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BDBM50102697 (2-Azepan-1-yl-9-isopropyl-9H-purin-6-yl)-(4-methoxy-benzyl)-amine::(2-Azepan-1-yl-9-isopropyl-9H-purin-6-yl)-(4-methoxy-benzyl)-amine(NG38)::CHEMBL76784

SMILES: COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N2CCCCCC2)cc1

InChI Key: InChIKey=VAMQCZGCVYXCRQ-UHFFFAOYSA-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 = 50102697   
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
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50102697
PNG
((2-Azepan-1-yl-9-isopropyl-9H-purin-6-yl)-(4-metho...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N2CCCCCC2)cc1
Show InChI InChI=1S/C22H30N6O/c1-16(2)28-15-24-19-20(23-14-17-8-10-18(29-3)11-9-17)25-22(26-21(19)28)27-12-6-4-5-7-13-27/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,23,25,26)
PDB

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UniProtKB/SwissProt

DrugBank
antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 4.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)


BindingDB Entry DOI: 10.7270/Q25B01SB
More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Mus musculus)
BDBM50102697
PNG
((2-Azepan-1-yl-9-isopropyl-9H-purin-6-yl)-(4-metho...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N2CCCCCC2)cc1
Show InChI InChI=1S/C22H30N6O/c1-16(2)28-15-24-19-20(23-14-17-8-10-18(29-3)11-9-17)25-22(26-21(19)28)27-12-6-4-5-7-13-27/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,23,25,26)
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 500n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay


J Med Chem 44: 2683-6 (2001)


BindingDB Entry DOI: 10.7270/Q28W3CKC
More data for this
Ligand-Target Pair