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Compile Data Set for Download or QSAR

Found 38 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50016715   
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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596723
PNG
(CHEMBL5205903 | US20230348421, Compound 59)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCC(F)(F)F)cc1
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n/an/a 0.540n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596724
PNG
(CHEMBL5173703)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCCCF)cc1
PDB
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n/an/a 1.90n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596732
PNG
(CHEMBL5200074 | US20230348421, Compound 37)
Show SMILES CC(C)OCc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCN(C)CC2)cc1
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n/an/a 2.10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596721
PNG
(CHEMBL5178732 | US20230348421, Compound 60)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCCF)cc1
PDB
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n/an/a 2.10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596722
PNG
(CHEMBL5172822 | US20230348421, Compound 78)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCC(F)F)cc1
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n/an/a 2.20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596727
PNG
(CHEMBL5198741 | US20230348421, Compound 62)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCCCCF)cc1
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n/an/a 2.40n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596730
PNG
(CHEMBL5184297 | US20230348421, Compound 47)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCC(C)(C)F)cc1
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n/an/a 3.10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596736
PNG
(CHEMBL5197899 | US20230348421, Compound 24)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc2OC(C)(C)Cc2c1
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n/an/a 3.5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596729
PNG
(CHEMBL5189473 | US20230348421, Compound 82)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCCCC(F)(F)F)cc1
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n/an/a 3.80n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596728
PNG
(CHEMBL5175451 | US20230348421, Compound 94)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCCCC(F)F)cc1
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n/an/a 4.30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596725
PNG
(CHEMBL5198919 | US20230348421, Compound 92)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCCC(F)F)cc1
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n/an/a 4.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596726
PNG
(CHEMBL5184906 | US20230348421, Compound 55)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCCC(F)(F)F)cc1
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n/an/a 4.70n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596741
PNG
(CHEMBL5185362 | US20230348421, Compound 26)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCC(F)(F)F)c(F)c1
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n/an/a 6.90n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596718
PNG
(CHEMBL5184703 | US20230348421, Compound 1)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCN(C)CC2)cc1
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n/an/a 8.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596737
PNG
(CHEMBL5191581 | US20230348421, Compound 41)
Show SMILES CC(C)C1Cc2cc(CNC(=O)N(Cc3ccc(F)cn3)C3CCN(C)CC3)ccc2O1
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n/an/a 10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596743
PNG
(CHEMBL5200788 | US20230348421, Compound 66)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCC(F)(F)F)c(Br)c1
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n/an/a 12n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596719
PNG
(CHEMBL5199061 | US20230348421, Compound 91)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)nn2)C2CCN(C)CC2)cc1
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n/an/a 15n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596740
PNG
(CHEMBL5200155 | US20230348421, Compound 99)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc2OC(C)(C)C=Cc2c1 |c:30|
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n/an/a 17n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596733
PNG
(CHEMBL5181432)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(CCC(F)(F)F)cc1
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n/an/a 18n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596738
PNG
(CHEMBL5205849 | US20230348421, Compound 50)
Show SMILES CC(C)c1cc2cc(CNC(=O)N(Cc3ccc(F)cn3)C3CCN(C)CC3)ccc2o1
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n/an/a 21n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596739
PNG
(CHEMBL5194545 | US20230348421, Compound 98)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc2OC(C)(C)CCc2c1
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n/an/a 21n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596735
PNG
(CHEMBL5208211)
Show SMILES CC(C)Cc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCN(C)CC2)cc1
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n/an/a 26n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596744
PNG
(CHEMBL5192882)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCC(F)(F)F)c(c1)C(F)(F)F
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n/an/a 27n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM139370
PNG
(ACP-103 | Nuplazid | Pimavanserin | Pimavanserin h...)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
Show InChI InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
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n/an/a 27n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596731
PNG
(CHEMBL5173149 | US20230348421, Compound 38)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OC(F)(F)C(F)(F)F)cc1
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n/an/a 33n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596720
PNG
(CHEMBL5200635)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ncc(F)cc2F)C2CCN(C)CC2)cc1
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596734
PNG
(CHEMBL5181200 | US20230348421, Compound 52)
Show SMILES CC(C)CCc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCN(C)CC2)cc1
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n/an/a 67n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596714
PNG
(CHEMBL5181824)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(CCN(C)C)CC2)cc1
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n/an/a 75n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596717
PNG
(CHEMBL5194786)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCC(C2)N(C)C)cc1
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596742
PNG
(CHEMBL5188950)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCC(F)(F)F)c(Cl)c1
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596716
PNG
(CHEMBL5188595)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CC(C2)N(C)C)cc1 |(6,6.54,;6,5,;7.33,4.23,;4.67,4.23,;4.67,2.69,;3.33,1.92,;2,2.69,;.67,1.93,;.67,.39,;-.67,-.38,;-2,.39,;-3.33,-.38,;-3.33,-1.92,;-4.67,.39,;-6,-.38,;-6,-1.92,;-4.67,-2.69,;-4.67,-4.23,;-6,-5,;-6,-6.54,;-7.33,-4.24,;-7.33,-2.69,;-4.67,1.93,;-5.77,3.03,;-4.68,4.12,;-3.58,3.01,;-4.68,5.66,;-6.02,6.43,;-3.35,6.43,;2.01,-.39,;3.34,.39,)|
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596715
PNG
(CHEMBL5198862)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(CC(=O)N(C)C)CC2)cc1
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596749
PNG
(CHEMBL5176379)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2c(C)noc2C)C2CCN(C)CC2)cc1
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596748
PNG
(CHEMBL5169670)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2cn[nH]c2)C2CCN(C)CC2)cc1
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596747
PNG
(CHEMBL5201875)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2cccc3[nH]cnc23)C2CCN(C)CC2)cc1
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596746
PNG
(CHEMBL5174421)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2cccc3sccc23)C2CCN(C)CC2)cc1
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596750
PNG
(CHEMBL5179185)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)nc2)C2CCN(C)CC2)cc1
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50596745
PNG
(CHEMBL5193532)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCCC(C2)N(C)C)cc1
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n/an/a>500n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair