BindingDB logo
myBDB logout

BDBM50400564 CHEMBL2206242

SMILES: CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12

InChI Key: InChIKey=DPTXJOUVBMUSGY-CYBMUJFWSA-N

Data: 7 EC50

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50400564   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50400564
PNG
(CHEMBL2206242)
Show SMILES CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12
Show InChI InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1
PDB

Reactome pathway

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.06E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Cdk1/cyclin B activity


ACS Med Chem Lett 3: 985-990 (2012)


Article DOI: 10.1021/ml3002083
BindingDB Entry DOI: 10.7270/Q2BC40P0
More data for this
Ligand-Target Pair
Voltage-gated calcium channel


(Homo sapiens (Human))
BDBM50400564
PNG
(CHEMBL2206242)
Show SMILES CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12
Show InChI InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1
Reactome pathway
KEGG

DrugBank
GoogleScholar
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 8.80E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at P/Q-type Cav2.1 expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method


ACS Med Chem Lett 3: 985-990 (2012)


Article DOI: 10.1021/ml3002083
BindingDB Entry DOI: 10.7270/Q2BC40P0
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50400564
PNG
(CHEMBL2206242)
Show SMILES CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12
Show InChI InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1
PDB

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 7.21E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method


ACS Med Chem Lett 3: 985-990 (2012)


Article DOI: 10.1021/ml3002083
BindingDB Entry DOI: 10.7270/Q2BC40P0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50400564
PNG
(CHEMBL2206242)
Show SMILES CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12
Show InChI InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>2.00E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human MAPK1


ACS Med Chem Lett 3: 985-990 (2012)


Article DOI: 10.1021/ml3002083
BindingDB Entry DOI: 10.7270/Q2BC40P0
More data for this
Ligand-Target Pair
Voltage-gated calcium channel


(Homo sapiens (Human))
BDBM50400564
PNG
(CHEMBL2206242)
Show SMILES CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12
Show InChI InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at L-type Cav1.3 expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method


ACS Med Chem Lett 3: 985-990 (2012)


Article DOI: 10.1021/ml3002083
BindingDB Entry DOI: 10.7270/Q2BC40P0
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50400564
PNG
(CHEMBL2206242)
Show SMILES CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12
Show InChI InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>2.00E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human MLCK


ACS Med Chem Lett 3: 985-990 (2012)


Article DOI: 10.1021/ml3002083
BindingDB Entry DOI: 10.7270/Q2BC40P0
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50400564
PNG
(CHEMBL2206242)
Show SMILES CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12
Show InChI InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
antibodypedia
GoogleScholar
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 3.03E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Cdk5/p35 activity


ACS Med Chem Lett 3: 985-990 (2012)


Article DOI: 10.1021/ml3002083
BindingDB Entry DOI: 10.7270/Q2BC40P0
More data for this
Ligand-Target Pair