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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 581.0
BDBM351717

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM351717
PNG
(N-(4-chloro-3-(1-(3-morpholinopropyl)-1H-1,2,4-tri...)
Show SMILES FC(F)(F)c1ccc2n(CC(=O)Nc3scc(Cl)c3-c3ncn(CCCN4CCOCC4)n3)c(=O)ccc2c1
Show InChI InChI=1S/C25H24ClF3N6O3S/c26-18-14-39-24(22(18)23-30-15-34(32-23)7-1-6-33-8-10-38-11-9-33)31-20(36)13-35-19-4-3-17(25(27,28)29)12-16(19)2-5-21(35)37/h2-5,12,14-15H,1,6-11,13H2,(H,31,36)
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/an/an/a



IMAGO PHARMACEUTICALS, INC.

US Patent


Assay Description
(1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared usi...


US Patent US9796706 (2017)


BindingDB Entry DOI: 10.7270/Q24T6MHK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM351717
PNG
(N-(4-chloro-3-(1-(3-morpholinopropyl)-1H-1,2,4-tri...)
Show SMILES FC(F)(F)c1ccc2n(CC(=O)Nc3scc(Cl)c3-c3ncn(CCCN4CCOCC4)n3)c(=O)ccc2c1
Show InChI InChI=1S/C25H24ClF3N6O3S/c26-18-14-39-24(22(18)23-30-15-34(32-23)7-1-6-33-8-10-38-11-9-33)31-20(36)13-35-19-4-3-17(25(27,28)29)12-16(19)2-5-21(35)37/h2-5,12,14-15H,1,6-11,13H2,(H,31,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/an/an/a



IMAGO PHARMACEUTICALS, INC.

US Patent


Assay Description
(1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared usi...


US Patent US9796706 (2017)


BindingDB Entry DOI: 10.7270/Q24T6MHK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))
BDBM351717
PNG
(N-(4-chloro-3-(1-(3-morpholinopropyl)-1H-1,2,4-tri...)
Show SMILES FC(F)(F)c1ccc2n(CC(=O)Nc3scc(Cl)c3-c3ncn(CCCN4CCOCC4)n3)c(=O)ccc2c1
Show InChI InChI=1S/C25H24ClF3N6O3S/c26-18-14-39-24(22(18)23-30-15-34(32-23)7-1-6-33-8-10-38-11-9-33)31-20(36)13-35-19-4-3-17(25(27,28)29)12-16(19)2-5-21(35)37/h2-5,12,14-15H,1,6-11,13H2,(H,31,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/an/an/a



IMAGO PHARMACEUTICALS, INC.

US Patent


Assay Description
(1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared usi...


US Patent US9796706 (2017)


BindingDB Entry DOI: 10.7270/Q24T6MHK
More data for this
Ligand-Target Pair