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BDBM50363645 DEBROMOHYMENIALDISINE

SMILES: NC1=NC(C(=O)N1)=C1CCNC(=O)c2[nH]ccc12

InChI Key: InChIKey=JYRJOQGKGMHTOO-UHFFFAOYSA-N

Data: 8 IC50

PDB links: 4 PDB IDs match 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 8 hits for monomerid = 50363645   
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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50363645
PNG
(DEBROMOHYMENIALDISINE)
Show SMILES NC1=NC(C(=O)N1)=C1CCNC(=O)c2[nH]ccc12 |w:7.8,t:1|
Show InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50363645
PNG
(DEBROMOHYMENIALDISINE)
Show SMILES NC1=NC(C(=O)N1)=C1CCNC(=O)c2[nH]ccc12 |w:7.8,t:1|
Show InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)
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n/an/a 725n/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Inhibition of human CHK1 using STK1 as substrate after 10 mins by HTRF assay


Bioorg Med Chem 20: 1475-81 (2012)


Article DOI: 10.1016/j.bmc.2011.12.054
BindingDB Entry DOI: 10.7270/Q20865RK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50363645
PNG
(DEBROMOHYMENIALDISINE)
Show SMILES NC1=NC(C(=O)N1)=C1CCNC(=O)c2[nH]ccc12 |w:7.8,t:1|
Show InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)
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n/an/a 183n/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Inhibition of human Chk2 using STK1 as substrate after 10 mins by HTRF assay


Bioorg Med Chem 20: 1475-81 (2012)


Article DOI: 10.1016/j.bmc.2011.12.054
BindingDB Entry DOI: 10.7270/Q20865RK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50363645
PNG
(DEBROMOHYMENIALDISINE)
Show SMILES NC1=NC(C(=O)N1)=C1CCNC(=O)c2[nH]ccc12 |w:7.8,t:1|
Show InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)
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n/an/a 725n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50363645
PNG
(DEBROMOHYMENIALDISINE)
Show SMILES NC1=NC(C(=O)N1)=C1CCNC(=O)c2[nH]ccc12 |w:7.8,t:1|
Show InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of MEK1 phosphorylation by activated human recombinant Raf


J Med Chem 45: 529-32 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50363645
PNG
(DEBROMOHYMENIALDISINE)
Show SMILES NC1=NC(C(=O)N1)=C1CCNC(=O)c2[nH]ccc12 |w:7.8,t:1|
Show InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)
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n/an/a 3.50E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Chk2


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk2


(Homo sapiens (Human))
BDBM50363645
PNG
(DEBROMOHYMENIALDISINE)
Show SMILES NC1=NC(C(=O)N1)=C1CCNC(=O)c2[nH]ccc12 |w:7.8,t:1|
Show InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)
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n/an/a 183n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50363645
PNG
(DEBROMOHYMENIALDISINE)
Show SMILES NC1=NC(C(=O)N1)=C1CCNC(=O)c2[nH]ccc12 |w:7.8,t:1|
Show InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)
PDB
MMDB

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n/an/a 824n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1


J Med Chem 45: 529-32 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair