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BDBM50423758 CHEMBL598994

SMILES: COc1ccc(Nc2ncc3CCc4nc(C)sc4-c3n2)cn1

InChI Key: InChIKey=JILRFQCHFBJCKL-UHFFFAOYSA-N

Data: 3 KI

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 = 50423758   
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 1 (CDK1)


(Homo sapiens (Human))
BDBM50423758
PNG
(CHEMBL598994)
Show SMILES COc1ccc(Nc2ncc3CCc4nc(C)sc4-c3n2)cn1
Show InChI InChI=1S/C16H15N5OS/c1-9-19-12-5-3-10-7-18-16(21-14(10)15(12)23-9)20-11-4-6-13(22-2)17-8-11/h4,6-8H,3,5H2,1-2H3,(H,18,20,21)
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MMDB

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PC cid
PC sid
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Similars

Article
PubMed
78n/an/an/an/an/an/an/an/a



University of St. Andrews

Curated by ChEMBL


Assay Description
inhibition of CDK1/Cyclin B


J Med Chem 53: 2136-45 (2010)


Article DOI: 10.1021/jm901660c
BindingDB Entry DOI: 10.7270/Q2377B0R
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50423758
PNG
(CHEMBL598994)
Show SMILES COc1ccc(Nc2ncc3CCc4nc(C)sc4-c3n2)cn1
Show InChI InChI=1S/C16H15N5OS/c1-9-19-12-5-3-10-7-18-16(21-14(10)15(12)23-9)20-11-4-6-13(22-2)17-8-11/h4,6-8H,3,5H2,1-2H3,(H,18,20,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



University of St. Andrews

Curated by ChEMBL


Assay Description
inhibition of CDK9/CyclinT1


J Med Chem 53: 2136-45 (2010)


Article DOI: 10.1021/jm901660c
BindingDB Entry DOI: 10.7270/Q2377B0R
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (Human))
BDBM50423758
PNG
(CHEMBL598994)
Show SMILES COc1ccc(Nc2ncc3CCc4nc(C)sc4-c3n2)cn1
Show InChI InChI=1S/C16H15N5OS/c1-9-19-12-5-3-10-7-18-16(21-14(10)15(12)23-9)20-11-4-6-13(22-2)17-8-11/h4,6-8H,3,5H2,1-2H3,(H,18,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.10E+3n/an/an/an/an/an/an/an/a



University of St. Andrews

Curated by ChEMBL


Assay Description
inhibition of CDK7/Cyclin H/MAT1


J Med Chem 53: 2136-45 (2010)


Article DOI: 10.1021/jm901660c
BindingDB Entry DOI: 10.7270/Q2377B0R
More data for this
Ligand-Target Pair