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BDBM50318668 (1R,3S)-5',7-Dichloro-3-methyl-2,3,4,9-tetrahydrospiro[beta-carboline-1,3'-indol]-2'(1'H)-one::CHEMBL1086475

SMILES: C[C@H]1Cc2c([nH]c3cc(Cl)ccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21

InChI Key: InChIKey=TZIGXNATHZDTPE-ZRNGKTOUSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50318668   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50318668
PNG
((1R,3S)-5',7-Dichloro-3-methyl-2,3,4,9-tetrahydros...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)ccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H15Cl2N3O/c1-9-6-13-12-4-2-11(21)8-16(12)22-17(13)19(24-9)14-7-10(20)3-5-15(14)23-18(19)25/h2-5,7-9,22,24H,6H2,1H3,(H,23,25)/t9-,19+/m0/s1
PDB
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318668
PNG
((1R,3S)-5',7-Dichloro-3-methyl-2,3,4,9-tetrahydros...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)ccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H15Cl2N3O/c1-9-6-13-12-4-2-11(21)8-16(12)22-17(13)19(24-9)14-7-10(20)3-5-15(14)23-18(19)25/h2-5,7-9,22,24H,6H2,1H3,(H,23,25)/t9-,19+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.11E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair