5-6H2,(H2,20,22)(H,21,29)(H,31,32)/b23-14-/t9-,19?/m0/s1
PDB

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UniProtKB/SwissProt

DrugBank
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PC cid
PC sid
UniChem

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AffyNet 
Article
PubMed
n/an/a 46n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia co...


Citation and Details
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Pseudomonas aeruginosa PAO1)
BDBM50012181
PNG
(CHEMBL3265225)
Show SMILES CC(C)(O\N=C(/C(=O)N[C@H]1CON(C1=O)C1(C[C@H](NC(=O)c2cc(=O)c(O)cn2O)C(=O)O1)C(O)=O)c1csc(N)n1)C(O)=O
Show InChI InChI=1S/C23H23N7O14S/c1-22(2,19(37)38)44-28-14(10-7-45-21(24)27-10)16(34)26-9-6-42-30(17(9)35)23(20(39)40)4-8(18(36)43-23)25-15(33)11-3-12(31)13(32)5-29(11)41/h3,5,7-9,32,41H,4,6H2,1-2H3,(H2,24,27)(H,25,33)(H,26,34)(H,37,38)(H,39,40)/b28-14-/t8-,9-,23?/m0/s1
PDB

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UniProtKB/SwissProt

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PC sid
UniChem

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Article
PubMed
n/an/a 46n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia co...


Citation and Details
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Pseudomonas aeruginosa PAO1)
BDBM50012180
PNG
(CHEMBL3265224)
Show SMILES CC(C)(O\N=C(/C(=O)N[C@H]1CON(C1=O)C1(C[C@@H](NC(=O)c2cc(=O)c(O)cn2O)C(=O)O1)C(O)=O)c1csc(N)n1)C(O)=O
Show InChI InChI=1S/C23H23N7O14S/c1-22(2,19(37)38)44-28-14(10-7-45-21(24)27-10)16(34)26-9-6-42-30(17(9)35)23(20(39)40)4-8(18(36)43-23)25-15(33)11-3-12(31)13(32)5-29(11)41/h3,5,7-9,32,41H,4,6H2,1-2H3,(H2,24,27)(H,25,33)(H,26,34)(H,37,38)(H,39,40)/b28-14-/t8-,9+,23?/m1/s1
PDB

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UniChem

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Article
PubMed
n/an/a 46n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia co...


Citation and Details
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Pseudomonas aeruginosa PAO1)
BDBM50012178
PNG
(CHEMBL3265220)
Show SMILES CC(C)(O\N=C(/C(=O)N[C@H]1CON(C1=O)C1(CCC(=O)O1)C(O)=O)c1csc(N)n1)C(O)=O
Show InChI InChI=1S/C17H19N5O10S/c1-16(2,13(26)27)32-21-10(8-6-33-15(18)20-8)11(24)19-7-5-30-22(12(7)25)17(14(28)29)4-3-9(23)31-17/h6-7H,3-5H2,1-2H3,(H2,18,20)(H,19,24)(H,26,27)(H,28,29)/b21-10-/t7-,17?/m0/s1
PDB

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PC sid
UniChem

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AffyNet 
Article
PubMed
n/an/a 46n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia co...


Citation and Details
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Pseudomonas aeruginosa PAO1)
BDBM50012182
PNG
(CHEMBL3265223)
Show SMILES CC(C)(O\N=C(/C(=O)N[C@H]1CON(C1=O)C1(C[C@H](NC(=O)OCc2ccccc2)C(=O)O1)C(O)=O)c1csc(N)n1)C(O)=O
Show InChI InChI=1S/C25H26N6O12S/c1-24(2,20(35)36)43-30-16(15-11-44-22(26)28-15)17(32)27-14-10-41-31(18(14)33)25(21(37)38)8-13(19(34)42-25)29-23(39)40-9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H2,26,28)(H,27,32)(H,29,39)(H,35,36)(H,37,38)/b30-16-/t13-,14-,25?/m0/s1
PDB

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UniChem

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Article
PubMed
n/an/a 65n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia co...


Citation and Details
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Pseudomonas aeruginosa PAO1)
BDBM50012183
PNG
(CHEMBL3265222)
Show SMILES CC(C)(O\N=C(/C(=O)N[C@H]1CON(C1=O)C1(C[C@@H](NC(=O)OCc2ccccc2)C(=O)O1)C(O)=O)c1csc(N)n1)C(O)=O
Show InChI InChI=1S/C25H26N6O12S/c1-24(2,20(35)36)43-30-16(15-11-44-22(26)28-15)17(32)27-14-10-41-31(18(14)33)25(21(37)38)8-13(19(34)42-25)29-23(39)40-9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H2,26,28)(H,27,32)(H,29,39)(H,35,36)(H,37,38)/b30-16-/t13-,14+,25?/m1/s1
PDB

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UniProtKB/SwissProt

DrugBank
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PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia co...


Citation and Details
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Pseudomonas aeruginosa PAO1)
BDBM50240480
PNG
((2S,3S)-3-({(2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-...)
Show SMILES C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O
Show InChI InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1
PDB

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AffyNet 
Article
PubMed
n/an/a 3.34E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia co...


Citation and Details
More data for this
Ligand-Target Pair