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BDBM50358214 CHEMBL454617

SMILES: CC[C@H](CO)Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1

InChI Key: InChIKey=LAJPWWATQVPFEQ-CYBMUJFWSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50358214   
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 7 (CDK7)


(Homo sapiens (Human))
BDBM50358214
PNG
(CHEMBL454617)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C18H25N7O/c1-4-13(10-26)22-18-23-16(20-9-14-7-5-6-8-19-14)15-17(24-18)25(11-21-15)12(2)3/h5-8,11-13,26H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t13-/m1/s1
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Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CDK7/cyclin H


Bioorg Med Chem 19: 6949-65 (2011)


Article DOI: 10.1016/j.bmc.2011.08.051
BindingDB Entry DOI: 10.7270/Q2NP24V1
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Sus scrofa)
BDBM50358214
PNG
(CHEMBL454617)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C18H25N7O/c1-4-13(10-26)22-18-23-16(20-9-14-7-5-6-8-19-14)15-17(24-18)25(11-21-15)12(2)3/h5-8,11-13,26H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t13-/m1/s1
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Article
PubMed
n/an/a 1.45E+4n/an/an/an/an/an/a



Universite Paris-Descartes

Curated by ChEMBL


Assay Description
Inhibition of pig brain GSK3alpha/beta


J Med Chem 51: 5229-42 (2008)


Article DOI: 10.1021/jm800109e
BindingDB Entry DOI: 10.7270/Q2DB84PF
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50358214
PNG
(CHEMBL454617)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C18H25N7O/c1-4-13(10-26)22-18-23-16(20-9-14-7-5-6-8-19-14)15-17(24-18)25(11-21-15)12(2)3/h5-8,11-13,26H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t13-/m1/s1
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Article
PubMed
n/an/a 3.90E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Bioorg Med Chem 19: 6949-65 (2011)


Article DOI: 10.1016/j.bmc.2011.08.051
BindingDB Entry DOI: 10.7270/Q2NP24V1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50358214
PNG
(CHEMBL454617)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C18H25N7O/c1-4-13(10-26)22-18-23-16(20-9-14-7-5-6-8-19-14)15-17(24-18)25(11-21-15)12(2)3/h5-8,11-13,26H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t13-/m1/s1
PDB
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NCI pathway
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Article
PubMed
n/an/a 9.50E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of ERK2


Bioorg Med Chem 19: 6949-65 (2011)


Article DOI: 10.1016/j.bmc.2011.08.051
BindingDB Entry DOI: 10.7270/Q2NP24V1
More data for this
Ligand-Target Pair