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PDB code 2HWP

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
Src Mutant (S345C)

  (286/286 = 100%)
(Gallus gallus (Chicken))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 340n/an/an/an/a7.523



Chemical Genomics Centre of the Max Planck Society



Assay Description
IC50 values were determined with the Z lyte assay system (Invitrogen). The reactions were performed in 384-well small volume plates from Greiner (#7...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Src Mutant (S345C/T338M)

  (285/286 > 99%)
(Gallus gallus (Chicken))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 2.81E+3n/an/an/an/a7.523



Chemical Genomics Centre of the Max Planck Society



Assay Description
IC50 values were determined with the Z lyte assay system (Invitrogen). The reactions were performed in 384-well small volume plates from Greiner (#7...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src

  (280/283 = 99%)
(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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KEGG

UniProtKB/SwissProt

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n/an/a>2.70E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of c-src in by radioactive phosphotransfer assay


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

  (282/283 > 99%)
(Gallus gallus (Chicken))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a>2.70E+4n/an/an/an/an/an/a



Covalution Pharma BV

Curated by ChEMBL


Assay Description
Inhibition of chicken c-Src


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

Similar Ligands in BindingDB*

Found 3 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
Src Mutant (S345C)

  (286/286 = 100%)
(Gallus gallus (Chicken))
BDBM4583
PNG
((2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4...)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
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PubMed
n/an/a 236n/an/an/an/a7.523



Chemical Genomics Centre of the Max Planck Society



Assay Description
IC50 values were determined with the Z lyte assay system (Invitrogen). The reactions were performed in 384-well small volume plates from Greiner (#7...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Src Mutant (S345C/T338M)

  (285/286 > 99%)
(Gallus gallus (Chicken))
BDBM4583
PNG
((2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4...)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
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PubMed
n/an/a 5.71E+3n/an/an/an/a7.523



Chemical Genomics Centre of the Max Planck Society



Assay Description
IC50 values were determined with the Z lyte assay system (Invitrogen). The reactions were performed in 384-well small volume plates from Greiner (#7...


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

  (282/283 > 99%)
(Gallus gallus (Chicken))
BDBM4583
PNG
((2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4...)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
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PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a>2.70E+4n/an/an/an/an/an/a



Covalution Pharma BV

Curated by ChEMBL


Assay Description
Inhibition of chicken c-Src


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