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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50016359   
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
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM530621
PNG
(1-(5-(difluoromethoxy)-2-fluorophenyl)-3-(3-hydrox...)
Show SMILES CC(n1c2cc(ccc2n(-c2cc(OC(F)F)ccc2F)c1=O)C(=O)NC1(C)CS(=O)(=O)C1)C(C)(C)O |(2.68,2.55,;1.65,1.41,;2.13,-.06,;3.59,-.53,;4.92,.24,;6.26,-.53,;6.26,-2.07,;4.92,-2.84,;3.59,-2.07,;2.13,-2.55,;1.65,-4.01,;.14,-4.33,;-.33,-5.8,;-1.84,-6.12,;-2.87,-4.97,;-4.38,-5.29,;-2.39,-3.51,;.7,-6.94,;2.2,-6.62,;2.68,-5.16,;4.19,-4.84,;1.22,-1.3,;-.32,-1.3,;7.59,.24,;7.59,1.78,;8.93,-.53,;10.26,.24,;11.03,-1.1,;9.49,1.57,;10.82,2.34,;10.05,3.67,;12.16,3.11,;11.59,1.01,;.14,1.73,;-.89,.58,;.62,.26,;-.33,3.19,)|
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PC sid
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n/an/a 0.700n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00247
BindingDB Entry DOI: 10.7270/Q2V128TJ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM50594461
PNG
(CHEMBL5202996)
Show SMILES CC(n1c2cc(C(=O)NC3(C)CCS(=O)(=O)CC3)c(F)cc2n(-c2cc(OC(F)(F)F)ccc2F)c1=O)C(C)(C)O |(2.41,-4.44,;3.43,-3.29,;2.95,-1.83,;1.48,-1.37,;.14,-2.14,;-1.2,-1.37,;-2.53,-2.14,;-2.53,-3.68,;-3.86,-1.37,;-5.2,-2.14,;-5.61,-.65,;-6.53,-1.36,;-7.86,-2.12,;-7.88,-3.66,;-8.66,-4.99,;-9.42,-3.65,;-6.54,-4.43,;-5.2,-3.67,;-1.19,.17,;-2.53,.94,;.13,.94,;1.47,.18,;2.93,.66,;3.4,2.12,;4.91,2.45,;5.38,3.92,;6.88,4.24,;7.92,3.1,;9.42,3.43,;7.45,1.64,;9,2.02,;4.34,5.06,;2.83,4.72,;2.37,3.25,;.86,2.92,;3.85,-.58,;5.39,-.57,;4.93,-3.59,;5.42,-5.06,;5.95,-2.44,;6.41,-3.99,)|
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n/an/a 1n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00247
BindingDB Entry DOI: 10.7270/Q2V128TJ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM50594459
PNG
(CHEMBL5179522)
Show SMILES CC(n1c2cc(ccc2n(-c2cc(OC(F)F)ccc2F)c1=O)C(=O)NC1(C)CCS(=O)(=O)CC1)C(C)(C)O |(2.41,-4.44,;3.43,-3.29,;2.95,-1.83,;1.48,-1.37,;.14,-2.14,;-1.2,-1.37,;-1.19,.17,;.13,.94,;1.47,.18,;2.93,.66,;3.4,2.12,;4.91,2.45,;5.38,3.91,;6.88,4.24,;7.92,3.1,;9.42,3.43,;7.45,1.64,;4.34,5.06,;2.83,4.72,;2.37,3.25,;.86,2.92,;3.85,-.58,;5.39,-.57,;-2.53,-2.14,;-2.53,-3.68,;-3.86,-1.37,;-5.2,-2.14,;-5.61,-.65,;-6.53,-1.36,;-7.86,-2.12,;-7.88,-3.66,;-8.66,-4.99,;-9.42,-3.65,;-6.54,-4.43,;-5.2,-3.67,;4.93,-3.59,;5.42,-5.06,;5.95,-2.44,;6.41,-3.99,)|
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PC cid
PC sid
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n/an/a 1.10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00247
BindingDB Entry DOI: 10.7270/Q2V128TJ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM50594462
PNG
(CHEMBL5194578)
Show SMILES CC(n1c2cc(C(=O)NC3(C)CCS(=O)(=O)CC3)c(F)cc2n(-c2cc(OCC(F)F)ccc2F)c1=O)C(C)(C)O |(1.89,-4.44,;2.91,-3.29,;2.43,-1.83,;.96,-1.37,;-.38,-2.14,;-1.72,-1.37,;-3.05,-2.14,;-3.05,-3.68,;-4.38,-1.37,;-5.72,-2.14,;-6.13,-.65,;-7.05,-1.36,;-8.38,-2.12,;-8.4,-3.66,;-9.18,-4.99,;-9.94,-3.65,;-7.06,-4.43,;-5.72,-3.67,;-1.71,.17,;-3.05,.94,;-.38,.94,;.95,.18,;2.41,.66,;2.88,2.12,;4.39,2.45,;4.86,3.92,;6.36,4.24,;7.4,3.1,;8.9,3.43,;9.94,2.29,;9.37,4.9,;3.82,5.06,;2.31,4.72,;1.85,3.25,;.34,2.92,;3.33,-.58,;4.87,-.57,;4.41,-3.59,;4.9,-5.06,;5.44,-2.44,;5.9,-3.99,)|
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PC cid
PC sid
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n/an/a 1.5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00247
BindingDB Entry DOI: 10.7270/Q2V128TJ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM50594460
PNG
(CHEMBL5188169)
Show SMILES CC(n1c2cc(ccc2n(-c2cccc(OC(F)F)c2)c1=O)C(=O)NC1(C)CCS(=O)(=O)CC1)C(C)(C)O
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PC cid
PC sid
UniChem
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n/an/a 1.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00247
BindingDB Entry DOI: 10.7270/Q2V128TJ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM530556
PNG
(1-(3-(difluoromethoxy)phenyl)-3-(4-fluorophenyl)-A...)
Show SMILES CC1(CS(=O)(=O)C1)NC(=O)c1ccc2n(-c3cccc(OC(F)F)c3)c(=O)n(-c3ccc(F)cc3)c2c1
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PC cid
PC sid
UniChem
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n/an/a 1.80n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00247
BindingDB Entry DOI: 10.7270/Q2V128TJ
More data for this
Ligand-Target Pair