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CHEMBL1082691 (4aR,6aR,12bS)-4,4,6a,12b-Tetramethyl-1,4a,5,6,6a,12,12a,12b-octahydro-2H,4H-6b-aza-benzo[5,6]pentaleno[2,1-b]naphthalen-3-one

SMILES: C[C@@]12CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)C1Cc1cc3ccccc3n21

InChI Key: InChIKey=NEPLKJAINOWIJL-IZZOUOQSSA-N

Data: 1 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match
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Other Databases links: PubChem cid PubChem sid ZINC 0

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50320385    Zinc 0: unavailable per Zinc DB. Zinc 1: purchasable, 2 weeks to supply. Zinc 2: made on demand. Zinc 4: potentially available
Target
(Institution)
LigandTarget
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
6-phospho-1-fructokinase


(Trypanosoma brucei)
CHEMBL1082691
PNG
((4aR,6aR,12bS)-4,4,6a,12b-Tetramethyl-1,4a,5,6,6a,...)
Show SMILES C[C@@]12CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)C1Cc1cc3ccccc3n21
Show InChI InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19?,22-,23+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
ZINC 0

Similars

AffyNet 
Article
PubMed
10000.0n/an/an/an/an/an/an/an/a



University of Yaound£ I

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of Trypanosoma brucei PFK expressed in Escherichia coli using fructose-6-phosphate by spectrophotometry analysis


Citation and Details
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
CHEMBL1082691
PNG
((4aR,6aR,12bS)-4,4,6a,12b-Tetramethyl-1,4a,5,6,6a,...)
Show SMILES C[C@@]12CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)C1Cc1cc3ccccc3n21
Show InChI InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19?,22-,23+/m0/s1
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
ZINC 0

Similars

AffyNet 
Article
PubMed
n/an/a 87000.0n/an/an/an/an/an/a



University of Yaound£ I

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle aldolase


Citation and Details
More data for this
Ligand-Target Pair
6-phospho-1-fructokinase


(Trypanosoma brucei)
CHEMBL1082691
PNG
((4aR,6aR,12bS)-4,4,6a,12b-Tetramethyl-1,4a,5,6,6a,...)
Show SMILES C[C@@]12CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)C1Cc1cc3ccccc3n21
Show InChI InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19?,22-,23+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
ZINC 0

Similars

AffyNet 
Article
PubMed
n/an/a 20000.0n/an/an/an/an/an/a



University of Yaound£ I

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei PFK expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair