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Compile Data Set for Download or QSAR

Found 284 hits with Last Name = 'janda' and Initial = 'kd'   
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
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50429170
PNG
(CHEMBL2336715)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Br)cc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C18H22BrNO2/c19-15-3-1-14(2-4-15)18-8-12-5-13(9-18)7-17(6-12,11-18)10-16(21)20-22/h1-4,12-13,22H,5-11H2,(H,20,21)
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27n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50429171
PNG
(CHEMBL2336714)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Cl)cc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C18H22ClNO2/c19-15-3-1-14(2-4-15)18-8-12-5-13(9-18)7-17(6-12,11-18)10-16(21)20-22/h1-4,12-13,22H,5-11H2,(H,20,21)
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27n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022832
PNG
(RAFOXANIDE | Rafoxanide)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)
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130n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 ...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50429172
PNG
(CHEMBL2336713)
Show SMILES COc1ccc(cc1)C12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:15:14:11:22.9.8,5:8:11:20.14.13,THB:9:10:13:22.8.21,9:8:11.10.20:13,21:8:11:20.14.13,21:14:11:22.9.8|
Show InChI InChI=1S/C19H25NO3/c1-23-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,12-19)11-17(21)20-22/h2-5,13-14,22H,6-12H2,1H3,(H,20,21)
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130n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50429169
PNG
(CHEMBL2336719)
Show SMILES OCC[C@H](CC(=O)NO)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C11H13Cl2NO3/c12-8-1-2-9(10(13)6-8)7(3-4-15)5-11(16)14-17/h1-2,6-7,15,17H,3-5H2,(H,14,16)/t7-/m1/s1
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160n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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300n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/MS ...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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300n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50048521
PNG
(CHEMBL3309329)
Show SMILES ONCC12CC3CC(CC(C3)C1)C2 |TLB:2:3:6:10.8.9,THB:8:7:4:10.9.11,8:9:6.7.12:4,11:9:6:12.3.4,11:3:6:10.8.9|
Show InChI InChI=1S/C11H19NO/c13-12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,12-13H,1-7H2
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460n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum neurotoxin serotype A light chain


Bioorg Med Chem 22: 3971-81 (2014)


Article DOI: 10.1016/j.bmc.2014.06.004
BindingDB Entry DOI: 10.7270/Q20P11P8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50429174
PNG
(1-Adamantyl N-Hydroxyacetamide | CHEMBL2336721)
Show SMILES ONC(=O)CC12CC3CC(CC(C3)C1)C2 |TLB:4:5:8:12.10.11,THB:10:9:6:12.11.13,10:11:8.9.14:6,13:11:8:14.5.6,13:5:8:12.10.11|
Show InChI InChI=1S/C12H19NO2/c14-11(13-15)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7H2,(H,13,14)
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460n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chitinase


(Onchocerca volvulus)
BDBM50063753
PNG
(CHEMBL12131 | Closantel | N-(5-chloro-4-((4-chloro...)
Show SMILES Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
Show InChI InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)
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468n/an/an/an/an/an/an/an/a



The Skaggs Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as a profluorescent substrate after 10 m...


J Med Chem 54: 3963-72 (2011)


Article DOI: 10.1021/jm200364n
BindingDB Entry DOI: 10.7270/Q21V5FB9
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50063753
PNG
(CHEMBL12131 | Closantel | N-(5-chloro-4-((4-chloro...)
Show SMILES Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
Show InChI InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)
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470n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 ...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50429173
PNG
(CHEMBL2336709)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccccc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C18H23NO2/c20-16(19-21)11-17-7-13-6-14(8-17)10-18(9-13,12-17)15-4-2-1-3-5-15/h1-5,13-14,21H,6-12H2,(H,19,20)
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750n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50429168
PNG
(CHEMBL2336720)
Show SMILES NCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)n1Cc1ccccc1
Show InChI InChI=1S/C37H46N4O4/c38-25-13-2-1-3-14-26-39-36(43)34-27-30(21-22-35(42)40-45)33(41(34)28-29-15-7-4-8-16-29)23-24-37(44,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-20,27,44-45H,1-3,13-14,21-26,28,38H2,(H,39,43)(H,40,42)
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760n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50340404
PNG
(28-Hemisuccinylbetulin | CHEMBL1761333)
Show SMILES CC(=C)[C@@H]1CC[C@]2(COC(=O)CCC(O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 |r|
Show InChI InChI=1S/C34H54O5/c1-21(2)22-12-17-34(20-39-28(38)11-10-27(36)37)19-18-32(6)23(29(22)34)8-9-25-31(5)15-14-26(35)30(3,4)24(31)13-16-33(25,32)7/h22-26,29,35H,1,8-20H2,2-7H3,(H,36,37)/t22-,23+,24-,25+,26-,29+,31-,32+,33+,34+/m0/s1
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800n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium BoNT/A protease light chain


