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BDBM225322 CS248

SMILES: C[NH+](C)CCNS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1

InChI Key: InChIKey=CZOHIJSWNBOVJE-LGMDPLHJSA-O

Data: 2 Kd  2 Koff  2 Kon

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 6 hits for monomerid = 225322   
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-dependent kinase 2


(Homo sapiens (Human))
BDBM225322
PNG
(CS248)
Show SMILES C[NH+](C)CCNS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C19H22N4O3S/c1-23(2)12-11-21-27(25,26)15-9-7-14(8-10-15)20-13-17-16-5-3-4-6-18(16)22-19(17)24/h3-10,13,20-21H,11-12H2,1-2H3,(H,22,24)/p+1/b17-13-
PDB
MMDB

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PC cid
PC sid
UniChem
D3R
n/an/an/a 840n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM225322
PNG
(CS248)
Show SMILES C[NH+](C)CCNS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C19H22N4O3S/c1-23(2)12-11-21-27(25,26)15-9-7-14(8-10-15)20-13-17-16-5-3-4-6-18(16)22-19(17)24/h3-10,13,20-21H,11-12H2,1-2H3,(H,22,24)/p+1/b17-13-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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PC cid
PC sid
UniChem
D3R
n/an/an/an/an/an/a 7.96E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM225322
PNG
(CS248)
Show SMILES C[NH+](C)CCNS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C19H22N4O3S/c1-23(2)12-11-21-27(25,26)15-9-7-14(8-10-15)20-13-17-16-5-3-4-6-18(16)22-19(17)24/h3-10,13,20-21H,11-12H2,1-2H3,(H,22,24)/p+1/b17-13-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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PC cid
PC sid
UniChem
D3R
n/an/an/an/an/a 0.0797n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM225322
PNG
(CS248)
Show SMILES C[NH+](C)CCNS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C19H22N4O3S/c1-23(2)12-11-21-27(25,26)15-9-7-14(8-10-15)20-13-17-16-5-3-4-6-18(16)22-19(17)24/h3-10,13,20-21H,11-12H2,1-2H3,(H,22,24)/p+1/b17-13-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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PC cid
PC sid
UniChem
D3R
n/an/an/a 1.06E+3n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM225322
PNG
(CS248)
Show SMILES C[NH+](C)CCNS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C19H22N4O3S/c1-23(2)12-11-21-27(25,26)15-9-7-14(8-10-15)20-13-17-16-5-3-4-6-18(16)22-19(17)24/h3-10,13,20-21H,11-12H2,1-2H3,(H,22,24)/p+1/b17-13-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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antibodypedia
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PC cid
PC sid
UniChem
D3R
n/an/an/an/an/an/a 7.84E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM225322
PNG
(CS248)
Show SMILES C[NH+](C)CCNS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C19H22N4O3S/c1-23(2)12-11-21-27(25,26)15-9-7-14(8-10-15)20-13-17-16-5-3-4-6-18(16)22-19(17)24/h3-10,13,20-21H,11-12H2,1-2H3,(H,22,24)/p+1/b17-13-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
D3R
n/an/an/an/an/a 0.0600n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair