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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'UDP-N-acetylglucosamine acryltransferase (LpxA)' AND taxid = 83333   
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
UDP-N-acetylglucosamine acryltransferase (LpxA)


(Escherichia coli (Enterobacteria))
BDBM228806
PNG
(FITC-(βa)TNLYMLPKWDIP-CONH2 | FITC-RJPXD33)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CCNC(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)[C@@H](C)O)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C95H124N18O23S2/c1-9-50(6)80(93(133)112-35-14-19-72(112)82(98)122)111-89(129)70(46-78(120)121)107-87(127)68(41-53-47-100-63-17-11-10-16-58(53)63)106-83(123)64(18-12-13-33-96)103-90(130)73-20-15-36-113(73)92(132)71(39-49(4)5)109-84(124)65(32-37-138-8)102-86(126)67(40-52-21-24-55(115)25-22-52)105-85(125)66(38-48(2)3)104-88(128)69(45-76(97)118)108-91(131)81(51(7)114)110-77(119)31-34-99-95(137)101-54-23-28-59(62(42-54)94(134)135)79-60-29-26-56(116)43-74(60)136-75-44-57(117)27-30-61(75)79/h10-11,16-17,21-30,42-44,47-51,64-73,80-81,100,114-116H,9,12-15,18-20,31-41,45-46,96H2,1-8H3,(H2,97,118)(H2,98,122)(H,102,126)(H,103,130)(H,104,128)(H,105,125)(H,106,123)(H,107,127)(H,108,131)(H,109,124)(H,110,119)(H,111,129)(H,120,121)(H,134,135)(H2,99,101,137)/t50-,51+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,80-,81-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.70E+4n/an/an/an/an/a



University of Michigan



Assay Description
The fluorescence polarization assay was performed as previously described [Jenkins et al., ACS Chem. Biol., 7:1170-1177]. In 384-well black Costar pl...


J Biol Chem 289: 15527-35 (2014)


Article DOI: 10.1074/jbc.M114.564278
BindingDB Entry DOI: 10.7270/Q2RV0MJP
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine acryltransferase (LpxA)


(Escherichia coli (Enterobacteria))
BDBM228807
PNG
(FITC-(βa)TN(L-photoleucine)YMLPKWDIP-CONH2 | ...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC1(C)N=N1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CCNC(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)[C@@H](C)O)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C94H120N20O23S2/c1-8-48(4)78(91(134)113-34-13-18-70(113)80(97)123)110-86(129)67(44-76(121)122)105-84(127)65(39-51-46-99-61-16-10-9-15-56(51)61)104-81(124)62(17-11-12-32-95)102-88(131)71-19-14-35-114(71)90(133)68(37-47(2)3)107-82(125)63(31-36-139-7)101-83(126)64(38-50-20-23-53(116)24-21-50)103-87(130)69(45-94(6)111-112-94)108-85(128)66(43-74(96)119)106-89(132)79(49(5)115)109-75(120)30-33-98-93(138)100-52-22-27-57(60(40-52)92(135)136)77-58-28-25-54(117)41-72(58)137-73-42-55(118)26-29-59(73)77/h9-10,15-16,20-29,40-42,46-49,62-71,78-79,99,115-117H,8,11-14,17-19,30-39,43-45,95H2,1-7H3,(H2,96,119)(H2,97,123)(H,101,126)(H,102,131)(H,103,130)(H,104,124)(H,105,127)(H,106,132)(H,107,125)(H,108,128)(H,109,120)(H,110,129)(H,121,122)(H,135,136)(H2,98,100,138)/t48-,49+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 5.00E+4n/an/an/an/an/a



University of Michigan



Assay Description
The fluorescence polarization assay was performed as previously described [Jenkins et al., ACS Chem. Biol., 7:1170-1177]. In 384-well black Costar pl...


J Biol Chem 289: 15527-35 (2014)


Article DOI: 10.1074/jbc.M114.564278
BindingDB Entry DOI: 10.7270/Q2RV0MJP
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine acryltransferase (LpxA)


(Escherichia coli (Enterobacteria))
BDBM228808
PNG
(FITC-(βa)TNLYM(L-photoleucine)PKWDIP-CONH2 | ...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1(C)N=N1)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CCNC(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)[C@@H](C)O)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C94H119N19O24S2/c1-8-48(4)78(90(132)113-35-14-19-71(113)92(135)136)109-86(128)68(44-76(120)121)105-84(126)66(39-51-46-98-61-16-10-9-15-56(51)61)104-80(122)62(17-11-12-32-95)101-87(129)70-18-13-34-112(70)89(131)69(45-94(6)110-111-94)107-81(123)63(31-36-139-7)100-83(125)65(38-50-20-23-53(115)24-21-50)103-82(124)64(37-47(2)3)102-85(127)67(43-74(96)118)106-88(130)79(49(5)114)108-75(119)30-33-97-93(138)99-52-22-27-57(60(40-52)91(133)134)77-58-28-25-54(116)41-72(58)137-73-42-55(117)26-29-59(73)77/h9-10,15-16,20-29,40-42,46-49,62-71,78-79,98,114-116H,8,11-14,17-19,30-39,43-45,95H2,1-7H3,(H2,96,118)(H,100,125)(H,101,129)(H,102,127)(H,103,124)(H,104,122)(H,105,126)(H,106,130)(H,107,123)(H,108,119)(H,109,128)(H,120,121)(H,133,134)(H,135,136)(H2,97,99,138)/t48-,49+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 3.20E+4n/an/an/an/an/a



University of Michigan



Assay Description
The fluorescence polarization assay was performed as previously described [Jenkins et al., ACS Chem. Biol., 7:1170-1177]. In 384-well black Costar pl...


J Biol Chem 289: 15527-35 (2014)


Article DOI: 10.1074/jbc.M114.564278
BindingDB Entry DOI: 10.7270/Q2RV0MJP
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine acryltransferase (LpxA)


(Escherichia coli (Enterobacteria))
BDBM228813
PNG
(RJPXD33Δ6-COOH | TNLYML-COOH)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C34H55N7O10S/c1-17(2)13-23(38-32(48)25(16-27(35)44)40-33(49)28(36)19(5)42)30(46)39-24(15-20-7-9-21(43)10-8-20)31(47)37-22(11-12-52-6)29(45)41-26(34(50)51)14-18(3)4/h7-10,17-19,22-26,28,42-43H,11-16,36H2,1-6H3,(H2,35,44)(H,37,47)(H,38,48)(H,39,46)(H,40,49)(H,41,45)(H,50,51)/t19-,22+,23+,24+,25+,26+,28+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.10E+3n/an/an/an/an/a



University of Michigan



Assay Description
The fluorescence polarization assay was performed as previously described [Jenkins et al., ACS Chem. Biol., 7:1170-1177]. In 384-well black Costar pl...


J Biol Chem 289: 15527-35 (2014)


Article DOI: 10.1074/jbc.M114.564278
BindingDB Entry DOI: 10.7270/Q2RV0MJP
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine acryltransferase (LpxA)


(Escherichia coli (Enterobacteria))
BDBM228810
PNG
(FITC-(βa)TNLYML-CONH2 | FITC-RJPXD33Δ6)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CCNC(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C58H72N10O15S2/c1-28(2)21-41(51(60)75)64-52(76)40(18-20-85-6)63-54(78)43(23-31-7-10-33(70)11-8-31)66-53(77)42(22-29(3)4)65-55(79)44(27-47(59)73)67-56(80)50(30(5)69)68-48(74)17-19-61-58(84)62-32-9-14-36(39(24-32)57(81)82)49-37-15-12-34(71)25-45(37)83-46-26-35(72)13-16-38(46)49/h7-16,24-26,28-30,40-44,50,69-71H,17-23,27H2,1-6H3,(H2,59,73)(H2,60,75)(H,63,78)(H,64,76)(H,65,79)(H,66,77)(H,67,80)(H,68,74)(H,81,82)(H2,61,62,84)/t30-,40+,41+,42+,43+,44+,50+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.20E+4n/an/an/an/an/a



University of Michigan



Assay Description
The fluorescence polarization assay was performed as previously described [Jenkins et al., ACS Chem. Biol., 7:1170-1177]. In 384-well black Costar pl...