Bioorg Med Chem Lett 21: 2229-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.115
BindingDB Entry DOI: 10.7270/Q2KS6RWV
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50445596
PNG
(CHEMBL3103447)
Show SMILES COc1cc(F)ccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H17Cl2FN2O4/c1-27-16-9-12(21)3-5-15(16)22-17(24)6-10(7-18(25)23-26)13-4-2-11(19)8-14(13)20/h2-5,8-10,26H,6-7H2,1H3,(H,22,24)(H,23,25)
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1.00E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by LC-MS analysis


Bioorg Med Chem 22: 1208-17 (2014)


Article DOI: 10.1016/j.bmc.2013.11.053
BindingDB Entry DOI: 10.7270/Q2W66N71
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50076267
PNG
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359284
PNG
(CHEMBL1928379)
Show SMILES CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C15H15N3O4/c1-10(19)22-12-4-2-11(3-5-12)9-21-15(20)18-14-6-7-17-8-13(14)16/h2-8H,9,16H2,1H3,(H,17,18,20)
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1.60E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50076267
PNG
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50445595
PNG
(CHEMBL3103453)
Show SMILES ONC(=O)CC(CCOCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H20Cl2FNO3/c20-15-3-6-17(18(21)12-15)14(11-19(24)23-25)8-10-26-9-7-13-1-4-16(22)5-2-13/h1-6,12,14,25H,7-11H2,(H,23,24)
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2.10E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by LC-MS analysis


Bioorg Med Chem 22: 1208-17 (2014)


Article DOI: 10.1016/j.bmc.2013.11.053
BindingDB Entry DOI: 10.7270/Q2W66N71
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359293
PNG
(CHEMBL1928397)
Show SMILES CC(C)OC(=O)CCC(=O)Nc1ccncc1N
Show InChI InChI=1S/C12H17N3O3/c1-8(2)18-12(17)4-3-11(16)15-10-5-6-14-7-9(10)13/h5-8H,3-4,13H2,1-2H3,(H,14,15,16)
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3.20E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359287
PNG
(CHEMBL1928382)
Show SMILES CC(C)C(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C17H19N3O4/c1-11(2)16(21)24-13-5-3-12(4-6-13)10-23-17(22)20-15-7-8-19-9-14(15)18/h3-9,11H,10,18H2,1-2H3,(H,19,20,22)
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3.90E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50076267
PNG
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
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3.90E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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5.60E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359285
PNG
(CHEMBL1928380)
Show SMILES CCC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C16H17N3O4/c1-2-15(20)23-12-5-3-11(4-6-12)10-22-16(21)19-14-7-8-18-9-13(14)17/h3-9H,2,10,17H2,1H3,(H,18,19,21)
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5.70E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM43865
PNG
(6-formyl-4,7-dihydroxy-9-keto-5H-phenazine-1-carbo...)
Show SMILES COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12
Show InChI InChI=1S/C15H10N2O6/c1-23-15(22)6-2-3-8(19)13-11(6)16-14-10(21)4-9(20)7(5-18)12(14)17-13/h2-5,19-21H,1H3
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6.70E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50076267
PNG
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
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6.70E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/MS ...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM43865
PNG
(6-formyl-4,7-dihydroxy-9-keto-5H-phenazine-1-carbo...)
Show SMILES COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12
Show InChI InChI=1S/C15H10N2O6/c1-23-15(22)6-2-3-8(19)13-11(6)16-14-10(21)4-9(20)7(5-18)12(14)17-13/h2-5,19-21H,1H3
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6.70E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/MS ...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM43865
PNG
(6-formyl-4,7-dihydroxy-9-keto-5H-phenazine-1-carbo...)
Show SMILES COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12
Show InChI InChI=1S/C15H10N2O6/c1-23-15(22)6-2-3-8(19)13-11(6)16-14-10(21)4-9(20)7(5-18)12(14)17-13/h2-5,19-21H,1H3
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6.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Clostridium botulinum neurotoxin serotype A light chain using 66-mer peptide by LC/MS assay


ACS Med Chem Lett 1: 268-272 (2010)


Article DOI: 10.1021/ml100074s
BindingDB Entry DOI: 10.7270/Q24X58XG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359289
PNG
(CHEMBL1928384)
Show SMILES Nc1cnccc1NC(=O)OCc1ccc(OC(=O)C2CCCC2)cc1
Show InChI InChI=1S/C19H21N3O4/c20-16-11-21-10-9-17(16)22-19(24)25-12-13-5-7-15(8-6-13)26-18(23)14-3-1-2-4-14/h5-11,14H,1-4,12,20H2,(H,21,22,24)
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6.80E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50048539
PNG
(CHEMBL3309328)
Show SMILES CS(=O)(=O)SCCCN
Show InChI InChI=1S/C4H11NO2S2/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3
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7.70E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum neurotoxin serotype A light chain


Bioorg Med Chem 22: 3971-81 (2014)


Article DOI: 10.1016/j.bmc.2014.06.004
BindingDB Entry DOI: 10.7270/Q20P11P8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359284
PNG
(CHEMBL1928379)
Show SMILES CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C15H15N3O4/c1-10(19)22-12-4-2-11(3-5-12)9-21-15(20)18-14-6-7-17-8-13(14)16/h2-8H,9,16H2,1H3,(H,17,18,20)
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1.09E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359286
PNG
(CHEMBL1928381)
Show SMILES CCCC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C17H19N3O4/c1-2-3-16(21)24-13-6-4-12(5-7-13)11-23-17(22)20-15-8-9-19-10-14(15)18/h4-10H,2-3,11,18H2,1H3,(H,19,20,22)
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1.21E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50340405
PNG
(Betulinyl 28-carboxymethoxycarvacrolate | CHEMBL10...)
Show SMILES CC(C)c1ccc(C)c(OCC(=O)OC[C@]23CC[C@H]([C@@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)=C)c1 |r|
Show InChI InChI=1S/C42H64O4/c1-26(2)29-12-11-28(5)32(23-29)45-24-36(44)46-25-42-20-15-30(27(3)4)37(42)31-13-14-34-39(8)18-17-35(43)38(6,7)33(39)16-19-41(34,10)40(31,9)21-22-42/h11-12,23,26,30-31,33-35,37,43H,3,13-22,24-25H2,1-2,4-10H3/t30-,31+,33-,34+,35-,37+,39-,40+,41+,42+/m0/s1
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1.33E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium BoNT/A protease light chain


Bioorg Med Chem Lett 21: 2229-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.115
BindingDB Entry DOI: 10.7270/Q2KS6RWV
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM23208
PNG
((1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-1,...)
Show SMILES [H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O)C(C)=C
Show InChI InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
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1.43E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium BoNT/A protease light chain


Bioorg Med Chem Lett 21: 2229-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.115
BindingDB Entry DOI: 10.7270/Q2KS6RWV
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359286
PNG
(CHEMBL1928381)
Show SMILES CCCC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C17H19N3O4/c1-2-3-16(21)24-13-6-4-12(5-7-13)11-23-17(22)20-15-8-9-19-10-14(15)18/h4-10H,2-3,11,18H2,1H3,(H,19,20,22)
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1.44E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM43865
PNG
(6-formyl-4,7-dihydroxy-9-keto-5H-phenazine-1-carbo...)
Show SMILES COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12
Show InChI InChI=1S/C15H10N2O6/c1-23-15(22)6-2-3-8(19)13-11(6)16-14-10(21)4-9(20)7(5-18)12(14)17-13/h2-5,19-21H,1H3
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2.50E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359285
PNG
(CHEMBL1928380)
Show SMILES CCC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C16H17N3O4/c1-2-15(20)23-12-5-3-11(4-6-12)10-22-16(21)19-14-7-8-18-9-13(14)17/h3-9H,2,10,17H2,1H3,(H,18,19,21)
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2.50E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359294
PNG
(CHEMBL1928387)
Show SMILES Nc1cnccc1NC(=O)OCc1ccc(OC(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C21H19N3O4/c22-18-13-23-11-10-19(18)24-21(26)27-14-16-6-8-17(9-7-16)28-20(25)12-15-4-2-1-3-5-15/h1-11,13H,12,14,22H2,(H,23,24,26)
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3.07E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359292
PNG
(CHEMBL1928393)
Show SMILES CC(=O)Nc1ccncc1N
Show InChI InChI=1S/C7H9N3O/c1-5(11)10-7-2-3-9-4-6(7)8/h2-4H,8H2,1H3,(H,9,10,11)
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3.25E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359289
PNG
(CHEMBL1928384)
Show SMILES Nc1cnccc1NC(=O)OCc1ccc(OC(=O)C2CCCC2)cc1
Show InChI InChI=1S/C19H21N3O4/c20-16-11-21-10-9-17(16)22-19(24)25-12-13-5-7-15(8-6-13)26-18(23)14-3-1-2-4-14/h5-11,14H,1-4,12,20H2,(H,21,22,24)
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3.72E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359288
PNG
(CHEMBL1928383)
Show SMILES CC(C)CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C18H21N3O4/c1-12(2)9-17(22)25-14-5-3-13(4-6-14)11-24-18(23)21-16-7-8-20-10-15(16)19/h3-8,10,12H,9,11,19H2,1-2H3,(H,20,21,23)
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3.84E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359287
PNG
(CHEMBL1928382)
Show SMILES CC(C)C(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C17H19N3O4/c1-11(2)16(21)24-13-5-3-12(4-6-13)10-23-17(22)20-15-7-8-19-9-14(15)18/h3-9,11H,10,18H2,1-2H3,(H,19,20,22)
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4.20E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50279830
PNG
(((S)-2-Carbamoyl-pyrrolidin-1-yl)-[2-phenyl-1-(2,2...)
Show SMILES COP(=O)(C(Cc1ccccc1)NC(=O)C(F)(F)F)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C16H21F3N3O4P/c1-26-27(25,22-9-5-8-12(22)14(20)23)13(21-15(24)16(17,18)19)10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10H2,1H3,(H2,20,23)(H,21,24)/t12-,13?,27?/m0/s1
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4.40E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 1: 653-658 (1991)


