BindingDB logo
myBDB logout

PDB code 2EXC

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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

  (356/356 = 100%)
(Homo sapiens (human))
BDBM50178839
PNG
(CHEMBL202676 | cis-N-(4-(2-(4-fluorophenylamino)py...)
Show SMILES CO[C@H]1CC[C@H](CC1)C(=O)Nc1cc(ccn1)-c1ccnc(Nc2ccc(F)cc2)c1 |wU:5.8,2.1,(17.63,-11.64,;17.64,-10.1,;16.3,-9.32,;14.97,-10.09,;13.64,-9.32,;13.64,-7.78,;14.97,-7,;16.31,-7.78,;12.31,-7.01,;12.31,-5.47,;10.98,-7.78,;9.64,-7.01,;9.64,-5.47,;8.31,-4.7,;6.98,-5.46,;6.97,-7.01,;8.31,-7.78,;8.32,-3.16,;9.65,-2.4,;9.66,-.87,;8.33,-.08,;6.99,-.85,;5.66,-.08,;4.32,-.84,;4.33,-2.38,;2.99,-3.15,;1.66,-2.38,;.32,-3.14,;1.67,-.83,;3,-.07,;6.99,-2.39,)|
Show InChI InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21+
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



AstraZeneca R&D Södertälje

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
c-Jun N-terminal kinase, JNK

  (334/356 = 94%)
(Homo sapiens (human))
BDBM50178839
PNG
(CHEMBL202676 | cis-N-(4-(2-(4-fluorophenylamino)py...)
Show SMILES CO[C@H]1CC[C@H](CC1)C(=O)Nc1cc(ccn1)-c1ccnc(Nc2ccc(F)cc2)c1 |wU:5.8,2.1,(17.63,-11.64,;17.64,-10.1,;16.3,-9.32,;14.97,-10.09,;13.64,-9.32,;13.64,-7.78,;14.97,-7,;16.31,-7.78,;12.31,-7.01,;12.31,-5.47,;10.98,-7.78,;9.64,-7.01,;9.64,-5.47,;8.31,-4.7,;6.98,-5.46,;6.97,-7.01,;8.31,-7.78,;8.32,-3.16,;9.65,-2.4,;9.66,-.87,;8.33,-.08,;6.99,-.85,;5.66,-.08,;4.32,-.84,;4.33,-2.38,;2.99,-3.15,;1.66,-2.38,;.32,-3.14,;1.67,-.83,;3,-.07,;6.99,-2.39,)|
Show InChI InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21+
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 88n/an/an/an/an/an/a



AstraZeneca R&D Södertälje

Curated by ChEMBL


Assay Description
Inhibition of JNK1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10

  (356/356 = 100%)
(Homo sapiens (human))
BDBM50178847
PNG
(CHEMBL203631 | N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-...)
Show SMILES CO[C@H]1CC[C@@H](CC1)C(=O)Nc1cc(ccn1)-c1ccnc(Nc2ccc(F)cc2)c1 |wU:5.8,wD:2.1,(7.68,-6.41,;7.68,-4.87,;6.35,-4.1,;6.35,-2.56,;5.02,-1.78,;3.69,-2.55,;3.68,-4.09,;5.01,-4.86,;2.35,-1.78,;2.35,-.24,;1.02,-2.55,;-.31,-1.79,;-.32,-.24,;-1.65,.53,;-2.98,-.23,;-2.99,-1.78,;-1.65,-2.56,;-1.64,2.06,;-.3,2.82,;-.29,4.36,;-1.63,5.14,;-2.97,4.38,;-4.3,5.15,;-5.63,4.38,;-5.63,2.84,;-6.96,2.08,;-8.3,2.85,;-9.63,2.09,;-8.29,4.4,;-6.95,5.16,;-2.97,2.84,)|
Show InChI InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21-
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
DrugBank
MMDB
PDB
Article
PubMed
n/an/a 235n/an/an/an/an/an/a



AstraZeneca R&D Södertälje

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
c-Jun N-terminal kinase, JNK

  (334/356 = 94%)
(Homo sapiens (human))
BDBM50178847
PNG
(CHEMBL203631 | N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-...)
Show SMILES CO[C@H]1CC[C@@H](CC1)C(=O)Nc1cc(ccn1)-c1ccnc(Nc2ccc(F)cc2)c1 |wU:5.8,wD:2.1,(7.68,-6.41,;7.68,-4.87,;6.35,-4.1,;6.35,-2.56,;5.02,-1.78,;3.69,-2.55,;3.68,-4.09,;5.01,-4.86,;2.35,-1.78,;2.35,-.24,;1.02,-2.55,;-.31,-1.79,;-.32,-.24,;-1.65,.53,;-2.98,-.23,;-2.99,-1.78,;-1.65,-2.56,;-1.64,2.06,;-.3,2.82,;-.29,4.36,;-1.63,5.14,;-2.97,4.38,;-4.3,5.15,;-5.63,4.38,;-5.63,2.84,;-6.96,2.08,;-8.3,2.85,;-9.63,2.09,;-8.29,4.4,;-6.95,5.16,;-2.97,2.84,)|
Show InChI InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21-
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 1.28E+3n/an/an/an/an/an/a



AstraZeneca R&D Södertälje

Curated by ChEMBL


Assay Description
Inhibition of JNK1


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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output