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Compile Data Set for Download or QSAR

Found 1516 hits with Last Name = 'cohen' and Initial = 's'   
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
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50370403
PNG
(CHEMBL177829)
Show SMILES O=C1NC(C(=O)N1CCCCCN1CCC(CC1)c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H35N3O2/c35-29-31(27-15-7-2-8-16-27,28-17-9-3-10-18-28)32-30(36)34(29)22-12-4-11-21-33-23-19-26(20-24-33)25-13-5-1-6-14-25/h1-3,5-10,13-18,26H,4,11-12,19-24H2,(H,32,36)
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 0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to Sigma opioid receptor type 1 in guinea pig brain homogenate with 0.5 nM of [3H](+)-PENT as radioligand

J Med Chem 24: 496-9 (1981)


BindingDB Entry DOI: 10.7270/Q2K64JTV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50370403
PNG
(CHEMBL177829)
Show SMILES O=C1NC(C(=O)N1CCCCCN1CCC(CC1)c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H35N3O2/c35-29-31(27-15-7-2-8-16-27,28-17-9-3-10-18-28)32-30(36)34(29)22-12-4-11-21-33-23-19-26(20-24-33)25-13-5-1-6-14-25/h1-3,5-10,13-18,26H,4,11-12,19-24H2,(H,32,36)
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 4.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to Sigma opioid receptor type 2 in guinea pig brain homogenate with 4 nM of [3H](+)-DTG as radioligand

J Med Chem 24: 496-9 (1981)


BindingDB Entry DOI: 10.7270/Q2K64JTV
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50402202
PNG
(CHEMBL2203964)
Show SMILES COCCCn1ccc2cc(cnc12)-c1cc(cc(=O)n1O)-c1ccccc1
Show InChI InChI=1S/C22H21N3O3/c1-28-11-5-9-24-10-8-17-12-19(15-23-22(17)24)20-13-18(14-21(26)25(20)27)16-6-3-2-4-7-16/h2-4,6-8,10,12-15,27H,5,9,11H2,1H3
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 11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human GLO1

J Med Chem 62: 1609-1625 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01868
BindingDB Entry DOI: 10.7270/Q2251NJC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092825
PNG
(CHEMBL128935 | S-(N-phenyl-N-hydroxycarbamoyl)glut...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H22N4O8S/c18-11(16(26)27)6-7-13(22)20-12(15(25)19-8-14(23)24)9-30-17(28)21(29)10-4-2-1-3-5-10/h1-5,11-12,29H,6-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t11-,12-/m0/s1
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 14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human GLO1

