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BDBM7517 2,6,9-Trisubstituted purine deriv. 12::2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}-1-phenylethan-1-ol::CHEMBL440717

SMILES: CC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc12

InChI Key: InChIKey=UHNMGPMUDCVDGX-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 4 PDB IDs contain inhibitors having a similarity of 90% to 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 4 hits for monomerid = 7517   
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 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7517
PNG
(2,6,9-Trisubstituted purine deriv. 12 | 2-{[6-(ben...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc12
Show InChI InChI=1S/C23H26N6O/c1-16(2)29-15-26-20-21(24-13-17-9-5-3-6-10-17)27-23(28-22(20)29)25-14-19(30)18-11-7-4-8-12-18/h3-12,15-16,19,30H,13-14H2,1-2H3,(H2,24,25,27,28)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.50E+3n/an/an/an/an/a30



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 7: 1281-93 (1999)


Article DOI: 10.1021/jm061035y
BindingDB Entry DOI: 10.7270/Q23776X6
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM7517
PNG
(2,6,9-Trisubstituted purine deriv. 12 | 2-{[6-(ben...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc12
Show InChI InChI=1S/C23H26N6O/c1-16(2)29-15-26-20-21(24-13-17-9-5-3-6-10-17)27-23(28-22(20)29)25-14-19(30)18-11-7-4-8-12-18/h3-12,15-16,19,30H,13-14H2,1-2H3,(H2,24,25,27,28)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2.30E+3n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against cyclin-dependent kinase 5


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7517
PNG
(2,6,9-Trisubstituted purine deriv. 12 | 2-{[6-(ben...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc12
Show InChI InChI=1S/C23H26N6O/c1-16(2)29-15-26-20-21(24-13-17-9-5-3-6-10-17)27-23(28-22(20)29)25-14-19(30)18-11-7-4-8-12-18/h3-12,15-16,19,30H,13-14H2,1-2H3,(H2,24,25,27,28)
PDB

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UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 6.50E+3n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM7517
PNG
(2,6,9-Trisubstituted purine deriv. 12 | 2-{[6-(ben...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc12
Show InChI InChI=1S/C23H26N6O/c1-16(2)29-15-26-20-21(24-13-17-9-5-3-6-10-17)27-23(28-22(20)29)25-14-19(30)18-11-7-4-8-12-18/h3-12,15-16,19,30H,13-14H2,1-2H3,(H2,24,25,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.30E+3n/an/an/an/an/a30



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 7: 1281-93 (1999)


Article DOI: 10.1021/jm061035y
BindingDB Entry DOI: 10.7270/Q23776X6
More data for this
Ligand-Target Pair