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PDB code 5D12

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
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
Proto-oncogene tyrosine-protein kinase Src

  (279/283 = 99%)
(Homo sapiens (Human))
BDBM50111470
PNG
(CHEMBL1232944)
Show SMILES C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C20H16N6O/c1-2-18(27)22-14-8-9-15-16(12-14)23-19(13-6-4-3-5-7-13)25-20(15)24-17-10-11-21-26-17/h2-12H,1H2,(H,22,27)(H2,21,23,24,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 43n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of cSrc T338M/S345C mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay


J Med Chem 58: 6844-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01082
BindingDB Entry DOI: 10.7270/Q2WM1G59
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src

  (279/283 = 99%)
(Homo sapiens (Human))
BDBM50111470
PNG
(CHEMBL1232944)
Show SMILES C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C20H16N6O/c1-2-18(27)22-14-8-9-15-16(12-14)23-19(13-6-4-3-5-7-13)25-20(15)24-17-10-11-21-26-17/h2-12H,1H2,(H,22,27)(H2,21,23,24,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 65n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of cSrc T338M mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay


J Med Chem 58: 6844-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01082
BindingDB Entry DOI: 10.7270/Q2WM1G59
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src

  (279/283 = 99%)
(Homo sapiens (Human))
BDBM50111470
PNG
(CHEMBL1232944)
Show SMILES C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C20H16N6O/c1-2-18(27)22-14-8-9-15-16(12-14)23-19(13-6-4-3-5-7-13)25-20(15)24-17-10-11-21-26-17/h2-12H,1H2,(H,22,27)(H2,21,23,24,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 211n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of wild type cSrc (251 to 533 residues) (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay


J Med Chem 58: 6844-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01082
BindingDB Entry DOI: 10.7270/Q2WM1G59
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