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BDBM6021 6-(3,4-Dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-one::6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one::pyrazolo[3,4-d]pyrimidin-4-one deriv. 22s

SMILES: CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(O)c3)[nH]c(=O)c12

InChI Key: InChIKey=OPRAIFVPXXVXDL-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 6021   
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 4 (CDK4)


(Homo sapiens (Human))
BDBM6021
PNG
(6-(3,4-Dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichloro...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(O)c3)[nH]c(=O)c12
Show InChI InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)
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MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
PDB
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Patents


Similars

Article
PubMed
n/an/a 44n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM6021
PNG
(6-(3,4-Dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichloro...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(O)c3)[nH]c(=O)c12
Show InChI InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)
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MMDB

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KEGG

UniProtKB/SwissProt

DrugBank
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DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM6021
PNG
(6-(3,4-Dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichloro...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(O)c3)[nH]c(=O)c12
Show InChI InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)
PDB

UniProtKB/SwissProt

GoogleScholar
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)