J Med Chem 62: 1609-1625 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01868
BindingDB Entry DOI: 10.7270/Q2251NJC
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451155
PNG
(US10676499, Example 49)
Show SMILES Cc1ccccc1-c1ccc(C[n+]2cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c3nc(N)nc([O-])c23)cc1 |r|
Show InChI InChI=1S/C24H26N5O8P/c1-13-4-2-3-5-16(13)15-8-6-14(7-9-15)10-28-12-29(21-18(28)22(32)27-24(25)26-21)23-20(31)19(30)17(37-23)11-36-38(33,34)35/h2-9,12,17,19-20,23,30-31H,10-11H2,1H3,(H4-,25,26,27,32,33,34,35)/t17-,19-,20-,23-/m0/s1
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 20n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451159
PNG
(US10676499, Example 57)
Show SMILES Nc1nc([O-])c2[n+](Cc3ccc(cc3)-c3cccs3)cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c2n1 |r|
Show InChI InChI=1S/C21H22N5O8PS/c22-21-23-18-15(19(29)24-21)25(8-11-3-5-12(6-4-11)14-2-1-7-36-14)10-26(18)20-17(28)16(27)13(34-20)9-33-35(30,31)32/h1-7,10,13,16-17,20,27-28H,8-9H2,(H4-,22,23,24,29,30,31,32)/t13-,16-,17-,20-/m0/s1
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 30n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451145
PNG
(US10676499, Example 17)
Show SMILES Nc1nc([O-])c2[n+](Cc3cc4ccccc4s3)cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c2n1 |r|
Show InChI InChI=1S/C19H20N5O8PS/c20-19-21-16-13(17(27)22-19)23(6-10-5-9-3-1-2-4-12(9)34-10)8-24(16)18-15(26)14(25)11(32-18)7-31-33(28,29)30/h1-5,8,11,14-15,18,25-26H,6-7H2,(H4-,20,21,22,27,28,29,30)/t11-,14-,15-,18-/m0/s1
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 30n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451148
PNG
(US10676499, Example 29)
Show SMILES Nc1nc([O-])c2[n+](Cc3cccc(OC(F)(F)F)c3)cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c2n1 |r|
Show InChI InChI=1S/C18H19F3N5O9P/c19-18(20,21)35-9-3-1-2-8(4-9)5-25-7-26(14-11(25)15(29)24-17(22)23-14)16-13(28)12(27)10(34-16)6-33-36(30,31)32/h1-4,7,10,12-13,16,27-28H,5-6H2,(H4-,22,23,24,29,30,31,32)/t10-,12-,13-,16-/m0/s1
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 30n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451158
PNG
(US10676499, Example 55)
Show SMILES Nc1nc([O-])c2[n+](Cc3ccc(c(Cl)c3)-c3ccccc3)cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c2n1 |r|
Show InChI InChI=1S/C23H23ClN5O8P/c24-15-8-12(6-7-14(15)13-4-2-1-3-5-13)9-28-11-29(20-17(28)21(32)27-23(25)26-20)22-19(31)18(30)16(37-22)10-36-38(33,34)35/h1-8,11,16,18-19,22,30-31H,9-10H2,(H4-,25,26,27,32,33,34,35)/t16-,18-,19-,22-/m0/s1
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 40n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451147
PNG
(US10676499, Example 26)
Show SMILES COc1cccc(C[n+]2cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c3nc(N)nc([O-])c23)c1 |r|
Show InChI InChI=1S/C18H22N5O9P/c1-30-10-4-2-3-9(5-10)6-22-8-23(15-12(22)16(26)21-18(19)20-15)17-14(25)13(24)11(32-17)7-31-33(27,28)29/h2-5,8,11,13-14,17,24-25H,6-7H2,1H3,(H4-,19,20,21,26,27,28,29)/t11-,13-,14-,17-/m0/s1
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 50n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451144
PNG
(US10676499, Example 1)
Show SMILES Nc1nc([O-])c2[n+](Cc3ccc(cc3)-c3ccccc3)cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c2n1 |r|
Show InChI InChI=1S/C23H24N5O8P/c24-23-25-20-17(21(31)26-23)27(10-13-6-8-15(9-7-13)14-4-2-1-3-5-14)12-28(20)22-19(30)18(29)16(36-22)11-35-37(32,33)34/h1-9,12,16,18-19,22,29-30H,10-11H2,(H4-,24,25,26,31,32,33,34)/t16-,18-,19-,22-/m0/s1
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 100n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451150
PNG
(US10676499, Example 33)
Show SMILES Nc1nc([O-])c2[n+](Cc3cccc(Oc4ccccc4)c3)cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c2n1 |r|
Show InChI InChI=1S/C23H24N5O9P/c24-23-25-20-17(21(31)26-23)27(10-13-5-4-8-15(9-13)36-14-6-2-1-3-7-14)12-28(20)22-19(30)18(29)16(37-22)11-35-38(32,33)34/h1-9,12,16,18-19,22,29-30H,10-11H2,(H4-,24,25,26,31,32,33,34)/t16-,18-,19-,22-/m0/s1
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 170n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451146
PNG
(US10676499, Example 18)
Show SMILES CO[C@H]1[C@@H](O)[C@H](COP(O)(O)=O)O[C@@H]1n1c[n+](CCOc2ccc(Cl)cc2)c2c([O-])nc(N)nc12 |r|
Show InChI InChI=1S/C19H23ClN5O9P/c1-31-15-14(26)12(8-33-35(28,29)30)34-18(15)25-9-24(13-16(25)22-19(21)23-17(13)27)6-7-32-11-4-2-10(20)3-5-11/h2-5,9,12,14-15,18,26H,6-8H2,1H3,(H4-,21,22,23,27,28,29,30)/t12-,14-,15-,18-/m0/s1
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 180n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451156
PNG
(US10676499, Example 53)
Show SMILES COc1cc(ccc1C[n+]1cn([C@H]2O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]2O)c2nc(N)nc([O-])c12)-c1ccccc1 |r|
Show InChI InChI=1S/C24H26N5O9P/c1-36-16-9-14(13-5-3-2-4-6-13)7-8-15(16)10-28-12-29(21-18(28)22(32)27-24(25)26-21)23-20(31)19(30)17(38-23)11-37-39(33,34)35/h2-9,12,17,19-20,23,30-31H,10-11H2,1H3,(H4-,25,26,27,32,33,34,35)/t17-,19-,20-,23-/m0/s1
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 190n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))		BDBM50028881
PNG
((1R,3S,4S)-1,4-Dihydroxy-3-phosphonomethyl-cyclohe...)
Show SMILES O[C@H]1CC[C@@](O)(C[C@@H]1CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C8H15O7P/c9-6-1-2-8(12,7(10)11)3-5(6)4-16(13,14)15/h5-6,9,12H,1-4H2,(H,10,11)(H2,13,14,15)/t5-,6+,8-/m1/s1
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 220n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory constant against 3-dehydroquinate synthase

