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BDBM50432396 CHEMBL2348780

SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO

InChI Key: InChIKey=ZYTXTXAMMDTYDQ-DGEXFFLYSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50432396   
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))
BDBM50432396
PNG
(CHEMBL2348780)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO |r,c:11,17,t:7|
Show InChI InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1
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MCE
PC cid
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PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



ReveraGen BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem 21: 2241-9 (2013)


Article DOI: 10.1016/j.bmc.2013.02.009
BindingDB Entry DOI: 10.7270/Q2639R3C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50432396
PNG
(CHEMBL2348780)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO |r,c:11,17,t:7|
Show InChI InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1
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MCE
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n/an/a>5.00E+4n/an/an/an/an/an/a



ReveraGen BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem 21: 2241-9 (2013)


Article DOI: 10.1016/j.bmc.2013.02.009
BindingDB Entry DOI: 10.7270/Q2639R3C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50432396
PNG
(CHEMBL2348780)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO |r,c:11,17,t:7|
Show InChI InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1
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CHEMBL
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



ReveraGen BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem 21: 2241-9 (2013)


Article DOI: 10.1016/j.bmc.2013.02.009
BindingDB Entry DOI: 10.7270/Q2639R3C
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50432396
PNG
(CHEMBL2348780)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO |r,c:11,17,t:7|
Show InChI InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1
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CHEMBL
MCE
PC cid
PC sid
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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



ReveraGen BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem 21: 2241-9 (2013)


Article DOI: 10.1016/j.bmc.2013.02.009
BindingDB Entry DOI: 10.7270/Q2639R3C
More data for this
Ligand-Target Pair