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BDBM7514 2,6,9-Trisubstituted purine deriv. 9::[(2S)-1-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]pyrrolidin-2-yl]methanol

SMILES: CC(C)n1cnc2c(NCc3ccccc3)nc(nc12)N1CCC[C@H]1CO

InChI Key: InChIKey=AYNMLENGSDFFOL-INIZCTEOSA-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 = 7514   
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))
BDBM7514
PNG
(2,6,9-Trisubstituted purine deriv. 9 | [(2S)-1-[6-...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(nc12)N1CCC[C@H]1CO |r|
Show InChI InChI=1S/C20H26N6O/c1-14(2)26-13-22-17-18(21-11-15-7-4-3-5-8-15)23-20(24-19(17)26)25-10-6-9-16(25)12-27/h3-5,7-8,13-14,16,27H,6,9-12H2,1-2H3,(H,21,23,24)/t16-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.10E+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))
BDBM7514
PNG
(2,6,9-Trisubstituted purine deriv. 9 | [(2S)-1-[6-...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(nc12)N1CCC[C@H]1CO |r|
Show InChI InChI=1S/C20H26N6O/c1-14(2)26-13-22-17-18(21-11-15-7-4-3-5-8-15)23-20(24-19(17)26)25-10-6-9-16(25)12-27/h3-5,7-8,13-14,16,27H,6,9-12H2,1-2H3,(H,21,23,24)/t16-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
UniChem
PubMed
n/an/a 2.40E+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))
BDBM7514
PNG
(2,6,9-Trisubstituted purine deriv. 9 | [(2S)-1-[6-...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(nc12)N1CCC[C@H]1CO |r|
Show InChI InChI=1S/C20H26N6O/c1-14(2)26-13-22-17-18(21-11-15-7-4-3-5-8-15)23-20(24-19(17)26)25-10-6-9-16(25)12-27/h3-5,7-8,13-14,16,27H,6,9-12H2,1-2H3,(H,21,23,24)/t16-/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
PubMed
n/an/a 2.10E+3n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of cyclin-dependent kinase 1


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))
BDBM7514
PNG
(2,6,9-Trisubstituted purine deriv. 9 | [(2S)-1-[6-...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(nc12)N1CCC[C@H]1CO |r|
Show InChI InChI=1S/C20H26N6O/c1-14(2)26-13-22-17-18(21-11-15-7-4-3-5-8-15)23-20(24-19(17)26)25-10-6-9-16(25)12-27/h3-5,7-8,13-14,16,27H,6,9-12H2,1-2H3,(H,21,23,24)/t16-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.40E+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