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SMILES: Cc1cnc(CC(=O)N[C@H]2CC[C@](F)(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)o1

InChI Key: InChIKey=RFWMMUCBGJUDDD-MIRVZWSXSA-N

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 4 hits for monomerid = 476809   
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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM476809
PNG
(US10870660, Compound III-266 | US11345716, Compoun...)
Show SMILES Cc1cnc(CC(=O)N[C@H]2CC[C@](F)(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)o1 |r,wU:12.13,wD:9.8,12.12,(13.11,2.59,;11.57,2.59,;10.67,1.34,;9.2,1.82,;9.2,3.36,;7.87,4.13,;6.53,3.36,;6.53,1.82,;5.2,4.13,;3.87,3.36,;2.53,4.13,;1.2,3.36,;1.2,1.82,;1.2,.28,;-.13,1.05,;-1.47,1.82,;-2.8,1.05,;-4.07,1.92,;-5.55,1.46,;-6.11,.03,;-7.62,-.29,;-7.78,-1.82,;-9.11,-2.59,;-10.44,-1.82,;-11.78,-2.59,;-11.78,-4.13,;-13.11,-1.82,;-13.11,-3.36,;-6.37,-2.45,;-5.34,-1.3,;-3.82,-1.53,;-2.69,-.48,;2.53,1.05,;3.87,1.82,;10.67,3.84,)|
Show InChI InChI=1S/C23H30F4N4O3S/c1-15-13-28-20(34-15)12-19(32)29-16-2-6-22(24,7-3-16)8-11-31-9-4-17-18(5-10-31)35-21(30-17)33-14-23(25,26)27/h13,16H,2-12,14H2,1H3,(H,29,32)/t16-,22+
PDB

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antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.150n/an/an/an/an/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...


US Patent US10870660 (2020)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM476809
PNG
(US10870660, Compound III-266 | US11345716, Compoun...)
Show SMILES Cc1cnc(CC(=O)N[C@H]2CC[C@](F)(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)o1 |r,wU:12.13,wD:9.8,12.12,(13.11,2.59,;11.57,2.59,;10.67,1.34,;9.2,1.82,;9.2,3.36,;7.87,4.13,;6.53,3.36,;6.53,1.82,;5.2,4.13,;3.87,3.36,;2.53,4.13,;1.2,3.36,;1.2,1.82,;1.2,.28,;-.13,1.05,;-1.47,1.82,;-2.8,1.05,;-4.07,1.92,;-5.55,1.46,;-6.11,.03,;-7.62,-.29,;-7.78,-1.82,;-9.11,-2.59,;-10.44,-1.82,;-11.78,-2.59,;-11.78,-4.13,;-13.11,-1.82,;-13.11,-3.36,;-6.37,-2.45,;-5.34,-1.3,;-3.82,-1.53,;-2.69,-.48,;2.53,1.05,;3.87,1.82,;10.67,3.84,)|
Show InChI InChI=1S/C23H30F4N4O3S/c1-15-13-28-20(34-15)12-19(32)29-16-2-6-22(24,7-3-16)8-11-31-9-4-17-18(5-10-31)35-21(30-17)33-14-23(25,26)27/h13,16H,2-12,14H2,1H3,(H,29,32)/t16-,22+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
0.150n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM476809
PNG
(US10870660, Compound III-266 | US11345716, Compoun...)
Show SMILES Cc1cnc(CC(=O)N[C@H]2CC[C@](F)(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)o1 |r,wU:12.13,wD:9.8,12.12,(13.11,2.59,;11.57,2.59,;10.67,1.34,;9.2,1.82,;9.2,3.36,;7.87,4.13,;6.53,3.36,;6.53,1.82,;5.2,4.13,;3.87,3.36,;2.53,4.13,;1.2,3.36,;1.2,1.82,;1.2,.28,;-.13,1.05,;-1.47,1.82,;-2.8,1.05,;-4.07,1.92,;-5.55,1.46,;-6.11,.03,;-7.62,-.29,;-7.78,-1.82,;-9.11,-2.59,;-10.44,-1.82,;-11.78,-2.59,;-11.78,-4.13,;-13.11,-1.82,;-13.11,-3.36,;-6.37,-2.45,;-5.34,-1.3,;-3.82,-1.53,;-2.69,-.48,;2.53,1.05,;3.87,1.82,;10.67,3.84,)|
Show InChI InChI=1S/C23H30F4N4O3S/c1-15-13-28-20(34-15)12-19(32)29-16-2-6-22(24,7-3-16)8-11-31-9-4-17-18(5-10-31)35-21(30-17)33-14-23(25,26)27/h13,16H,2-12,14H2,1H3,(H,29,32)/t16-,22+
PDB

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PC cid
PC sid
UniChem
>1.80E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM476809
PNG
(US10870660, Compound III-266 | US11345716, Compoun...)
Show SMILES Cc1cnc(CC(=O)N[C@H]2CC[C@](F)(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)o1 |r,wU:12.13,wD:9.8,12.12,(13.11,2.59,;11.57,2.59,;10.67,1.34,;9.2,1.82,;9.2,3.36,;7.87,4.13,;6.53,3.36,;6.53,1.82,;5.2,4.13,;3.87,3.36,;2.53,4.13,;1.2,3.36,;1.2,1.82,;1.2,.28,;-.13,1.05,;-1.47,1.82,;-2.8,1.05,;-4.07,1.92,;-5.55,1.46,;-6.11,.03,;-7.62,-.29,;-7.78,-1.82,;-9.11,-2.59,;-10.44,-1.82,;-11.78,-2.59,;-11.78,-4.13,;-13.11,-1.82,;-13.11,-3.36,;-6.37,-2.45,;-5.34,-1.3,;-3.82,-1.53,;-2.69,-.48,;2.53,1.05,;3.87,1.82,;10.67,3.84,)|
Show InChI InChI=1S/C23H30F4N4O3S/c1-15-13-28-20(34-15)12-19(32)29-16-2-6-22(24,7-3-16)8-11-31-9-4-17-18(5-10-31)35-21(30-17)33-14-23(25,26)27/h13,16H,2-12,14H2,1H3,(H,29,32)/t16-,22+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
>1.80E+3n/an/an/an/an/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...


US Patent US10870660 (2020)

More data for this
Ligand-Target Pair