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Compile Data Set for Download or QSAR

Found 24 hits from Brookhaven National Laboratory   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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12n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue preincubated for 30 mins by FRET assay


Bioorg Med Chem 23: 7264-73 (2015)


Article DOI: 10.1016/j.bmc.2015.10.024
BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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26n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 30 mins and TCEP absent during reaction by FRET assay


Bioorg Med Chem 23: 7264-73 (2015)


Article DOI: 10.1016/j.bmc.2015.10.024
BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50177228
PNG
(7-methyl-2-exo-(3'-iodo-5'-pyridinyl)-7-azabicyclo...)
Show SMILES CN1C2CCC1C(C2)c1cncc(I)c1
Show InChI InChI=1S/C12H15IN2/c1-15-10-2-3-12(15)11(5-10)8-4-9(13)7-14-6-8/h4,6-7,10-12H,2-3,5H2,1H3
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29n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha-4-beta-2 ACHR


Bioorg Med Chem Lett 16: 1049-53 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.075
BindingDB Entry DOI: 10.7270/Q2222W0F
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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39n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum truncated-BoNT/A light chain 424 residue preincubated for 30 mins by FRET assay


Bioorg Med Chem 23: 7264-73 (2015)


Article DOI: 10.1016/j.bmc.2015.10.024
BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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46n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 60 mins and TCEP absent during reaction by FRET assay


Bioorg Med Chem 23: 7264-73 (2015)


Article DOI: 10.1016/j.bmc.2015.10.024
BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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157n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 30 mins and TCEP present during reaction by FRET assay


Bioorg Med Chem 23: 7264-73 (2015)


Article DOI: 10.1016/j.bmc.2015.10.024
BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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162n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 60 mins and TCEP present during reaction by FRET assay


Bioorg Med Chem 23: 7264-73 (2015)


Article DOI: 10.1016/j.bmc.2015.10.024
BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50129807
PNG
(CHEMBL3627988)
Show SMILES C[C@H](O)[C@@H]1NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(N)=O
Show InChI InChI=1S/C37H60N14O8S2/c1-19(52)29-36(59)48-25(9-4-5-12-38)34(57)50-28(30(41)53)18-61-60-17-23(40)31(54)44-14-11-22(39)32(55)47-26(10-6-13-45-37(42)43)33(56)49-27(35(58)51-29)16-21-15-20-7-2-3-8-24(20)46-21/h2-3,7-8,15,19,22-23,25-29,46,52H,4-6,9-14,16-18,38-40H2,1H3,(H2,41,53)(H,44,54)(H,47,55)(H,48,59)(H,49,56)(H,50,57)(H,51,58)(H4,42,43,45)/t19-,22-,23-,25-,26-,27-,28-,29-/m0/s1
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468n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue preincubated for 30 mins by FRET assay


Bioorg Med Chem 23: 7264-73 (2015)


Article DOI: 10.1016/j.bmc.2015.10.024
BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189883
PNG
(CHEMBL1999371)
Show SMILES OC(=O)c1ccccc1C(=O)c1ccc-2c(Cc3ccccc-23)c1
Show InChI InChI=1S/C21H14O3/c22-20(18-7-3-4-8-19(18)21(23)24)14-9-10-17-15(12-14)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2,(H,23,24)
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1.29E+3n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of protease activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by Dixon plot analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50296249
PNG
((1R,2S,3S,5S)-methyl 8-(4-fluorobut-2-ynyl)-3-p-to...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2CC#CCF
Show InChI InChI=1S/C20H24FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h5-8,16-19H,9-13H2,1-2H3/t16-,17+,18+,19-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human dopamine transporter


Bioorg Med Chem Lett 19: 4343-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.090
BindingDB Entry DOI: 10.7270/Q27081HZ
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006543
PNG
(3-(2-Iodo-benzoyloxy)-8-methyl-8-aza-bicyclo[3.2.1...)
Show SMILES COC(=O)C1C2CCC(C[C@@H]1OC(=O)c1ccccc1I)N2C
Show InChI InChI=1S/C17H20INO4/c1-19-10-7-8-13(19)15(17(21)22-2)14(9-10)23-16(20)11-5-3-4-6-12(11)18/h3-6,10,13-15H,7-9H2,1-2H3/t10?,13?,14-,15?/m0/s1
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n/an/a 350n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting [3H]-Cocaine binding site to rat striatal membranes.


