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BDBM106414 US8586579, 3

SMILES: O[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3nccc4occc34)CC2)CC1

InChI Key: InChIKey=JNSGCKSGQOFGBY-KBQPQWKXNA-N

Data: 3 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 3 hits for monomerid = 106414   
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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM106414
PNG
(US8586579, 3)
Show SMILES O[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3nccc4occc34)CC2)CC1
Show InChI InChI=1/C27H40N4O3/c32-23-7-3-21(4-8-23)19-26(33)29-22-5-1-20(2-6-22)10-13-30-14-16-31(17-15-30)27-24-11-18-34-25(24)9-12-28-27/h9,11-12,18,20-23,32H,1-8,10,13-17,19H2,(H,29,33)/t20-,21-,22-,23-
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

US Patent
8.80n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expr...


US Patent US8586579 (2013)


BindingDB Entry DOI: 10.7270/Q2QV3K55
More data for this
Ligand-Target Pair
D2-like dopamine receptor


(Homo sapiens (Human))
BDBM106414
PNG
(US8586579, 3)
Show SMILES O[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3nccc4occc34)CC2)CC1
Show InChI InChI=1/C27H40N4O3/c32-23-7-3-21(4-8-23)19-26(33)29-22-5-1-20(2-6-22)10-13-30-14-16-31(17-15-30)27-24-11-18-34-25(24)9-12-28-27/h9,11-12,18,20-23,32H,1-8,10,13-17,19H2,(H,29,33)/t20-,21-,22-,23-
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
54.6n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expr...


US Patent US8586579 (2013)


BindingDB Entry DOI: 10.7270/Q2QV3K55
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM106414
PNG
(US8586579, 3)
Show SMILES O[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3nccc4occc34)CC2)CC1
Show InChI InChI=1/C27H40N4O3/c32-23-7-3-21(4-8-23)19-26(33)29-22-5-1-20(2-6-22)10-13-30-14-16-31(17-15-30)27-24-11-18-34-25(24)9-12-28-27/h9,11-12,18,20-23,32H,1-8,10,13-17,19H2,(H,29,33)/t20-,21-,22-,23-
PDB

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UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
1.54E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expr...


US Patent US8586579 (2013)


BindingDB Entry DOI: 10.7270/Q2QV3K55
More data for this
Ligand-Target Pair