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Compile Data Set for Download or QSAR

Found 131 hits Enz. Inhib. hit(s) with all data for entry = 11602   
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
PDB
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n/an/a 0.540n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631393
PNG
(US20230348421, Compound 18)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OC(C)(C)C)cc1
PDB
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n/an/a 1.12n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631390
PNG
(US20230348421, Compound 13)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ncc(F)cn2)C2CCN(C)CC2)cc1
PDB
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n/an/a 1.92n/an/an/an/an/an/a


TBA



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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 1.93n/an/an/an/an/an/a


TBA



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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
PDB
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n/an/a 1.95n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
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
PDB
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n/an/a 2.04n/an/an/an/an/an/a


TBA



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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
PDB
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n/an/a 2.05n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631396
PNG
(US20230348421, Compound 21)
Show SMILES CC(C)OCc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
PDB
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n/an/a 2.10n/an/an/an/an/an/a


TBA



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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
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n/an/a 2.11n/an/an/an/an/an/a


TBA



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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 2.17n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631391
PNG
(US20230348421, Compound 14)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ncc(F)cn2)C2CCN(CCCN(C)C)CC2)cc1
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n/an/a 2.17n/an/an/an/an/an/a


TBA



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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 2.23n/an/an/an/an/an/a


TBA



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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 2.35n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631406
PNG
(US20230348421, Compound 45)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OC(CF)CF)cc1
PDB
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n/an/a 2.42n/an/an/an/an/an/a


TBA



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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 2.54n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631430
PNG
(US20230348421, Compound 81)
Show SMILES CN1CCC(CC1)N(Cc1ncc(F)cc1F)C(=O)NCc1ccc(OC(C)(C)C)cc1
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n/an/a 2.78n/an/an/an/an/an/a


TBA



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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 3.05n/an/an/an/an/an/a


TBA



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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 3.13n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631409
PNG
(US20230348421, Compound 48)
Show SMILES CCN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc2OC(C)(C)Cc2c1
PDB
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n/an/a 3.14n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631418
PNG
(US20230348421, Compound 61)
Show SMILES CN1CCC(CC1)N(Cc1ncc(F)cc1F)C(=O)NCc1ccc2OC(C)(C)Cc2c1
PDB
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n/an/a 3.32n/an/an/an/an/an/a


TBA



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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
PDB
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n/an/a 3.49n/an/an/an/an/an/a


TBA



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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
PDB
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n/an/a 3.78n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631410
PNG
(US20230348421, Compound 49)
Show SMILES CCOc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCN(C)CC2)cc1
PDB
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n/an/a 4.10n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631407
PNG
(US20230348421, Compound 46)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc2OCCc2c1
PDB
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n/an/a 4.15n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631435
PNG
(US20230348421, Compound 93)
Show SMILES CN1CCC(CC1)N(Cc1ncc(F)cc1F)C(=O)NCc1ccc(OCCC(F)F)cc1
PDB
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n/an/a 4.26n/an/an/an/an/an/a


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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
PDB
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n/an/a 4.29n/an/an/an/an/an/a


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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
PDB
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n/an/a 4.29n/an/an/an/an/an/a


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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
PDB
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n/an/a 4.64n/an/an/an/an/an/a


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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
PDB
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n/an/a 4.70n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631437
PNG
(US20230348421, Compound 95)
Show SMILES CN1CCC(CC1)N(Cc1ncc(F)cc1F)C(=O)NCc1ccc(OCCCC(F)F)cc1
PDB
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n/an/a 5.13n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631397
PNG
(US20230348421, Compound 23)
Show SMILES CC1(C)Cc2cc(CNC(=O)N(Cc3ccc(F)cn3)C3CCNCC3)ccc2O1
PDB
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n/an/a 5.64n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631393
PNG
(US20230348421, Compound 18)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OC(C)(C)C)cc1
PDB
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n/an/a 5.75n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631414
PNG
(US20230348421, Compound 56)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cc1)C(=O)NCc1ccc(OCCF)cc1
PDB
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n/an/a 5.77n/an/an/an/an/an/a


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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
PDB
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n/an/a 6.01n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631397
PNG
(US20230348421, Compound 23)
Show SMILES CC1(C)Cc2cc(CNC(=O)N(Cc3ccc(F)cn3)C3CCNCC3)ccc2O1
PDB
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n/an/a 6.02n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631415
PNG
(US20230348421, Compound 57)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cc1)C(=O)NCc1ccc(OCC(F)F)cc1
PDB
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n/an/a 6.41n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631428
PNG
(US20230348421, Compound 77)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1cc2CC(C)(C)Oc2c(Br)c1
PDB
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n/an/a 6.44n/an/an/an/an/an/a


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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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PC sid
UniChem
n/an/a 6.54n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631428
PNG
(US20230348421, Compound 77)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1cc2CC(C)(C)Oc2c(Br)c1
PDB
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PC sid
UniChem
n/an/a 6.59n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631399
PNG
(US20230348421, Compound 25)
Show SMILES CC(C)C(O)Cc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
PDB
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UniChem
n/an/a 6.73n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631415
PNG
(US20230348421, Compound 57)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cc1)C(=O)NCc1ccc(OCC(F)F)cc1
PDB
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n/an/a 6.83n/an/an/an/an/an/a


TBA



Citation and Details
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
PDB
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n/an/a 6.86n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631394
PNG
(US20230348421, Compound 19)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)nc1
PDB
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n/an/a 6.94n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631406
PNG
(US20230348421, Compound 45)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OC(CF)CF)cc1
PDB
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PC sid
UniChem
n/an/a 7.04n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631410
PNG
(US20230348421, Compound 49)
Show SMILES CCOc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCN(C)CC2)cc1
PDB
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PC sid
UniChem
n/an/a 7.30n/an/an/an/an/an/a


TBA



Citation and Details
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
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
n/an/a 7.59n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631432
PNG
(US20230348421, Compound 89)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc2OC(Cc2c1)C(F)(F)F
PDB
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PC sid
UniChem
n/an/a 7.72n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631421
PNG
(US20230348421, Compound 65)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cc1)C(=O)NCc1ccc(OCC(F)(F)F)cc1
PDB
MMDB

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UniProtKB/SwissProt

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PC sid
UniChem
n/an/a 7.98n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631423
PNG
(US20230348421, Compound 70)
Show SMILES CCN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCC(F)(F)F)cc1
PDB
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PC sid
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n/an/a 8.09n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM631426
PNG
(US20230348421, Compound 75)
Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cc1F)C(=O)NCc1ccc(OCCF)cc1
PDB
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PC sid
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n/an/a 8.35n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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