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BDBM50192318 CHEMBL3979523

SMILES: CC(=O)c1ccc(cc1)-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C

InChI Key: InChIKey=HMTJKRFRBLRBNL-BVAGGSTKSA-N

Data: 2 KI  1 IC50

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 = 50192318   
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
Dopamine receptor


(Homo sapiens (Human))
BDBM50192318
PNG
(CHEMBL3979523)
Show SMILES CC(=O)c1ccc(cc1)-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C27H29F3N4OS/c1-18(35)19-4-6-21(7-5-19)24-31-32-25(33(24)2)36-15-3-13-34-14-12-26(17-34)16-23(26)20-8-10-22(11-9-20)27(28,29)30/h4-11,23H,3,12-17H2,1-2H3/t23-,26+/m1/s1
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KEGG

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PC cid
PC sid
UniChem

Similars

Article
PubMed
0.209n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192318
PNG
(CHEMBL3979523)
Show SMILES CC(=O)c1ccc(cc1)-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C27H29F3N4OS/c1-18(35)19-4-6-21(7-5-19)24-31-32-25(33(24)2)36-15-3-13-34-14-12-26(17-34)16-23(26)20-8-10-22(11-9-20)27(28,29)30/h4-11,23H,3,12-17H2,1-2H3/t23-,26+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
447n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192318
PNG
(CHEMBL3979523)
Show SMILES CC(=O)c1ccc(cc1)-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C27H29F3N4OS/c1-18(35)19-4-6-21(7-5-19)24-31-32-25(33(24)2)36-15-3-13-34-14-12-26(17-34)16-23(26)20-8-10-22(11-9-20)27(28,29)30/h4-11,23H,3,12-17H2,1-2H3/t23-,26+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>100n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair