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Compile Data Set for Download or QSAR

Found 14 hits of kd data for polymerid = 10127,1044,254,3620   
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
Cholinesterase


(Homo sapiens (Human))		BDBM50599186
PNG
(CHEMBL5201089)
Show SMILES CCN(CC)Cc1ccccc1CNC(=O)c1cc(C)cc(NC(=O)c2ccc(F)cc2)c1
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n/an/an/a 0.0640n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00944
BindingDB Entry DOI: 10.7270/Q2HX1HP4
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50599167
PNG
(CHEMBL5195228)
Show SMILES CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1
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n/an/an/a 0.370n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00944
BindingDB Entry DOI: 10.7270/Q2HX1HP4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50574799
PNG
(CHEMBL4870785)
Show SMILES CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(OC(=O)N(C)Cc2ccc(Cl)cc2)c1 |r,t:11|
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n/an/an/a 13n/an/an/an/an/a


TBA

Assay Description
Pseudo-irreversible inhibition of equine serum BuChE assessed as binding affinity in an equilibrium state using butyrylthiocholine iodide as substrat...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113735
BindingDB Entry DOI: 10.7270/Q2H41W7X
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50574801
PNG
(CHEMBL4847128)
Show SMILES CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(OC(=O)N2CCCC2)c1 |r,t:11|
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n/an/an/a 350n/an/an/an/an/a


TBA

Assay Description
Pseudo-irreversible inhibition of equine serum BuChE assessed as binding affinity in an equilibrium state using butyrylthiocholine iodide as substrat...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113735
BindingDB Entry DOI: 10.7270/Q2H41W7X
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM11682
PNG
(2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethyl...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C |r|
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/an/a 1.15E+3n/an/an/an/an/a


TBA

Assay Description
Pseudo-irreversible inhibition of equine serum BuChE assessed as binding affinity in an equilibrium state using butyrylthiocholine iodide as substrat...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113735
BindingDB Entry DOI: 10.7270/Q2H41W7X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM91725
PNG
(Carbacylamidophosphate, 2a)
Show SMILES ClP(Cl)(=O)NC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C7H5BrCl2NO2P/c8-6-3-1-5(2-4-6)7(12)11-14(9,10)13/h1-4H,(H,11,12,13)
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n/an/a 6.50E+5 2.10E+6n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.

J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM91726
PNG
(Carbacylamidophosphate, 2b)
Show SMILES Brc1ccc(cc1)C(=O)NP(=O)(N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C15H21BrN3O4P/c16-14-3-1-13(2-4-14)15(20)17-24(21,18-5-9-22-10-6-18)19-7-11-23-12-8-19/h1-4H,5-12H2,(H,17,20,21)
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n/an/a 5.24E+6 4.37E+6n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.

J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM91724
PNG
(Carbacylamidophosphate, 1b)
Show SMILES Clc1ccc(cc1)C(=O)NP(=O)(N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C15H21ClN3O4P/c16-14-3-1-13(2-4-14)15(20)17-24(21,18-5-9-22-10-6-18)19-7-11-23-12-8-19/h1-4H,5-12H2,(H,17,20,21)
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n/an/a 9.98E+6 5.06E+6n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.

J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50241982
PNG
(CHEMBL4093201)
Show SMILES CSP(C)(=O)OC(C)C
Show InChI InChI=1S/C5H13O2PS/c1-5(2)7-8(3,6)9-4/h5H,1-4H3
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n/an/an/a 7.30E+6n/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Binding affinity to human BChE using butyrylthiocholine as substrate measured for 30 secs by Ellman's method

Bioorg Med Chem 25: 3053-3058 (2017)


Article DOI: 10.1016/j.bmc.2017.03.058
BindingDB Entry DOI: 10.7270/Q2H70J09
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM91729
PNG
(Carbacylamidophosphate, 4a)
Show SMILES Cc1ccc(cc1)C(=O)NP(Cl)(Cl)=O
Show InChI InChI=1S/C8H8Cl2NO2P/c1-6-2-4-7(5-3-6)8(12)11-14(9,10)13/h2-5H,1H3,(H,11,12,13)
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n/an/a 1.20E+6 8.90E+6n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.

J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM91727
PNG
(Carbacylamidophosphate, 3a)
Show SMILES ClP(Cl)(=O)NC(=O)c1ccccc1
Show InChI InChI=1S/C7H6Cl2NO2P/c8-13(9,12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
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n/an/a 4.80E+6 1.80E+7n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.

J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM91730
PNG
(Carbacylamidophosphate, 4b)
Show SMILES Cc1ccc(cc1)C(=O)NP(=O)(N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C16H24N3O4P/c1-14-2-4-15(5-3-14)16(20)17-24(21,18-6-10-22-11-7-18)19-8-12-23-13-9-19/h2-5H,6-13H2,1H3,(H,17,20,21)
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n/an/a 1.67E+7 3.36E+7n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.

J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM91723
PNG
(Carbacylamidophosphate, 1a)
Show SMILES Clc1ccc(cc1)C(=O)NP(Cl)(Cl)=O
Show InChI InChI=1S/C7H5Cl3NO2P/c8-6-3-1-5(2-4-6)7(12)11-14(9,10)13/h1-4H,(H,11,12,13)
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n/an/a 9.20E+5 4.30E+7n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.

J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM91728
PNG
(Carbacylamidophosphate, 3b)
Show SMILES O=C(NP(=O)(N1CCOCC1)N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C15H22N3O4P/c19-15(14-4-2-1-3-5-14)16-23(20,17-6-10-21-11-7-17)18-8-12-22-13-9-18/h1-5H,6-13H2,(H,16,19,20)
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n/an/a 5.56E+7 7.68E+7n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.

J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair