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BDBM254816 US9487554, 3

SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC3(CC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1

InChI Key: InChIKey=ASZNCXZWBADORP-XVTSZCMISA-N

Data: 2 IC50

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

Found 2 hits for monomerid = 254816   
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
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254816
PNG
(US9487554, 3)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC3(CC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C29H31FN2O3/c1-28-9-8-22-21-4-3-18(26(33)32-16-29(10-11-29)27(34)35)12-17(21)2-5-23(22)25(28)7-6-24(28)19-13-20(30)15-31-14-19/h3-4,6,12-15,22-23,25H,2,5,7-11,16H2,1H3,(H,32,33)(H,34,35)/t22-,23-,25+,28-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 10.2n/an/an/an/a7.0n/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254816
PNG
(US9487554, 3)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC3(CC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C29H31FN2O3/c1-28-9-8-22-21-4-3-18(26(33)32-16-29(10-11-29)27(34)35)12-17(21)2-5-23(22)25(28)7-6-24(28)19-13-20(30)15-31-14-19/h3-4,6,12-15,22-23,25H,2,5,7-11,16H2,1H3,(H,32,33)(H,34,35)/t22-,23-,25+,28-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 9.20n/an/an/an/a7.0n/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair