BindingDB logo
myBDB logout

BDBM50384649 CHEMBL2037017

SMILES: O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1

InChI Key: InChIKey=WRGSHXQBWJUKQD-UHFFFAOYSA-N

Data: 3 IC50  1 Kd  2 EC50

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 6 hits for monomerid = 50384649   
Target
(Institution)
LigandTarget
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)
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
n/an/an/an/a 1.00E+4n/an/an/an/a


TBA

Assay Description
Inhibition of CHK1 in human U2OS cells pretreated with hydroxyurea assessed as gamma-H2AX level after 2 hrs by immunofluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
n/an/a 75n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 75n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
MMDB

NCI pathway
KEGG

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

Similars

AffyNet 
Article
n/an/a 210n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Cyclin E/CDK2 expressed in Sf9 cells using [33gamma]ATP after 1 hr by liquid scintillation counter


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/an/an/a 1.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
n/an/an/a<100n/an/an/an/an/a


TBA

Assay Description
Binding affinity to CHK1 by affinity-selection-mass spectrophotometry assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)