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BDBM50007687 CHEMBL3233416

SMILES: [H][C@]12CCN(CCc3c(C)nc4cc(C)ccn4c3=O)C[C@@]1([H])c1cccc3N(C)CCN2c13

InChI Key: InChIKey=MDKGKTITVZUGQM-XHEJRLEYNA-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 = 50007687   
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))
BDBM50007687
PNG
(CHEMBL3233416)
Show SMILES CN1CCN2[C@H]3CCN(CCc4c(C)nc5cc(C)ccn5c4=O)C[C@H]3c3cccc1c23
Show InChI InChI=1/C26H31N5O/c1-17-7-12-31-24(15-17)27-18(2)19(26(31)32)8-10-29-11-9-22-21(16-29)20-5-4-6-23-25(20)30(22)14-13-28(23)3/h4-7,12,15,21-22H,8-11,13-14,16H2,1-3H3/t21-,22-/s2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
57n/an/an/an/an/an/an/an/a



Intra-Cellular Therapies Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-citalopram from SERT in human platelets after 60 mins by liquid scintillation counting analysis


J Med Chem 57: 2670-82 (2014)


Article DOI: 10.1021/jm401958n
BindingDB Entry DOI: 10.7270/Q27D2WNZ
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM50007687
PNG
(CHEMBL3233416)
Show SMILES CN1CCN2[C@H]3CCN(CCc4c(C)nc5cc(C)ccn5c4=O)C[C@H]3c3cccc1c23
Show InChI InChI=1/C26H31N5O/c1-17-7-12-31-24(15-17)27-18(2)19(26(31)32)8-10-29-11-9-22-21(16-29)20-5-4-6-23-25(20)30(22)14-13-28(23)3/h4-7,12,15,21-22H,8-11,13-14,16H2,1-3H3/t21-,22-/s2
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
702n/an/an/an/an/an/an/an/a



Intra-Cellular Therapies Inc

Curated by ChEMBL


Assay Description
Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells


J Med Chem 57: 2670-82 (2014)


Article DOI: 10.1021/jm401958n
BindingDB Entry DOI: 10.7270/Q27D2WNZ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50007687
PNG
(CHEMBL3233416)
Show SMILES CN1CCN2[C@H]3CCN(CCc4c(C)nc5cc(C)ccn5c4=O)C[C@H]3c3cccc1c23
Show InChI InChI=1/C26H31N5O/c1-17-7-12-31-24(15-17)27-18(2)19(26(31)32)8-10-29-11-9-22-21(16-29)20-5-4-6-23-25(20)30(22)14-13-28(23)3/h4-7,12,15,21-22H,8-11,13-14,16H2,1-3H3/t21-,22-/s2
PDB

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KEGG

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.00E+3n/an/an/an/an/an/an/an/a



Intra-Cellular Therapies Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells


J Med Chem 57: 2670-82 (2014)


Article DOI: 10.1021/jm401958n
BindingDB Entry DOI: 10.7270/Q27D2WNZ
More data for this
Ligand-Target Pair