J Biol Chem 289: 15527-35 (2014)


Article DOI: 10.1074/jbc.M114.564278
BindingDB Entry DOI: 10.7270/Q2RV0MJP
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine acryltransferase (LpxA)


(Escherichia coli (Enterobacteria))
BDBM228811
PNG
(FITC-(βa)TNLYML-COOH | FITC-RJPXD33Δ6-CO...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CCNC(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C58H71N9O16S2/c1-28(2)21-41(52(75)64-42(23-31-7-10-33(69)11-8-31)53(76)62-40(18-20-85-6)51(74)66-44(57(81)82)22-29(3)4)63-54(77)43(27-47(59)72)65-55(78)50(30(5)68)67-48(73)17-19-60-58(84)61-32-9-14-36(39(24-32)56(79)80)49-37-15-12-34(70)25-45(37)83-46-26-35(71)13-16-38(46)49/h7-16,24-26,28-30,40-44,50,68-70H,17-23,27H2,1-6H3,(H2,59,72)(H,62,76)(H,63,77)(H,64,75)(H,65,78)(H,66,74)(H,67,73)(H,79,80)(H,81,82)(H2,60,61,84)/t30-,40+,41+,42+,43+,44+,50+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 4.40E+3n/an/an/an/an/a



University of Michigan



Assay Description
The fluorescence polarization assay was performed as previously described [Jenkins et al., ACS Chem. Biol., 7:1170-1177]. In 384-well black Costar pl...


J Biol Chem 289: 15527-35 (2014)


Article DOI: 10.1074/jbc.M114.564278
BindingDB Entry DOI: 10.7270/Q2RV0MJP
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine acryltransferase (LpxA)


(Escherichia coli (Enterobacteria))
BDBM228812
PNG
(RJPXD33Δ6 | TNLYML-CONH2)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C34H56N8O9S/c1-17(2)13-23(29(37)46)39-30(47)22(11-12-52-6)38-32(49)25(15-20-7-9-21(44)10-8-20)41-31(48)24(14-18(3)4)40-33(50)26(16-27(35)45)42-34(51)28(36)19(5)43/h7-10,17-19,22-26,28,43-44H,11-16,36H2,1-6H3,(H2,35,45)(H2,37,46)(H,38,49)(H,39,47)(H,40,50)(H,41,48)(H,42,51)/t19-,22+,23+,24+,25+,26+,28+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.30E+4n/an/an/an/an/a



University of Michigan



Assay Description
The fluorescence polarization assay was performed as previously described [Jenkins et al., ACS Chem. Biol., 7:1170-1177]. In 384-well black Costar pl...


J Biol Chem 289: 15527-35 (2014)


Article DOI: 10.1074/jbc.M114.564278
BindingDB Entry DOI: 10.7270/Q2RV0MJP
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine acryltransferase (LpxA)


(Escherichia coli (Enterobacteria))
BDBM228809
PNG
(FITC-(βa)TNLYMLPKWD(L-photoleucine)P-CONH2 | ...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CCNC(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1(C)N=N1)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C94H120N20O23S2/c1-47(2)36-64(103-86(129)67(43-75(96)119)107-89(132)79(49(5)115)110-76(120)29-32-98-93(138)100-52-21-26-57(60(40-52)92(135)136)78-58-27-24-54(117)41-73(58)137-74-42-55(118)25-28-59(74)78)83(126)104-65(38-50-19-22-53(116)23-20-50)84(127)101-63(30-35-139-7)82(125)108-69(37-48(3)4)90(133)114-34-13-18-72(114)88(131)102-62(16-10-11-31-95)81(124)105-66(39-51-46-99-61-15-9-8-14-56(51)61)85(128)106-68(44-77(121)122)87(130)109-70(45-94(6)111-112-94)91(134)113-33-12-17-71(113)80(97)123/h8-9,14-15,19-28,40-42,46-49,62-72,79,99,115-117H,10-13,16-18,29-39,43-45,95H2,1-7H3,(H2,96,119)(H2,97,123)(H,101,127)(H,102,131)(H,103,129)(H,104,126)(H,105,124)(H,106,128)(H,107,132)(H,108,125)(H,109,130)(H,110,120)(H,121,122)(H,135,136)(H2,98,100,138)/t49-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,79+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.20E+4n/an/an/an/an/a



University of Michigan



Assay Description
The fluorescence polarization assay was performed as previously described [Jenkins et al., ACS Chem. Biol., 7:1170-1177]. In 384-well black Costar pl...


J Biol Chem 289: 15527-35 (2014)


Article DOI: 10.1074/jbc.M114.564278
BindingDB Entry DOI: 10.7270/Q2RV0MJP
More data for this
Ligand-Target Pair