Article DOI: 10.1016/S0960-894X(01)81171-9
BindingDB Entry DOI: 10.7270/Q2BP038F
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50279831
PNG
(N-[(1S)-2-amino-1-benzyl-2-oxoethyl]-P-{2-phenyl-1...)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NP([O-])(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F
Show InChI InChI=1S/C19H21F3N3O4P/c20-19(21,22)18(27)24-16(12-14-9-5-2-6-10-14)30(28,29)25-15(17(23)26)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H2,23,26)(H,24,27)(H2,25,28,29)/p-1/t15-,16?/m0/s1
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4.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against HIV-1 protease


Bioorg Med Chem Lett 1: 653-658 (1991)


Article DOI: 10.1016/S0960-894X(01)81171-9
BindingDB Entry DOI: 10.7270/Q2BP038F
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50279829
PNG
(((S)-2-Carbamoyl-pyrrolidin-1-yl)-[2-phenyl-1-(2,2...)
Show SMILES NC(=O)[C@@H]1CCCN1P([O-])(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F
Show InChI InChI=1S/C15H19F3N3O4P/c16-15(17,18)14(23)20-12(9-10-5-2-1-3-6-10)26(24,25)21-8-4-7-11(21)13(19)22/h1-3,5-6,11-12H,4,7-9H2,(H2,19,22)(H,20,23)(H,24,25)/p-1/t11-,12?/m0/s1
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5.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 1: 653-658 (1991)


Article DOI: 10.1016/S0960-894X(01)81171-9
BindingDB Entry DOI: 10.7270/Q2BP038F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359288
PNG
(CHEMBL1928383)
Show SMILES CC(C)CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C18H21N3O4/c1-12(2)9-17(22)25-14-5-3-13(4-6-14)11-24-18(23)21-16-7-8-20-10-15(16)19/h3-8,10,12H,9,11,19H2,1-2H3,(H,20,21,23)
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5.54E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359293
PNG
(CHEMBL1928397)
Show SMILES CC(C)OC(=O)CCC(=O)Nc1ccncc1N
Show InChI InChI=1S/C12H17N3O3/c1-8(2)18-12(17)4-3-11(16)15-10-5-6-14-7-9(10)13/h5-8H,3-4,13H2,1-2H3,(H,14,15,16)
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6.20E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50279828
PNG
(CHEMBL160889 | methyl N-(2-phenyl-ethyl-carboxamid...)
Show SMILES COP(=O)(N[C@@H](Cc1ccccc1)C(N)=O)C(Cc1ccccc1)NC(=O)C(F)(F)F
Show InChI InChI=1S/C20H23F3N3O4P/c1-30-31(29,26-16(18(24)27)12-14-8-4-2-5-9-14)17(25-19(28)20(21,22)23)13-15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3,(H2,24,27)(H,25,28)(H,26,29)/t16-,17?,31?/m0/s1
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8.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against HIV-1 protease


Bioorg Med Chem Lett 1: 653-658 (1991)


Article DOI: 10.1016/S0960-894X(01)81171-9
BindingDB Entry DOI: 10.7270/Q2BP038F
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359292
PNG
(CHEMBL1928393)
Show SMILES CC(=O)Nc1ccncc1N
Show InChI InChI=1S/C7H9N3O/c1-5(11)10-7-2-3-9-4-6(7)8/h2-4H,8H2,1H3,(H,9,10,11)
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1.73E+5n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359291
PNG
(CHEMBL1928391)
Show SMILES COC(=O)Nc1ccncc1NC(=O)OC
Show InChI InChI=1S/C9H11N3O4/c1-15-8(13)11-6-3-4-10-5-7(6)12-9(14)16-2/h3-5H,1-2H3,(H,12,14)(H,10,11,13)
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>5.00E+5n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
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