J Med Chem 35: 2178-83 (1992)


Article DOI: 10.1021/jm00090a005
BindingDB Entry DOI: 10.7270/Q2FT8K00
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189879
PNG
(CHEMBL3827999)
Show SMILES Oc1cc2cc3ccccc3cc2cc1C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H15NO2/c23-20-13-17-11-15-7-5-4-6-14(15)10-16(17)12-19(20)21(24)22-18-8-2-1-3-9-18/h1-13,23H,(H,22,24)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189880
PNG
(CHEMBL3828454)
Show SMILES OC(=O)c1cc(ccc1-c1ccc(cc1C(=O)Nc1ccc-2c(Cc3ccccc-23)c1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C27H17N3O7/c31-26(28-17-5-8-21-16(12-17)11-15-3-1-2-4-20(15)21)24-13-18(29(34)35)6-9-22(24)23-10-7-19(30(36)37)14-25(23)27(32)33/h1-10,12-14H,11H2,(H,28,31)(H,32,33)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189881
PNG
(CHEMBL3827632)
Show SMILES OC(=O)c1cc(Cl)ccc1-c1ccc(Cl)cc1C(=O)Nc1ccc-2c(Cc3cc(Cl)cc(Cl)c-23)c1
Show InChI InChI=1S/C27H15Cl4NO3/c28-15-1-4-20(21-5-2-16(29)11-23(21)27(34)35)22(10-15)26(33)32-18-3-6-19-13(9-18)7-14-8-17(30)12-24(31)25(14)19/h1-6,8-12H,7H2,(H,32,33)(H,34,35)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50322673
PNG
(2'-(9H-fluoren-2-ylcarbamoyl)-4,4'-dichlorobipheny...)
Show SMILES OC(=O)c1cc(Cl)ccc1-c1ccc(Cl)cc1C(=O)Nc1ccc-2c(Cc3ccccc-23)c1
Show InChI InChI=1S/C27H17Cl2NO3/c28-17-5-8-22(23-9-6-18(29)14-25(23)27(32)33)24(13-17)26(31)30-19-7-10-21-16(12-19)11-15-3-1-2-4-20(15)21/h1-10,12-14H,11H2,(H,30,31)(H,32,33)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
beta-Hydroxyacyl-acyl carrier protein dehydratase (YpFabZ)


(Yersinia pestis)
BDBM24777
PNG
(5-hydroxy-1,4-dihydronaphthalene-1,4-dione | 5-hyd...)
Show SMILES Oc1cccc2C(=O)C=CC(=O)c12
Show InChI InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
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n/an/a 5.30E+3n/an/an/an/an/an/a



Brookhaven National Laboratory



Assay Description
The enzymatic activities of FtFabZ and YpFabZ were determined via the reportedspectrophotometric method using the substrate analogue crotonoyl-CoA.7 ...


Biochemistry 55: 1091-9 (2016)


Article DOI: 10.1021/acs.biochem.5b00832
BindingDB Entry DOI: 10.7270/Q2CN72P1
More data for this
Ligand-Target Pair
beta-Hydroxyacyl-acyl carrier protein dehydratase (FtFabZ)


(Francisella tularensis)
BDBM24777
PNG
(5-hydroxy-1,4-dihydronaphthalene-1,4-dione | 5-hyd...)
Show SMILES Oc1cccc2C(=O)C=CC(=O)c12
Show InChI InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
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n/an/a 5.40E+3n/an/an/an/an/an/a



Brookhaven National Laboratory



Assay Description
The enzymatic activities of FtFabZ and YpFabZ were determined via the reportedspectrophotometric method using the substrate analogue crotonoyl-CoA.7 ...


Biochemistry 55: 1091-9 (2016)


Article DOI: 10.1021/acs.biochem.5b00832
BindingDB Entry DOI: 10.7270/Q2CN72P1
More data for this
Ligand-Target Pair
beta-Hydroxyacyl-acyl carrier protein dehydratase (YpFabZ)


(Yersinia pestis)
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 6.10E+3n/an/an/an/an/an/a



Brookhaven National Laboratory



Assay Description
The enzymatic activities of FtFabZ and YpFabZ were determined via the reportedspectrophotometric method using the substrate analogue crotonoyl-CoA.7 ...


Biochemistry 55: 1091-9 (2016)


Article DOI: 10.1021/acs.biochem.5b00832
BindingDB Entry DOI: 10.7270/Q2CN72P1
More data for this
Ligand-Target Pair
beta-Hydroxyacyl-acyl carrier protein dehydratase (FtFabZ)


(Francisella tularensis)
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 7.70E+3n/an/an/an/an/an/a



Brookhaven National Laboratory



Assay Description
The enzymatic activities of FtFabZ and YpFabZ were determined via the reportedspectrophotometric method using the substrate analogue crotonoyl-CoA.7 ...


Biochemistry 55: 1091-9 (2016)


Article DOI: 10.1021/acs.biochem.5b00832
BindingDB Entry DOI: 10.7270/Q2CN72P1
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189882
PNG
(CHEMBL3828595)
Show SMILES Clc1cc2Cc3cc(ccc3-c2c(Cl)c1)-n1c(=O)c2cc(Cl)ccc2c2ccc(Cl)cc2c1=O
Show InChI InChI=1S/C27H13Cl4NO2/c28-15-1-4-20-21-5-2-16(29)11-23(21)27(34)32(26(33)22(20)10-15)18-3-6-19-13(9-18)7-14-8-17(30)12-24(31)25(14)19/h1-6,8-12H,7H2
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n/an/a 9.80E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
beta-Hydroxyacyl-acyl carrier protein dehydratase (YpFabZ)


(Yersinia pestis)
BDBM50056922
PNG
(1,4-Dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-1,...)
Show SMILES COc1cc(C)c2c(Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC2=O)c1C=O
Show InChI InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3
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n/an/a 1.30E+4n/an/an/an/an/an/a



Brookhaven National Laboratory



Assay Description
The enzymatic activities of FtFabZ and YpFabZ were determined via the reportedspectrophotometric method using the substrate analogue crotonoyl-CoA.7 ...


Biochemistry 55: 1091-9 (2016)


Article DOI: 10.1021/acs.biochem.5b00832
BindingDB Entry DOI: 10.7270/Q2CN72P1
More data for this
Ligand-Target Pair
beta-Hydroxyacyl-acyl carrier protein dehydratase (FtFabZ)


(Francisella tularensis)
BDBM50056922
PNG
(1,4-Dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-1,...)
Show SMILES COc1cc(C)c2c(Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC2=O)c1C=O
Show InChI InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3
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n/an/a 2.78E+4n/an/an/an/an/an/a



Brookhaven National Laboratory



Assay Description
The enzymatic activities of FtFabZ and YpFabZ were determined via the reportedspectrophotometric method using the substrate analogue crotonoyl-CoA.7 ...


Biochemistry 55: 1091-9 (2016)


Article DOI: 10.1021/acs.biochem.5b00832
BindingDB Entry DOI: 10.7270/Q2CN72P1
More data for this
Ligand-Target Pair
beta-Hydroxyacyl-acyl carrier protein dehydratase (YpFabZ)


(Yersinia pestis)
BDBM11318
PNG
(1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9...)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
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n/an/a 2.97E+4n/an/an/an/an/an/a



Brookhaven National Laboratory



Assay Description
The enzymatic activities of FtFabZ and YpFabZ were determined via the reportedspectrophotometric method using the substrate analogue crotonoyl-CoA.7 ...


Biochemistry 55: 1091-9 (2016)


Article DOI: 10.1021/acs.biochem.5b00832
BindingDB Entry DOI: 10.7270/Q2CN72P1
More data for this
Ligand-Target Pair
beta-Hydroxyacyl-acyl carrier protein dehydratase (FtFabZ)


(Francisella tularensis)
BDBM11318
PNG
(1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9...)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
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n/an/a 4.31E+4n/an/an/an/an/an/a



Brookhaven National Laboratory



Assay Description
The enzymatic activities of FtFabZ and YpFabZ were determined via the reportedspectrophotometric method using the substrate analogue crotonoyl-CoA.7 ...


Biochemistry 55: 1091-9 (2016)


Article DOI: 10.1021/acs.biochem.5b00832
BindingDB Entry DOI: 10.7270/Q2CN72P1
More data for this
Ligand-Target Pair