BindingDB logo
myBDB logout

BDBM11460 2,6,9-trisubstituted adenine derivative::2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentyl-9H-purine-2,6-diamine::2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9-CYCLOPENTYLPURINE::H717

SMILES: N[C@H]1CC[C@@H](CC1)Nc1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1

InChI Key: InChIKey=JTVILUUAQWQWBK-IYARVYRRSA-N

Data: 4 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 4 hits for monomerid = 11460   
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))
BDBM11460
PNG
(2,6,9-trisubstituted adenine derivative | 2-N-(4-a...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 52n/an/an/an/an/an/a



Palack£ University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK1


J Med Chem 56: 6234-47 (2013)


Article DOI: 10.1021/jm4006884
BindingDB Entry DOI: 10.7270/Q2FX7BVZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM11460
PNG
(2,6,9-trisubstituted adenine derivative | 2-N-(4-a...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 52n/an/an/an/a8.030



Lawrence Berkeley National Laboratory



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 0.5 uM ATP/ [gamma-33P] ATP. Af...


J Med Chem 44: 524-30 (2001)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2Q23XGD
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM11460
PNG
(2,6,9-trisubstituted adenine derivative | 2-N-(4-a...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 3.60E+3n/an/an/an/a7.530



Lawrence Berkeley National Laboratory



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 10 uM ATP/[gamma-33P] ATP, and capturing the 33-P labeled reaction products on GSH-Se...


J Med Chem 44: 524-30 (2001)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2Q23XGD
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM11460
PNG
(2,6,9-trisubstituted adenine derivative | 2-N-(4-a...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-
PDB

UniProtKB/SwissProt

GoogleScholar
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 48n/an/an/an/a7.530



Lawrence Berkeley National Laboratory



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 10 uM ATP/[gamma-33P] ATP, and capturing the 33-P labeled reaction products on GSH-Se...


J Med Chem 44: 524-30 (2001)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2Q23XGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)