BindingDB logo
myBDB logout

null

SMILES: FC(F)COc1nc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc4CC(=O)Nc34)CCc2s1

InChI Key: InChIKey=SDPSCMJWIDFOEZ-SAABIXHNSA-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 = 476816   
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))
BDBM476816
PNG
(US10870660, Compound III-280 | US11345716, Compoun...)
Show SMILES FC(F)COc1nc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc4CC(=O)Nc34)CCc2s1 |r,wU:13.12,wD:16.19,(-11.13,-5.29,;-11.13,-3.75,;-12.47,-2.98,;-9.8,-2.98,;-8.47,-3.75,;-7.13,-2.98,;-6.97,-1.44,;-5.46,-1.12,;-4.9,.31,;-3.43,.76,;-2.16,-.1,;-.82,.67,;.51,-.1,;1.84,.67,;1.84,2.21,;3.18,2.98,;4.51,2.21,;4.51,.67,;3.18,-.1,;5.84,2.98,;7.18,2.21,;7.18,.67,;8.51,2.98,;8.51,4.52,;9.84,5.29,;11.18,4.52,;11.18,2.98,;12.32,1.95,;11.7,.54,;12.47,-.8,;10.17,.7,;9.84,2.21,;-2.04,-1.64,;-3.17,-2.69,;-4.69,-2.46,;-5.73,-3.6,)|
Show InChI InChI=1S/C26H32F2N4O3S/c27-22(28)15-35-26-30-20-9-12-32(13-10-21(20)36-26)11-8-16-4-6-18(7-5-16)29-25(34)19-3-1-2-17-14-23(33)31-24(17)19/h1-3,16,18,22H,4-15H2,(H,29,34)(H,31,33)/t16-,18-
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.110n/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))
BDBM476816
PNG
(US10870660, Compound III-280 | US11345716, Compoun...)
Show SMILES FC(F)COc1nc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc4CC(=O)Nc34)CCc2s1 |r,wU:13.12,wD:16.19,(-11.13,-5.29,;-11.13,-3.75,;-12.47,-2.98,;-9.8,-2.98,;-8.47,-3.75,;-7.13,-2.98,;-6.97,-1.44,;-5.46,-1.12,;-4.9,.31,;-3.43,.76,;-2.16,-.1,;-.82,.67,;.51,-.1,;1.84,.67,;1.84,2.21,;3.18,2.98,;4.51,2.21,;4.51,.67,;3.18,-.1,;5.84,2.98,;7.18,2.21,;7.18,.67,;8.51,2.98,;8.51,4.52,;9.84,5.29,;11.18,4.52,;11.18,2.98,;12.32,1.95,;11.7,.54,;12.47,-.8,;10.17,.7,;9.84,2.21,;-2.04,-1.64,;-3.17,-2.69,;-4.69,-2.46,;-5.73,-3.6,)|
Show InChI InChI=1S/C26H32F2N4O3S/c27-22(28)15-35-26-30-20-9-12-32(13-10-21(20)36-26)11-8-16-4-6-18(7-5-16)29-25(34)19-3-1-2-17-14-23(33)31-24(17)19/h1-3,16,18,22H,4-15H2,(H,29,34)(H,31,33)/t16-,18-
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
0.110n/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))
BDBM476816
PNG
(US10870660, Compound III-280 | US11345716, Compoun...)
Show SMILES FC(F)COc1nc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc4CC(=O)Nc34)CCc2s1 |r,wU:13.12,wD:16.19,(-11.13,-5.29,;-11.13,-3.75,;-12.47,-2.98,;-9.8,-2.98,;-8.47,-3.75,;-7.13,-2.98,;-6.97,-1.44,;-5.46,-1.12,;-4.9,.31,;-3.43,.76,;-2.16,-.1,;-.82,.67,;.51,-.1,;1.84,.67,;1.84,2.21,;3.18,2.98,;4.51,2.21,;4.51,.67,;3.18,-.1,;5.84,2.98,;7.18,2.21,;7.18,.67,;8.51,2.98,;8.51,4.52,;9.84,5.29,;11.18,4.52,;11.18,2.98,;12.32,1.95,;11.7,.54,;12.47,-.8,;10.17,.7,;9.84,2.21,;-2.04,-1.64,;-3.17,-2.69,;-4.69,-2.46,;-5.73,-3.6,)|
Show InChI InChI=1S/C26H32F2N4O3S/c27-22(28)15-35-26-30-20-9-12-32(13-10-21(20)36-26)11-8-16-4-6-18(7-5-16)29-25(34)19-3-1-2-17-14-23(33)31-24(17)19/h1-3,16,18,22H,4-15H2,(H,29,34)(H,31,33)/t16-,18-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
500n/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))
BDBM476816
PNG
(US10870660, Compound III-280 | US11345716, Compoun...)
Show SMILES FC(F)COc1nc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc4CC(=O)Nc34)CCc2s1 |r,wU:13.12,wD:16.19,(-11.13,-5.29,;-11.13,-3.75,;-12.47,-2.98,;-9.8,-2.98,;-8.47,-3.75,;-7.13,-2.98,;-6.97,-1.44,;-5.46,-1.12,;-4.9,.31,;-3.43,.76,;-2.16,-.1,;-.82,.67,;.51,-.1,;1.84,.67,;1.84,2.21,;3.18,2.98,;4.51,2.21,;4.51,.67,;3.18,-.1,;5.84,2.98,;7.18,2.21,;7.18,.67,;8.51,2.98,;8.51,4.52,;9.84,5.29,;11.18,4.52,;11.18,2.98,;12.32,1.95,;11.7,.54,;12.47,-.8,;10.17,.7,;9.84,2.21,;-2.04,-1.64,;-3.17,-2.69,;-4.69,-2.46,;-5.73,-3.6,)|
Show InChI InChI=1S/C26H32F2N4O3S/c27-22(28)15-35-26-30-20-9-12-32(13-10-21(20)36-26)11-8-16-4-6-18(7-5-16)29-25(34)19-3-1-2-17-14-23(33)31-24(17)19/h1-3,16,18,22H,4-15H2,(H,29,34)(H,31,33)/t16-,18-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
500n/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