J Med Chem 24: 496-9 (1981)


BindingDB Entry DOI: 10.7270/Q2K64JTV
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50517464
PNG
(CHEMBL1234300)
Show SMILES COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O
Show InChI InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3
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 230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human GLO1

J Med Chem 62: 1609-1625 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01868
BindingDB Entry DOI: 10.7270/Q2251NJC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50089657
PNG
(CHEMBL3577298)
Show SMILES CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O |c:1,t:27|
Show InChI InChI=1S/C24H30N2O5/c1-16-17(2)24(30)20(18(3)23(16)29)15-31-26-22(28)14-10-5-4-9-13-21(27)25-19-11-7-6-8-12-19/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,25,27)(H,26,28)
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 250n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to human Zn2+-HDAC8 assessed as loss of activity by Fluor-de-Lys activity assay

J Med Chem 58: 4812-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00539
BindingDB Entry DOI: 10.7270/Q2HH6MTX
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50409932
PNG
(CHEMBL178537)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)C(C)(C)C=C
Show InChI InChI=1S/C27H39NO4/c1-7-26(3,4)22(18-17-20-14-10-9-11-15-20)32-25(31)21-16-12-13-19-28(21)24(30)23(29)27(5,6)8-2/h7,9-11,14-15,21-22H,1,8,12-13,16-19H2,2-6H3/t21-,22+/m0/s1
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 250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)

J Med Chem 24: 496-9 (1981)


BindingDB Entry DOI: 10.7270/Q2K64JTV
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


TBA

Assay Description
Inhibition of Clostridium botulinum BoNT/A using SNAP-25 (141-206) as substrate by HPLC analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01006
BindingDB Entry DOI: 10.7270/Q2WD446P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451160
PNG
(US10676499, Example 58)
Show SMILES Nc1nc([O-])c2[n+](Cc3ccc(cc3)-c3ccccc3F)cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c2n1 |r|
Show InChI InChI=1S/C23H23FN5O8P/c24-15-4-2-1-3-14(15)13-7-5-12(6-8-13)9-28-11-29(20-17(28)21(32)27-23(25)26-20)22-19(31)18(30)16(37-22)10-36-38(33,34)35/h1-8,11,16,18-19,22,30-31H,9-10H2,(H4-,25,26,27,32,33,34,35)/t16-,18-,19-,22-/m0/s1
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US Patent
 1.00E+3n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50546871
PNG
(CHEMBL4745069)
Show SMILES CS(=O)(=O)SCCCCCCN(O)C(=O)\C=C\c1ccc(Cl)cc1Cl
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 2.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01006
BindingDB Entry DOI: 10.7270/Q2WD446P
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451151
PNG
(US10676499, Example 40)
Show SMILES COC(=O)c1sccc1NC(=O)c1cccc(C[n+]2cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c3nc(N)nc([O-])c23)c1 |r|
Show InChI InChI=1S/C24H25N6O11PS/c1-39-23(35)18-13(5-6-43-18)26-20(33)12-4-2-3-11(7-12)8-29-10-30(19-15(29)21(34)28-24(25)27-19)22-17(32)16(31)14(41-22)9-40-42(36,37)38/h2-7,10,14,16-17,22,31-32H,8-9H2,1H3,(H5-,25,26,27,28,33,34,35,36,37,38)/t14-,16-,17-,22-/m0/s1
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 2.36E+3n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451157
PNG
(US10676499, Example 54)
Show SMILES Nc1nc([O-])c2[n+](Cc3ccc(cc3F)-c3ccccc3)cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c2n1 |r|
Show InChI InChI=1S/C23H23FN5O8P/c24-15-8-13(12-4-2-1-3-5-12)6-7-14(15)9-28-11-29(20-17(28)21(32)27-23(25)26-20)22-19(31)18(30)16(37-22)10-36-38(33,34)35/h1-8,11,16,18-19,22,30-31H,9-10H2,(H4-,25,26,27,32,33,34,35)/t16-,18-,19-,22-/m0/s1
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 2.78E+3n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451154
PNG
(US10676499, Example 43)
Show SMILES Nc1nc([O-])c2[n+](Cc3cccc(OCc4ccccc4)c3)cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c2n1 |r|
Show InChI InChI=1S/C24H26N5O9P/c25-24-26-21-18(22(32)27-24)28(10-15-7-4-8-16(9-15)36-11-14-5-2-1-3-6-14)13-29(21)23-20(31)19(30)17(38-23)12-37-39(33,34)35/h1-9,13,17,19-20,23,30-31H,10-12H2,(H4-,25,26,27,32,33,34,35)/t17-,19-,20-,23-/m0/s1
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 3.17E+3n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451153
PNG
(US10676499, Example 42)
Show SMILES COC(=O)c1ccsc1NC(=O)c1cccc(C[n+]2cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c3nc(N)nc([O-])c23)c1 |r|
Show InChI InChI=1S/C24H25N6O11PS/c1-39-23(35)13-5-6-43-21(13)27-19(33)12-4-2-3-11(7-12)8-29-10-30(18-15(29)20(34)28-24(25)26-18)22-17(32)16(31)14(41-22)9-40-42(36,37)38/h2-7,10,14,16-17,22,31-32H,8-9H2,1H3,(H5-,25,26,27,28,33,34,35,36,37,38)/t14-,16-,17-,22-/m0/s1
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 4.90E+3n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50089657
PNG
(CHEMBL3577298)
Show SMILES CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O |c:1,t:27|
Show InChI InChI=1S/C24H30N2O5/c1-16-17(2)24(30)20(18(3)23(16)29)15-31-26-22(28)14-10-5-4-9-13-21(27)25-19-11-7-6-8-12-19/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,25,27)(H,26,28)
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 7.00E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Reversible-time dependent inhibition of human wild type HDAC8 by Fluor-de-Lys activity assay

J Med Chem 58: 4812-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00539
BindingDB Entry DOI: 10.7270/Q2HH6MTX
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


TBA

Assay Description
Irreversible inhibition of recombinant Clostridium botulinum N-terminal 6His-tagged BoNT/A (Met1 to Phe425 residues) catalytic domain expressed in Es...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01006
BindingDB Entry DOI: 10.7270/Q2WD446P
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451152
PNG
(US10676499, Example 41)
Show SMILES Nc1nc([O-])c2[n+](Cc3cccc(c3)C(=O)Oc3c(Cl)cccc3Cl)cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c2n1 |r|
Show InChI InChI=1S/C24H22Cl2N5O10P/c25-13-5-2-6-14(26)19(13)41-23(35)12-4-1-3-11(7-12)8-30-10-31(20-16(30)21(34)29-24(27)28-20)22-18(33)17(32)15(40-22)9-39-42(36,37)38/h1-7,10,15,17-18,22,32-33H,8-9H2,(H4-,27,28,29,34,36,37,38)/t15-,17-,18-,22-/m0/s1
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 8.82E+3n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50546870
PNG
(CHEMBL4790141)
Show SMILES CS(=O)(=O)SCCCCCN(O)C(=O)\C=C\c1ccc(Cl)cc1Cl
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 8.90E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01006
BindingDB Entry DOI: 10.7270/Q2WD446P
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50057418
PNG
(CHEMBL3326435)
Show SMILES On1ccc(cc1=S)C(F)(F)F
Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-1-2-10(11)5(12)3-4/h1-3,11H
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 1.40E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...

J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50546872
PNG
(CHEMBL4761825)
Show SMILES CS(=O)(=O)SCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
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 1.70E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01006
BindingDB Entry DOI: 10.7270/Q2WD446P
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50546874
PNG
(CHEMBL4795025)
Show SMILES CS(=O)(=O)SCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
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 3.20E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01006
BindingDB Entry DOI: 10.7270/Q2WD446P
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50546876
PNG
(CHEMBL4787837)
Show SMILES CS(=O)(=O)SCCCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
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 3.80E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01006
BindingDB Entry DOI: 10.7270/Q2WD446P
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50057411
PNG
(CHEMBL3326430)
Show SMILES Cc1ccn(O)c(=S)c1
Show InChI InChI=1S/C6H7NOS/c1-5-2-3-7(8)6(9)4-5/h2-4,8H,1H3
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 3.80E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...

J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50546880
PNG
(CHEMBL4799810)
Show SMILES CS(=O)(=O)SCCCCCCC(=O)NO
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 4.10E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01006
BindingDB Entry DOI: 10.7270/Q2WD446P
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50546875
PNG
(CHEMBL4746123)
Show SMILES CS(=O)(=O)SCCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
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 4.80E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01006
BindingDB Entry DOI: 10.7270/Q2WD446P
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50057412
PNG
(CHEMBL3326429)
Show SMILES Cc1cccn(O)c1=S
Show InChI InChI=1S/C6H7NOS/c1-5-3-2-4-7(8)6(5)9/h2-4,8H,1H3
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 4.80E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...

J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
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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 5.20E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincubate...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01006
BindingDB Entry DOI: 10.7270/Q2WD446P
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50057406
PNG
(CHEMBL3326434)
Show SMILES On1cccc(c1=S)C(F)(F)F
Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-2-1-3-10(11)5(4)12/h1-3,11H
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 6.40E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...

J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50546878
PNG
(CHEMBL4790780)
Show SMILES CS(=O)(=O)SCCCCC(=O)NO
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 6.60E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01006
BindingDB Entry DOI: 10.7270/Q2WD446P
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50546879
PNG
(CHEMBL4787587)
Show SMILES CS(=O)(=O)SCCCCCC(=O)NO
PDB
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 8.80E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01006
BindingDB Entry DOI: 10.7270/Q2WD446P
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50546877
PNG
(CHEMBL4743480)
Show SMILES CS(=O)(=O)SCCCCCCCN(O)C(=O)\C=C\c1ccc(Cl)cc1Cl
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 8.80E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01006
BindingDB Entry DOI: 10.7270/Q2WD446P
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4E


(Homo sapiens (Human))		BDBM451149
PNG
(US10676499, Example 32)
Show SMILES Nc1nc([O-])c2[n+](Cc3ccccc3CS(=O)(=O)c3ccccc3)cn([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c2n1 |r|
Show InChI InChI=1S/C24H26N5O10PS/c25-24-26-21-18(22(32)27-24)28(13-29(21)23-20(31)19(30)17(39-23)11-38-40(33,34)35)10-14-6-4-5-7-15(14)12-41(36,37)16-8-2-1-3-9-16/h1-9,13,17,19-20,23,30-31H,10-12H2,(H4-,25,26,27,32,33,34,35)/t17-,19-,20-,23-/m0/s1
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US Patent
 9.36E+4n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Dual histidine and Avi tagged human EIF4E (His6-3C-avi-eIF4E) was expressed in 8 L of TB Media. Induction by 0.4 mM IPTG occurred at 2.0 OD600, and c...

US Patent US10676499 (2020)


BindingDB Entry DOI: 10.7270/Q2K64N44
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50057410
PNG
(CHEMBL3326431)
Show SMILES Cc1ccc(=S)n(O)c1
Show InChI InChI=1S/C6H7NOS/c1-5-2-3-6(9)7(8)4-5/h2-4,8H,1H3
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 2.60E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...

J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50057417
PNG
(CHEMBL3326436)
Show SMILES On1cc(ccc1=S)C(F)(F)F
Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-1-2-5(12)10(11)3-4/h1-3,11H
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 2.70E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...

J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Choline O-acetyltransferase


(RAT)		BDBM50026220
PNG
(2-hydroxy-N,N,N-trimethylethanaminium | CHEMBL2824...)
Show SMILES C[N+](C)(C)CCO
Show InChI InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
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 4.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)

J Med Chem 28: 1309-13 (1985)


BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Choline O-acetyltransferase


(RAT)		BDBM50026470
PNG
((2-Hydroxy-ethyl)-dimethyl-sulfonium; iodide | CHE...)
Show SMILES CS(C)(I)CCO
Show InChI InChI=1S/C4H11IOS/c1-7(2,5)4-3-6/h6H,3-4H2,1-2H3
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 4.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)

J Med Chem 28: 1309-13 (1985)


BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM60985
PNG
(1-hydroxy-2-pyridinethione | 1-hydroxypyridine-2-t...)
Show SMILES On1ccccc1=S
Show InChI InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H
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 5.10E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...

J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50057414
PNG
(CHEMBL3326439)
Show SMILES On1c2ccccc2ccc1=S
Show InChI InChI=1S/C9H7NOS/c11-10-8-4-2-1-3-7(8)5-6-9(10)12/h1-6,11H
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 9.50E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...

J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50057408
PNG
(CHEMBL3326433)
Show SMILES Cc1cc(C)n(O)c(=S)c1
Show InChI InChI=1S/C7H9NOS/c1-5-3-6(2)8(9)7(10)4-5/h3-4,9H,1-2H3
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 9.50E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...

J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
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