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BDBM50398452 CHEMBL2179110

SMILES: CCC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12

InChI Key: InChIKey=VZGAHAQWKVTWEF-RAPVPNNWSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer.

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 2 hits for monomerid = 50398452   
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
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50398452
PNG
(CHEMBL2179110)
Show SMILES CCC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C24H30O3/c1-4-5-6-13-27-21-15-17-18-7-8-22(26)24(18,3)12-10-19(17)23(2)11-9-16(25)14-20(21)23/h9,11,14,17-19,21H,4,7-8,10,12-13,15H2,1-3H3/t17-,18-,19-,21+,23+,24-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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DrugBank
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CHEMBL
MMDB
PC cid
PC sid
PDB
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Similars

PDB
Article
PubMed
n/an/a 11.8n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase using [3H]-1beta-androstenedione as substrate after 16 hrs by [3H]-water method


J Med Chem 55: 8464-76 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50398452
PNG
(CHEMBL2179110)
Show SMILES CCC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C24H30O3/c1-4-5-6-13-27-21-15-17-18-7-8-22(26)24(18,3)12-10-19(17)23(2)11-9-16(25)14-20(21)23/h9,11,14,17-19,21H,4,7-8,10,12-13,15H2,1-3H3/t17-,18-,19-,21+,23+,24-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
n/an/a 12n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)