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BDBM36338 CID24762168::{4-[2-trans-(4-Amino-cyclohexylamino)-9-benzo[1,3]dioxol-5-yl-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone, 6

SMILES: N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3ccc4OCOc4c3)c2n1

InChI Key: InChIKey=ITNKBCGJSHHANR-AQYVVDRMSA-N

Data: 1 IC50  1 EC50

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 = 36338   
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
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36338
PNG
(CID24762168 | {4-[2-trans-(4-Amino-cyclohexylamino...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3ccc4OCOc4c3)c2n1 |r,wU:4.7,wD:1.0,(-8.67,.89,;-7.34,.12,;-7.34,-1.42,;-6,-2.19,;-4.67,-1.42,;-4.67,.12,;-6,.89,;-3.33,-2.19,;-2,-1.42,;-2,.12,;-.67,.89,;-.67,2.43,;.67,3.2,;2,2.43,;3.33,3.2,;3.33,4.74,;2,5.51,;.67,4.74,;4.67,5.51,;4.67,7.05,;6,4.74,;6,3.2,;7.34,2.43,;8.67,3.2,;8.67,4.74,;7.34,5.51,;.67,.12,;2.13,.59,;3.04,-.65,;2.13,-1.9,;2.9,-3.23,;2.13,-4.57,;2.9,-5.9,;4.44,-5.9,;5.47,-7.05,;6.88,-6.42,;6.72,-4.89,;5.21,-4.57,;4.44,-3.23,;.67,-1.42,;-.67,-2.19,)|
Show InChI InChI=1S/C30H34N8O3/c31-20-6-10-22(11-7-20)34-30-35-27(33-21-8-4-19(5-9-21)29(39)37-14-2-1-3-15-37)26-28(36-30)38(17-32-26)23-12-13-24-25(16-23)41-18-40-24/h4-5,8-9,12-13,16-17,20,22H,1-3,6-7,10-11,14-15,18,31H2,(H2,33,34,35,36)/t20-,22-
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 400n/an/a7.524



The Scripps Research Institute





Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36338
PNG
(CID24762168 | {4-[2-trans-(4-Amino-cyclohexylamino...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3ccc4OCOc4c3)c2n1 |r,wU:4.7,wD:1.0,(-8.67,.89,;-7.34,.12,;-7.34,-1.42,;-6,-2.19,;-4.67,-1.42,;-4.67,.12,;-6,.89,;-3.33,-2.19,;-2,-1.42,;-2,.12,;-.67,.89,;-.67,2.43,;.67,3.2,;2,2.43,;3.33,3.2,;3.33,4.74,;2,5.51,;.67,4.74,;4.67,5.51,;4.67,7.05,;6,4.74,;6,3.2,;7.34,2.43,;8.67,3.2,;8.67,4.74,;7.34,5.51,;.67,.12,;2.13,.59,;3.04,-.65,;2.13,-1.9,;2.9,-3.23,;2.13,-4.57,;2.9,-5.9,;4.44,-5.9,;5.47,-7.05,;6.88,-6.42,;6.72,-4.89,;5.21,-4.57,;4.44,-3.23,;.67,-1.42,;-.67,-2.19,)|
Show InChI InChI=1S/C30H34N8O3/c31-20-6-10-22(11-7-20)34-30-35-27(33-21-8-4-19(5-9-21)29(39)37-14-2-1-3-15-37)26-28(36-30)38(17-32-26)23-12-13-24-25(16-23)41-18-40-24/h4-5,8-9,12-13,16-17,20,22H,1-3,6-7,10-11,14-15,18,31H2,(H2,33,34,35,36)/t20-,22-
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 342n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
More data for this
Ligand-Target Pair