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Compile Data Set for Download or QSAR

Found 445 hits Enz. Inhib. hit(s) with all data for entry = 11676   
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 7


(Homo sapiens (Human))
BDBM556317
PNG
(US11345702, Table 1.35 | US20230390274, Compound A...)
Show SMILES Clc1cccc(c1)-n1ccc2cc(ccc12)C(=O)N1CCCCC1
PDB

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n/an/a 0.5n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556286
PNG
(US11345702, Table 1.4 | US20230390274, Compound A-...)
Show SMILES O=C(N1CCCCC1)c1cnc2n(ccc2c1)-c1cnccn1
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n/an/a 0.600n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556311
PNG
(US11345702, Table 1.29 | US20230390274, Compound A...)
Show SMILES Clc1cccc(c1)-n1cnc2cc(cnc12)C(=O)N1CCCCC1
PDB

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n/an/a 1.5n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556300
PNG
(US11345702, Table 1.18 | US20230390274, Compound A...)
Show SMILES CCOC(=O)c1nc2cc(ccc2n1-c1cccc(Cl)c1)C(=O)N1CCCCC1 |$;;O;;;;;;;;;;;;;;;;;;;;;;;;;;$|
PDB

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n/an/a 1.80n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556287
PNG
(US11345702, Table 1.5 | US20230390274, Compound A-...)
Show SMILES Oc1ccc(cc1Cl)-n1cnc2cc(ccc12)C(=O)N1CCCCC1
PDB

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n/an/a 2.5n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50445521
PNG
(CHEMBL3103033 | US11345702, Table 1.21 | US2023039...)
Show SMILES Clc1cccc(c1)-n1cnc2cc(ccc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C19H18ClN3O/c20-15-5-4-6-16(12-15)23-13-21-17-11-14(7-8-18(17)23)19(24)22-9-2-1-3-10-22/h4-8,11-13H,1-3,9-10H2
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n/an/a 2.70n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556325
PNG
(US11345702, Table 2.8 | US20230390274, Compound A-...)
Show SMILES Brc1ccccc1OCc1ccc(cc1)C(=O)N1CCCCC1
PDB

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n/an/a 3.10n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556313
PNG
(US11345702, Table 1.31 | US20230390274, Compound A...)
Show SMILES Clc1cccc(c1)-n1nnc2cc(ccc12)C(=O)N1CCCCC1
PDB

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n/an/a 3.10n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556306
PNG
(US11345702, Table 1.24 | US20230390274, Compound A...)
Show SMILES Clc1cccc(c1)-n1cnc2cc(ccc12)C(=O)N1CCCCCC1
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n/an/a 3.20n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556299
PNG
(US11345702, Table 1.17 | US20230390274, Compound A...)
Show SMILES CCOC(=O)Cc1nc2cc(ccc2n1-c1cccc(Cl)c1)C(=O)N1CCCCC1 |$;;O;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
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n/an/a 5.20n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556294
PNG
(US11345702, Table 1.12 | US20230390274, Compound A...)
Show SMILES Cc1nc2cc(ccc2n1-c1cccc(Cl)c1)C(=O)N1CCCCC1
PDB

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n/an/a 5.60n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556298
PNG
(US11345702, Table 1.16 | US20230390274, Compound A...)
Show SMILES Clc1cccc(c1)-c1cnc2cc(ccn12)C(=O)N1CCCCC1
PDB

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n/an/a 5.70n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556316
PNG
(US11345702, Table 1.34 | US20230390274, Compound A...)
Show SMILES Clc1cccc(c1)-n1ncc2cc(ccc12)C(=O)N1CCCCC1
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n/an/a 5.80n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50445514
PNG
(CHEMBL3103040 | US11345702, Table 1.33 | US2023039...)
Show SMILES COc1ccc(cc1)-n1cnc2cc(ccc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C20H21N3O2/c1-25-17-8-6-16(7-9-17)23-14-21-18-13-15(5-10-19(18)23)20(24)22-11-3-2-4-12-22/h5-10,13-14H,2-4,11-12H2,1H3
PDB

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n/an/a 6.40n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556320
PNG
(US11345702, Table 2.3 | US20230390274, Compound A-...)
Show SMILES COc1cc(ccc1COc1ccccc1Cl)C(=O)N1CCCCC1
PDB

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n/an/a 8.5n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556309
PNG
(US11345702, Table 1.27 | US20230390274, Compound A...)
Show SMILES Clc1cn(-c2cccc(Cl)c2)c2ccc(cc12)C(=O)N1CCCCC1
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n/an/a 10.6n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556301
PNG
(US11345702, Table 1.19 | US20230390274, Compound A...)
Show SMILES FC1(F)CCN(CC1)C(=O)c1ccc2n(cnc2c1)-c1cccc(Cl)c1
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n/an/a 12.2n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556311
PNG
(US11345702, Table 1.29 | US20230390274, Compound A...)
Show SMILES Clc1cccc(c1)-n1cnc2cc(cnc12)C(=O)N1CCCCC1
PDB

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n/an/a 12.8n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556322
PNG
(US11345702, Table 2.5 | US20230390274, Compound A-...)
Show SMILES Clc1ccccc1OCc1ccc(cc1)C(=O)N1CCCCC1
PDB

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n/an/a 18.6n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556284
PNG
(US11345702, Table 1.2 | US20230390274, Compound A-...)
Show SMILES COc1ccc(cc1)-n1cnc2cc(cnc12)C(=O)N1CCC(F)CC1
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n/an/a 19.5n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556285
PNG
(US11345702, Table 1.3 | US20230390274, Compound A-...)
Show SMILES COc1ccc(cc1)-n1cnc2cc(cnc12)C(=O)N1CCCCC1
PDB

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n/an/a 20.1n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556307
PNG
(US11345702, Table 1.25 | US20230390274, Compound A...)
Show SMILES Clc1cccc(c1)-n1cnc2cc(ccc12)C(=O)N1CC2CCCC2C1
PDB

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n/an/a 24.9n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556323
PNG
(US11345702, Table 2.6 | US20230390274, Compound A-...)
Show SMILES COc1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1CCCCC1
PDB

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n/an/a 27.1n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556314
PNG
(US11345702, Table 1.32 | US20230390274, Compound A...)
Show SMILES COc1ccc(cc1)-n1cnc2cc(ccc12)C(=O)N1CCC(F)CC1
PDB

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n/an/a 43.7n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556304
PNG
(US11345702, Table 1.22 | US20230390274, Compound A...)
Show SMILES Clc1cccc(c1)-n1cnc2cc(ccc12)C(=O)N1CC2(CCC2)C1
PDB

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n/an/a 43.9n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556290
PNG
(US11345702, Table 1.8 | US20230390274, Compound A-...)
Show SMILES NC(=O)CCc1nc2cc(ccc2n1-c1cccc(Cl)c1)C(=O)N1CCCCC1
PDB

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n/an/a 44.9n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556302
PNG
(US11345702, Table 1.20 | US20230390274, Compound A...)
Show SMILES Clc1cccc(c1)-n1cnc2cc(ccc12)C(=O)N1CC2CCC(C2)C1
PDB

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n/an/a 46.6n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556291
PNG
(US11345702, Table 1.9 | US20230390274, Compound A-...)
Show SMILES COc1ccc(cc1Cl)-n1cnc2cc(ccc12)C(=O)N1CCCCC1 |$;O;;;;;;;;;;;;;;;;;;;;;;;;$|
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n/an/a 47.1n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556312
PNG
(US11345702, Table 1.30 | US20230390274, Compound A...)
Show SMILES Clc1cccc(c1)-c1cnn2cc(cnc12)C(=O)N1CCCCC1
PDB

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n/an/a 49.3n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556283
PNG
(US11345702, Table 1.1 | US20230390274, Compound A-...)
Show SMILES COc1ccc(cc1)-n1cnc2cc(cnc12)C(=O)N1CCC(F)(F)CC1
PDB

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n/an/a 57.4n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556295
PNG
(US11345702, Table 1.13 | US20230390274, Compound A...)
Show SMILES ClC1CCN(C1)C(=O)c1ccc2n(cnc2c1)-c1cccc(Cl)c1
PDB

