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BDBM263393 US9550741, II-3

SMILES: O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1

InChI Key:

Data: 11 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 263393   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:4.3,wD:7.7,(-7.08,.38,;-7.08,1.92,;-7.08,3.46,;-5.75,2.69,;-4.41,1.92,;-3.08,2.7,;-1.75,1.92,;-1.75,.38,;-.41,-.39,;.92,.38,;2.26,-.39,;2.26,-1.93,;3.59,-2.7,;4.92,-1.93,;4.92,-.39,;3.59,.38,;6.26,-2.7,;6.26,-4.24,;7.72,-4.71,;8.63,-3.47,;10.16,-3.3,;10.78,-1.9,;9.88,-.65,;8.35,-.81,;7.72,-2.22,;-3.08,-.39,;-4.41,.38,;-8.41,2.69,;-8.41,4.23,;-9.88,4.71,;-10.78,3.46,;-9.88,2.22,)|
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0.0620n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:4.3,wD:7.7,(-7.08,.38,;-7.08,1.92,;-7.08,3.46,;-5.75,2.69,;-4.41,1.92,;-3.08,2.7,;-1.75,1.92,;-1.75,.38,;-.41,-.39,;.92,.38,;2.26,-.39,;2.26,-1.93,;3.59,-2.7,;4.92,-1.93,;4.92,-.39,;3.59,.38,;6.26,-2.7,;6.26,-4.24,;7.72,-4.71,;8.63,-3.47,;10.16,-3.3,;10.78,-1.9,;9.88,-.65,;8.35,-.81,;7.72,-2.22,;-3.08,-.39,;-4.41,.38,;-8.41,2.69,;-8.41,4.23,;-9.88,4.71,;-10.78,3.46,;-9.88,2.22,)|
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US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:4.3,wD:7.7,(-7.08,.38,;-7.08,1.92,;-7.08,3.46,;-5.75,2.69,;-4.41,1.92,;-3.08,2.7,;-1.75,1.92,;-1.75,.38,;-.41,-.39,;.92,.38,;2.26,-.39,;2.26,-1.93,;3.59,-2.7,;4.92,-1.93,;4.92,-.39,;3.59,.38,;6.26,-2.7,;6.26,-4.24,;7.72,-4.71,;8.63,-3.47,;10.16,-3.3,;10.78,-1.9,;9.88,-.65,;8.35,-.81,;7.72,-2.22,;-3.08,-.39,;-4.41,.38,;-8.41,2.69,;-8.41,4.23,;-9.88,4.71,;-10.78,3.46,;-9.88,2.22,)|
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0.440n/an/an/an/an/an/a7.7n/a



Shanghai Institute of Pharmaceutical Industry

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US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:4.3,wD:7.7,(-7.08,.38,;-7.08,1.92,;-7.08,3.46,;-5.75,2.69,;-4.41,1.92,;-3.08,2.7,;-1.75,1.92,;-1.75,.38,;-.41,-.39,;.92,.38,;2.26,-.39,;2.26,-1.93,;3.59,-2.7,;4.92,-1.93,;4.92,-.39,;3.59,.38,;6.26,-2.7,;6.26,-4.24,;7.72,-4.71,;8.63,-3.47,;10.16,-3.3,;10.78,-1.9,;9.88,-.65,;8.35,-.81,;7.72,-2.22,;-3.08,-.39,;-4.41,.38,;-8.41,2.69,;-8.41,4.23,;-9.88,4.71,;-10.78,3.46,;-9.88,2.22,)|
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0.440n/an/an/an/an/an/a7.7n/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:4.3,wD:7.7,(-7.08,.38,;-7.08,1.92,;-7.08,3.46,;-5.75,2.69,;-4.41,1.92,;-3.08,2.7,;-1.75,1.92,;-1.75,.38,;-.41,-.39,;.92,.38,;2.26,-.39,;2.26,-1.93,;3.59,-2.7,;4.92,-1.93,;4.92,-.39,;3.59,.38,;6.26,-2.7,;6.26,-4.24,;7.72,-4.71,;8.63,-3.47,;10.16,-3.3,;10.78,-1.9,;9.88,-.65,;8.35,-.81,;7.72,-2.22,;-3.08,-.39,;-4.41,.38,;-8.41,2.69,;-8.41,4.23,;-9.88,4.71,;-10.78,3.46,;-9.88,2.22,)|
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0.490n/an/an/an/an/an/a7.7n/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:4.3,wD:7.7,(-7.08,.38,;-7.08,1.92,;-7.08,3.46,;-5.75,2.69,;-4.41,1.92,;-3.08,2.7,;-1.75,1.92,;-1.75,.38,;-.41,-.39,;.92,.38,;2.26,-.39,;2.26,-1.93,;3.59,-2.7,;4.92,-1.93,;4.92,-.39,;3.59,.38,;6.26,-2.7,;6.26,-4.24,;7.72,-4.71,;8.63,-3.47,;10.16,-3.3,;10.78,-1.9,;9.88,-.65,;8.35,-.81,;7.72,-2.22,;-3.08,-.39,;-4.41,.38,;-8.41,2.69,;-8.41,4.23,;-9.88,4.71,;-10.78,3.46,;-9.88,2.22,)|
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Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:4.3,wD:7.7,(-7.08,.38,;-7.08,1.92,;-7.08,3.46,;-5.75,2.69,;-4.41,1.92,;-3.08,2.7,;-1.75,1.92,;-1.75,.38,;-.41,-.39,;.92,.38,;2.26,-.39,;2.26,-1.93,;3.59,-2.7,;4.92,-1.93,;4.92,-.39,;3.59,.38,;6.26,-2.7,;6.26,-4.24,;7.72,-4.71,;8.63,-3.47,;10.16,-3.3,;10.78,-1.9,;9.88,-.65,;8.35,-.81,;7.72,-2.22,;-3.08,-.39,;-4.41,.38,;-8.41,2.69,;-8.41,4.23,;-9.88,4.71,;-10.78,3.46,;-9.88,2.22,)|
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1.98n/an/an/an/an/an/a7.5n/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:4.3,wD:7.7,(-7.08,.38,;-7.08,1.92,;-7.08,3.46,;-5.75,2.69,;-4.41,1.92,;-3.08,2.7,;-1.75,1.92,;-1.75,.38,;-.41,-.39,;.92,.38,;2.26,-.39,;2.26,-1.93,;3.59,-2.7,;4.92,-1.93,;4.92,-.39,;3.59,.38,;6.26,-2.7,;6.26,-4.24,;7.72,-4.71,;8.63,-3.47,;10.16,-3.3,;10.78,-1.9,;9.88,-.65,;8.35,-.81,;7.72,-2.22,;-3.08,-.39,;-4.41,.38,;-8.41,2.69,;-8.41,4.23,;-9.88,4.71,;-10.78,3.46,;-9.88,2.22,)|
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Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:4.3,wD:7.7,(-7.08,.38,;-7.08,1.92,;-7.08,3.46,;-5.75,2.69,;-4.41,1.92,;-3.08,2.7,;-1.75,1.92,;-1.75,.38,;-.41,-.39,;.92,.38,;2.26,-.39,;2.26,-1.93,;3.59,-2.7,;4.92,-1.93,;4.92,-.39,;3.59,.38,;6.26,-2.7,;6.26,-4.24,;7.72,-4.71,;8.63,-3.47,;10.16,-3.3,;10.78,-1.9,;9.88,-.65,;8.35,-.81,;7.72,-2.22,;-3.08,-.39,;-4.41,.38,;-8.41,2.69,;-8.41,4.23,;-9.88,4.71,;-10.78,3.46,;-9.88,2.22,)|
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2.87n/an/an/an/an/an/a7.4n/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:4.3,wD:7.7,(-7.08,.38,;-7.08,1.92,;-7.08,3.46,;-5.75,2.69,;-4.41,1.92,;-3.08,2.7,;-1.75,1.92,;-1.75,.38,;-.41,-.39,;.92,.38,;2.26,-.39,;2.26,-1.93,;3.59,-2.7,;4.92,-1.93,;4.92,-.39,;3.59,.38,;6.26,-2.7,;6.26,-4.24,;7.72,-4.71,;8.63,-3.47,;10.16,-3.3,;10.78,-1.9,;9.88,-.65,;8.35,-.81,;7.72,-2.22,;-3.08,-.39,;-4.41,.38,;-8.41,2.69,;-8.41,4.23,;-9.88,4.71,;-10.78,3.46,;-9.88,2.22,)|
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2.87n/an/an/an/an/an/a7.4n/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:4.3,wD:7.7,(-7.08,.38,;-7.08,1.92,;-7.08,3.46,;-5.75,2.69,;-4.41,1.92,;-3.08,2.7,;-1.75,1.92,;-1.75,.38,;-.41,-.39,;.92,.38,;2.26,-.39,;2.26,-1.93,;3.59,-2.7,;4.92,-1.93,;4.92,-.39,;3.59,.38,;6.26,-2.7,;6.26,-4.24,;7.72,-4.71,;8.63,-3.47,;10.16,-3.3,;10.78,-1.9,;9.88,-.65,;8.35,-.81,;7.72,-2.22,;-3.08,-.39,;-4.41,.38,;-8.41,2.69,;-8.41,4.23,;-9.88,4.71,;-10.78,3.46,;-9.88,2.22,)|
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4.72n/an/an/an/an/an/a7.4n/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair