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PubMed code 26575343

Compile data set for download or QSAR
Found 4 hits of 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
Accessory gene regulator protein A


(Staphylococcus aureus)		BDBM50499936
PNG
(CHEMBL3742171)
Show SMILES CC(C)[C@@H]1NC(=O)C[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NC1=O)C(C)C)C(C)C)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C29H42N4O6/c1-16(2)23-27(36)30-19(7)26(35)32-24(17(3)4)28(37)33-25(18(5)6)29(38)39-21(15-22(34)31-23)14-13-20-11-9-8-10-12-20/h8-14,16-19,21,23-25H,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,35)(H,33,37)/b14-13+/t19-,21+,23+,24+,25+/m1/s1
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
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n/an/a 300n/an/an/an/an/an/a



Toyama Prefectural University

Curated by ChEMBL


Assay Description
Inhibition of agr-mediated quorum sensing in Staphylococcus aureus after 5 hrs by luminescence analysis

J Nat Prod 78: 2827-31 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00540
BindingDB Entry DOI: 10.7270/Q20868BF
More data for this
Ligand-Target Pair
Accessory gene regulator protein A


(Staphylococcus aureus)		BDBM50499937
PNG
(CHEBI:67522 | Turnagainolide A)
Show SMILES [H][C@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C[C@@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\c1ccccc1)C(C)C)[C@@H](C)CC |r|
Show InChI InChI=1S/C30H44N4O6/c1-8-19(6)26-29(38)33-25(18(4)5)30(39)40-22(15-14-21-12-10-9-11-13-21)16-23(35)32-24(17(2)3)28(37)31-20(7)27(36)34-26/h9-15,17-20,22,24-26H,8,16H2,1-7H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36)/b15-14+/t19-,20+,22-,24-,25-,26-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 800n/an/an/an/an/an/a



Toyama Prefectural University

Curated by ChEMBL


Assay Description
Inhibition of agr-mediated quorum sensing in Staphylococcus aureus after 5 hrs by luminescence analysis

J Nat Prod 78: 2827-31 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00540
BindingDB Entry DOI: 10.7270/Q20868BF
More data for this
Ligand-Target Pair
Accessory gene regulator protein A


(Staphylococcus aureus)		BDBM50499939
PNG
(CHEMBL3740058)
Show SMILES [H][C@]1(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)\C(=C/c2ccc(O)cc2)N(C)C(=O)[C@@H](NC(=O)\C=C\c2ccccc2\C=C/CCC)[C@@H](C)OC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O)[C@H](C)O |r|
Show InChI InChI=1S/C54H68N8O13/c1-7-8-10-17-36-18-13-14-19-37(36)22-25-45(67)60-47-33(5)75-54(74)42(30-63)59-49(69)41(29-44(55)66)58-52(72)46(32(4)64)61-50(70)40(27-34-15-11-9-12-16-34)56-48(68)39(26-31(2)3)57-51(71)43(62(6)53(47)73)28-35-20-23-38(65)24-21-35/h9-25,28,31-33,39-42,46-47,63-65H,7-8,26-27,29-30H2,1-6H3,(H2,55,66)(H,56,68)(H,57,71)(H,58,72)(H,59,69)(H,60,67)(H,61,70)/b17-10-,25-22+,43-28+/t32-,33+,39-,40+,41-,42-,46-,47-/m0/s1
PDB
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UniProtKB/SwissProt

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UniChem
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PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Toyama Prefectural University

Curated by ChEMBL


Assay Description
Inhibition of agr-mediated quorum sensing in Staphylococcus aureus after 5 hrs by luminescence analysis

J Nat Prod 78: 2827-31 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00540
BindingDB Entry DOI: 10.7270/Q20868BF
More data for this
Ligand-Target Pair
Accessory gene regulator protein A


(Staphylococcus aureus)		BDBM50499938
PNG
(CHEMBL3741390)
Show SMILES [H][C@@]12CCCN1C(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(C)C2=O |r|
Show InChI InChI=1S/C34H37N5O5/c1-22-30(40)37-27(20-23-12-5-3-6-13-23)31(41)36-26-17-10-9-16-25(26)33(43)39-19-11-18-28(39)34(44)38(2)29(32(42)35-22)21-24-14-7-4-8-15-24/h3-10,12-17,22,27-29H,11,18-21H2,1-2H3,(H,35,42)(H,36,41)(H,37,40)/t22-,27+,28+,29-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.40E+3n/an/an/an/an/an/a



Toyama Prefectural University

Curated by ChEMBL


Assay Description
Inhibition of agr-mediated quorum sensing in Staphylococcus aureus after 5 hrs by luminescence analysis

J Nat Prod 78: 2827-31 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00540
BindingDB Entry DOI: 10.7270/Q20868BF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%