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n/an/a 64.7n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638769
PNG
(US20230390274, Compound A-55)
Show SMILES Oc1ccc(cn1)-n1ccc2cc(cnc12)C(=O)N1CCC(F)CC1
PDB

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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638771
PNG
(US20230390274, Compound A-60)
Show SMILES FC1CCN(CC1)C(=O)c1cnc2n(cc(Cl)c2c1)-c1cncnc1
PDB

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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638773
PNG
(US20230390274, Compound A-59)
Show SMILES Cn1cc(cn1)-n1cc(Cl)c2cc(cnc12)C(=O)N1CCC(F)CC1
PDB

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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556290
PNG
(US11345702, Table 1.8 | US20230390274, Compound A-...)
Show SMILES NC(=O)CCc1nc2cc(ccc2n1-c1cccc(Cl)c1)C(=O)N1CCCCC1
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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638775
PNG
(US20230390274, Compound A-57)
Show SMILES FC1CCN(CC1)C(=O)c1cnc2n(cc(Cl)c2c1)-c1cccnc1
PDB

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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556291
PNG
(US11345702, Table 1.9 | US20230390274, Compound A-...)
Show SMILES COc1ccc(cc1Cl)-n1cnc2cc(ccc12)C(=O)N1CCCCC1 |$;O;;;;;;;;;;;;;;;;;;;;;;;;$|
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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638779
PNG
(US20230390274, Compound A-61)
Show SMILES COc1ccc(cn1)-n1ccc2cc(cnc12)C(=O)N1CCC(F)CC1
PDB

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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638783
PNG
(US20230390274, Compound A-58)
Show SMILES Cn1cc(cn1)-n1ccc2cc(cnc12)C(=O)N1CCC(F)CC1
PDB

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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556294
PNG
(US11345702, Table 1.12 | US20230390274, Compound A...)
Show SMILES Cc1nc2cc(ccc2n1-c1cccc(Cl)c1)C(=O)N1CCCCC1
PDB

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n/an/a<100n/an/an/an/an/an/a


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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM556295
PNG
(US11345702, Table 1.13 | US20230390274, Compound A...)
Show SMILES ClC1CCN(C1)C(=O)c1ccc2n(cnc2c1)-c1cccc(Cl)c1
PDB

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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638787
PNG
(US20230390274, Compound A-56)
Show SMILES FC1CCN(CC1)C(=O)c1cnc2n(ccc2c1)-c1cccnc1
PDB

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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638789
PNG
(US20230390274, Compound A-53)
Show SMILES FC1CCN(CC1)C(=O)c1cnc2n(ccc2c1)-c1ccncn1
PDB

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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638792
PNG
(US20230390274, Compound A-38)
Show SMILES COc1ccc(nc1)-n1cnc2cc(ccc12)C(=O)N1CCC(F)CC1
PDB

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More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638798
PNG
(US20230390274, Compound A-50)
Show SMILES FC1CCN(CC1)C(=O)c1cnc2n(ccc2c1)-c1cnccn1
PDB

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More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638800
PNG
(US20230390274, Compound A-48)
Show SMILES O=C(N1CCCCC1)c1cnc2n(ccc2c1)-c1cn[nH]c1
PDB

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Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638801
PNG
(US20230390274, Compound A-30)
Show SMILES OC(=O)CCc1nc2cc(ccc2n1-c1cccc(Cl)c1)C(=O)N1CCCCC1
PDB

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More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638802
PNG
(US20230390274, Compound A-43)
Show SMILES O=C(N1CCCCC1)c1cnc2n(ccc2c1)-c1ccncn1
PDB

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More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638803
PNG
(US20230390274, Compound A-29)
Show SMILES CCOC(=O)CCc1nc2cc(ccc2n1-c1cccc(Cl)c1)C(=O)N1CCCCC1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM638804
PNG
(US20230390274, Compound A-91)
Show SMILES Clc1cccc(c1)N1CCCc2cc(ccc12)C(=O)N1CCCCC1
PDB

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Ligand-Target Pair
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