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Compile Data Set for Download or QSAR

Found 505 hits with Last Name = 'nepovimova' and Initial = 'e'   
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
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50606735
PNG
(CHEMBL5219718 | US11731973, Example 3)
Show SMILES CC1(Cn2nc(-c3ccc4oc(N)nc4c3F)c3c(N)nc(N)nc23)CCC1
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 0.300n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50606737
PNG
(CHEMBL5218727 | US11731973, Example 5)
Show SMILES CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc12 |r|
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 0.400n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50606738
PNG
(CHEMBL5218590 | US11731973, Example 6)
Show SMILES CCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc12
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 0.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50606740
PNG
(CHEMBL5220536 | US11731973, Example 30)
Show SMILES CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc23)CCC1
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 0.580n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50606739
PNG
(CHEMBL5220152 | US11731973, Example 7)
Show SMILES CC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12
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 0.600n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50606742
PNG
(CHEMBL5220948 | US11731973, Example 9)
Show SMILES CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc23)CSC1
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 0.600n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50606736
PNG
(CHEMBL5218916 | US11731973, Example 10)
Show SMILES CCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc12
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 0.800n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50606741
PNG
(CHEMBL5219710 | US11731973, Example 1)
Show SMILES CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12 |r|
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 0.800n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50458458
PNG
(CHEMBL4210729)
Show SMILES COc1ccc(Cn2cc(C(=O)NCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C34H33ClN4O3/c1-42-24-14-11-22(12-15-24)20-39-21-28(33(40)27-8-3-5-10-31(27)39)34(41)37-18-6-17-36-32-25-7-2-4-9-29(25)38-30-19-23(35)13-16-26(30)32/h3,5,8,10-16,19,21H,2,4,6-7,9,17-18,20H2,1H3,(H,36,38)(H,37,41)
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 1.60n/an/an/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Mixed type inhibition of human erythrocyte AChE assessed as enzyme-substrate-inhibitor complex using varying levels of acetylthiocholine iodide as su...

Eur J Med Chem 150: 292-306 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.083
BindingDB Entry DOI: 10.7270/Q2W95CT0
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50606733
PNG
(CHEMBL5218988)
Show SMILES CC(C)CC1(C)CN(c2c1ncnc2N)c1ccc2oc(N)nc2c1
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 2n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM582479
PNG
(5-(2-aminobenzoxazol-5-yl)-7-methyl-7-methylsulfan...)
Show SMILES CSCC1(C)CN(c2c1ncnc2N)c1ccc2oc(N)nc2c1
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 2.40n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50458458
PNG
(CHEMBL4210729)
Show SMILES COc1ccc(Cn2cc(C(=O)NCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C34H33ClN4O3/c1-42-24-14-11-22(12-15-24)20-39-21-28(33(40)27-8-3-5-10-31(27)39)34(41)37-18-6-17-36-32-25-7-2-4-9-29(25)38-30-19-23(35)13-16-26(30)32/h3,5,8,10-16,19,21H,2,4,6-7,9,17-18,20H2,1H3,(H,36,38)(H,37,41)
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 3.30n/an/an/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Mixed type inhibition of human erythrocyte AChE assessed as enzyme-inhibitor complex using varying levels of acetylthiocholine iodide as substrate pr...

Eur J Med Chem 150: 292-306 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.083
BindingDB Entry DOI: 10.7270/Q2W95CT0
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50606717
PNG
(CHEMBL5218737)
Show SMILES [H][C@]12C[C@@H](C[C@@H](C)C3CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C[C@]4([H])CC[C@@H](C)[C@@](O)(O4)C(=O)C(=O)N4CCCC[C@H]4C(=O)O3)OC)[C@]([H])(C[C@H]1O)C2 |r,c:13,32,t:28,30|
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 3.90n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50606714
PNG
(CHEMBL5220794)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(C\C=C(C)\[C@@H](O)CC(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](O)C1 |r,c:26,43,t:39,41|
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 4.20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50606713
PNG
(CHEMBL5218786)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(C\C=C(C)\[C@@H](O)CC(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC |r,c:26,43,t:39,41|
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 5.90n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50606715
PNG
(CHEMBL5219513)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CC(O)CC(=O)[C@H](C)\C=C(C)\[C@@H](O)CC(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC |r,c:33,50,t:46,48|
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 6.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50606716
PNG
(CHEMBL5218757)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(C\C=C(C)\[C@@H](O)CC(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](O)C2)[C@H](C)C[C@H]1CC[C@H](O)CC1 |r,wU:4.4,18.20,47.50,50.52,6.6,1.0,44.46,wD:53.56,27.29,32.34,35.37,c:26,43,t:39,41,(-3.43,-3.47,;-4.92,-3.86,;-6.38,-4.38,;-7.46,-3.39,;-7.18,-1.89,;-8.35,-.89,;-5.81,-1.37,;-6.9,-.28,;-4.64,-2.36,;-5.55,.05,;-6.64,1.03,;-4.09,.55,;-3.01,-.43,;-3.83,1.96,;-5,2.96,;-4.72,4.47,;-3.27,4.97,;-2.19,3.99,;-2.47,2.48,;-.98,2.88,;-.58,4.37,;.11,1.79,;1.59,2.19,;4.97,.24,;4.72,-1.11,;5.75,-2.25,;7.25,-1.94,;5.27,-3.72,;3.76,-4.04,;6.3,-4.86,;5.82,-6.33,;4.31,-6.65,;6.85,-7.47,;8.35,-7.16,;6.37,-8.94,;4.86,-9.26,;4.38,-10.72,;3.83,-8.11,;2.33,-8.43,;1.3,-7.28,;-.21,-7.6,;-1.24,-6.45,;-2.74,-6.77,;-3.22,-8.23,;-3.77,-5.62,;-4.54,-6.96,;-5.05,-5.05,;1.99,3.68,;3.48,4.08,;.9,4.77,;1.3,6.26,;.21,7.35,;.61,8.83,;2.1,9.23,;2.5,10.72,;3.19,8.14,;2.79,6.66,)|
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 7.70n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50606712
PNG
(CHEMBL5219200)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(C\C=C(C)\[C@@H](O)CC(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C2)OC)[C@H](C)C[C@H]1CC[C@H](O)CC1 |r,wU:4.4,18.20,48.51,51.53,6.6,1.0,44.48,wD:54.57,27.29,32.34,35.37,c:26,43,t:39,41,(-3.43,-3.47,;-4.92,-3.86,;-6.38,-4.38,;-7.46,-3.39,;-7.18,-1.89,;-8.35,-.89,;-5.81,-1.37,;-6.9,-.28,;-4.64,-2.36,;-5.55,.05,;-6.64,1.03,;-4.09,.55,;-3.01,-.42,;-3.83,1.96,;-5.01,2.96,;-4.72,4.47,;-3.27,4.97,;-2.19,3.99,;-2.47,2.48,;-.98,2.88,;-.58,4.37,;.11,1.79,;1.59,2.19,;5.2,.36,;4.72,-1.11,;5.75,-2.25,;7.25,-1.94,;5.27,-3.72,;3.76,-4.04,;6.3,-4.86,;5.82,-6.33,;4.31,-6.65,;6.85,-7.47,;8.35,-7.16,;6.37,-8.94,;4.86,-9.26,;4.38,-10.72,;3.83,-8.11,;2.33,-8.43,;1.3,-7.28,;-.21,-7.6,;-1.24,-6.45,;-2.74,-6.77,;-3.22,-8.23,;-3.77,-5.62,;-5.05,-5.05,;-4.54,-6.96,;-6.08,-6.96,;1.99,3.68,;3.48,4.08,;.9,4.77,;1.3,6.26,;.21,7.35,;.61,8.83,;2.1,9.23,;2.5,10.72,;3.19,8.14,;2.79,6.66,)|
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 7.90n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM582478
PNG
(5-(2-aminobenzoxazol-5-yl)-7-isobutyl-6, 7-dihydro...)
Show SMILES CC(C)CC1CN(c2c1ncnc2N)c1ccc2oc(N)nc2c1
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 12n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50606734
PNG
(CHEMBL5221072)
Show SMILES CCC1(C)CN(c2c1ncnc2N)c1ccc2oc(N)nc2c1
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 35n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50133473
PNG
(CHEMBL3632994)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C35H46ClN3O3/c1-22-23(2)33-26(24(3)32(22)40)17-18-35(4,42-33)34(41)38-20-12-8-6-5-7-11-19-37-31-27-13-9-10-14-29(27)39-30-21-25(36)15-16-28(30)31/h15-16,21,40H,5-14,17-20H2,1-4H3,(H,37,39)(H,38,41)
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Article
PubMed
 50n/an/an/an/an/an/an/an/a



University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured...

J Med Chem 58: 8985-9003 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01325
BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM36609
PNG
(Rapamycin C-7, analog 4 | SIROLIMUS | US11603377, ...)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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 5.40E+3n/an/an/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523376
PNG
(CHEMBL4589980)
Show SMILES Clc1cccc2nc3CCCCc3c(NCCCCCCC(=O)NCCc3c[nH]c4ccccc34)c12
Show InChI InChI=1S/C30H35ClN4O/c31-24-12-9-15-27-29(24)30(23-11-5-7-14-26(23)35-27)33-18-8-2-1-3-16-28(36)32-19-17-21-20-34-25-13-6-4-10-22(21)25/h4,6,9-10,12-13,15,20,34H,1-3,5,7-8,11,14,16-19H2,(H,32,36)(H,33,35)
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University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM36609
PNG
(Rapamycin C-7, analog 4 | SIROLIMUS | US11603377, ...)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50088378
PNG
(Afinitor | Afinitor Disperz | CHEBI:68478 | Everol...)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](OCCO)[C@@H](C1)OC |r,c:32,51,t:47,49|
Show InChI InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606700
PNG
(CHEMBL5218941)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C2)OCCOCCOCCO)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC |r,c:31,50,t:46,48|
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606717
PNG
(CHEMBL5218737)
Show SMILES [H][C@]12C[C@@H](C[C@@H](C)C3CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C[C@]4([H])CC[C@@H](C)[C@@](O)(O4)C(=O)C(=O)N4CCCC[C@H]4C(=O)O3)OC)[C@]([H])(C[C@H]1O)C2 |r,c:13,32,t:28,30|
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606699
PNG
(CHEMBL5220295)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C2)OCCOCCO)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC |r,c:31,50,t:46,48|
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606702
PNG
(CHEMBL5219001)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C2)OCCOCCOCCOCCOCCOCCOCCOCCO)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC |r,c:31,50,t:46,48|
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606701
PNG
(CHEMBL5219477)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C2)OCCSCCSCCO)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC |r,c:31,50,t:46,48|
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606703
PNG
(CHEMBL5219040)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C2)OCC1COCCOCCOCCO1)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC |r,c:31,50,t:46,48|
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606736
PNG
(CHEMBL5218916 | US11731973, Example 10)
Show SMILES CCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc12
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606735
PNG
(CHEMBL5219718 | US11731973, Example 3)
Show SMILES CC1(Cn2nc(-c3ccc4oc(N)nc4c3F)c3c(N)nc(N)nc23)CCC1
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606709
PNG
(CHEMBL5219729)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\C(C2)OCCO)[C@H](C)C[C@@H]1CC[C@@H](OCCCN2CCOC[C@@H]2C)[C@@H](C1)OC |r,c:31,50,t:46,48|
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606708
PNG
(CHEMBL5220300)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\C(C2)OCCO)[C@H](C)C[C@@H]1CC[C@@H](OCCCN2CCOC[C@H]2C)[C@@H](C1)OC |r,c:31,50,t:46,48|
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606707
PNG
(CHEMBL5220505)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\C(C2)OCCO)[C@H](C)C[C@@H]1CC[C@@H](OC(=O)NCCc2ccccc2)[C@@H](C1)OC |r,c:32,51,t:47,49|
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606710
PNG
(CHEMBL5219271)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\C(C2)OCCO)[C@H](C)C[C@@H]1CC[C@@H](OCCCN2CCOC(C)(C)C2)[C@@H](C1)OC |r,c:31,50,t:46,48|
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606711
PNG
(CHEMBL5220287)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\C(C2)OCCO)[C@H](C)C[C@@H]1CC[C@@H](OCCCN2C[C@H](C)O[C@H](C)C2)[C@@H](C1)OC |r,c:31,50,t:46,48|
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50606727
PNG
(CHEMBL5219247)
Show SMILES NOCCOCCOCCOCCC(=O)N1CCN(CC1)c1cnc2ccc(cc2n1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50606726
PNG
(CHEMBL5220911)
Show SMILES CC(=O)N1CCN(CC1)c1cnc2ccc(cc2n1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50606725
PNG
(CHEMBL5220248)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Nc1cc(cnc1Cl)-c1ccc2ncc(nc2c1)N1CCNCC1
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50606726
PNG
(CHEMBL5220911)
Show SMILES CC(=O)N1CCN(CC1)c1cnc2ccc(cc2n1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
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n/an/a<0.495n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606737
PNG
(CHEMBL5218727 | US11731973, Example 5)
Show SMILES CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc12 |r|
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n/an/a 0.5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606739
PNG
(CHEMBL5220152 | US11731973, Example 7)
Show SMILES CC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12
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n/an/a 0.700n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)		BDBM50606738
PNG
(CHEMBL5218590 | US11731973, Example 6)
Show SMILES CCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc12
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n/an/a 0.700n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))		BDBM50606726
PNG
(CHEMBL5220911)
Show SMILES CC(=O)N1CCN(CC1)c1cnc2ccc(cc2n1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
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n/an/a 0.710n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50028685
PNG
(CHEMBL3356536)
Show SMILES Oc1cccc2C(=O)C(NCCNc3c4CCCCc4nc4cc(Cl)ccc34)=CC(=O)c12 |c:30|
Show InChI InChI=1S/C25H22ClN3O3/c26-14-8-9-16-19(12-14)29-18-6-2-1-4-15(18)24(16)28-11-10-27-20-13-22(31)23-17(25(20)32)5-3-7-21(23)30/h3,5,7-9,12-13,27,30H,1-2,4,6,10-11H2,(H,28,29)
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n/an/a 0.720n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman method

J Med Chem 57: 8576-89 (2014)


Article DOI: 10.1021/jm5010804
BindingDB Entry DOI: 10.7270/Q25H7HVD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50028685
PNG
(CHEMBL3356536)
Show SMILES Oc1cccc2C(=O)C(NCCNc3c4CCCCc4nc4cc(Cl)ccc34)=CC(=O)c12 |c:30|
Show InChI InChI=1S/C25H22ClN3O3/c26-14-8-9-16-19(12-14)29-18-6-2-1-4-15(18)24(16)28-11-10-27-20-13-22(31)23-17(25(20)32)5-3-7-21(23)30/h3,5,7-9,12-13,27,30H,1-2,4,6,10-11H2,(H,28,29)
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n/an/a 0.720n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523394
PNG
(CHEMBL4448188)
Show SMILES Clc1ccc2c(NCCCCCC(=O)NCCc3cc4ccccc4[nH]3)c3CCCCc3nc2c1
Show InChI InChI=1S/C29H33ClN4O/c30-21-13-14-24-27(19-21)34-26-11-6-4-9-23(26)29(24)32-16-7-1-2-12-28(35)31-17-15-22-18-20-8-3-5-10-25(20)33-22/h3,5,8,10,13-14,18-19,33H,1-2,4,6-7,9,11-12,15-17H2,(H,31,35)(H,32,34)
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n/an/a 0.730n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50606725
PNG
(CHEMBL5220248)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Nc1cc(cnc1Cl)-c1ccc2ncc(nc2c1)N1CCNCC1
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n/an/a 0.830n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair
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