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BDBM50024318 CHEMBL2112976

SMILES: [H][C@@]12CNc3cc(OC)c(OC)cc3C1=NO[C@H]2CN1CCN(Cc2ccc3ccccc3c2)CC1

InChI Key: InChIKey=UYRONJVHVBKEPX-HOFKKMOUSA-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 = 50024318   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50024318
PNG
(CHEMBL2112976)
Show SMILES COc1cc2NC[C@H]3[C@H](CN4CCN(Cc5ccc6ccccc6c5)CC4)ON=C3c2cc1OC
Show InChI InChI=1S/C28H32N4O3/c1-33-25-14-22-24(15-26(25)34-2)29-16-23-27(35-30-28(22)23)18-32-11-9-31(10-12-32)17-19-7-8-20-5-3-4-6-21(20)13-19/h3-8,13-15,23,27,29H,9-12,16-18H2,1-2H3/t23-,27-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.5n/an/an/an/an/an/an/an/a



Janssen-Cilag S.A.

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50024318
PNG
(CHEMBL2112976)
Show SMILES COc1cc2NC[C@H]3[C@H](CN4CCN(Cc5ccc6ccccc6c5)CC4)ON=C3c2cc1OC
Show InChI InChI=1S/C28H32N4O3/c1-33-25-14-22-24(15-26(25)34-2)29-16-23-27(35-30-28(22)23)18-32-11-9-31(10-12-32)17-19-7-8-20-5-3-4-6-21(20)13-19/h3-8,13-15,23,27,29H,9-12,16-18H2,1-2H3/t23-,27-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
12n/an/an/an/an/an/an/an/a



Janssen-Cilag S.A.

Curated by ChEMBL


Assay Description
Binding affinity for alpha-2C adrenergic receptor


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50024318
PNG
(CHEMBL2112976)
Show SMILES COc1cc2NC[C@H]3[C@H](CN4CCN(Cc5ccc6ccccc6c5)CC4)ON=C3c2cc1OC
Show InChI InChI=1S/C28H32N4O3/c1-33-25-14-22-24(15-26(25)34-2)29-16-23-27(35-30-28(22)23)18-32-11-9-31(10-12-32)17-19-7-8-20-5-3-4-6-21(20)13-19/h3-8,13-15,23,27,29H,9-12,16-18H2,1-2H3/t23-,27-/m0/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
74n/an/an/an/an/an/an/an/a



Janssen-Cilag S.A.

Curated by ChEMBL


Assay Description
Binding affinity for alpha-2A adrenergic receptor


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair