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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50031457   
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


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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PubMed
n/an/a 0.600n/an/an/an/an/an/a



Schering-Plough

Curated by ChEMBL


Assay Description
Inhibition of Src


J Med Chem 53: 1413-37 (2010)


Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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PubMed
n/an/a 3.80n/an/an/an/an/an/a



Schering-Plough

Curated by ChEMBL


Assay Description
Inhibition of Src


J Med Chem 53: 1413-37 (2010)


Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50313645
PNG
(1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H...)
Show SMILES Nc1ncnc2n(nc(-c3cnc4[nH]ccc4c3)c12)C1CCCC1
Show InChI InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
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n/an/a 14n/an/an/an/an/an/a



Schering-Plough

Curated by ChEMBL


Assay Description
Inhibition of Src


J Med Chem 53: 1413-37 (2010)


Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50275756
PNG
(4-(2-aminobenzo[d]thiazol-6-ylamino)-6-methyl-7-(2...)
Show SMILES Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(cnc2cc1OCCN1CCCCC1)C#N
Show InChI InChI=1S/C25H26N6OS/c1-16-11-19-21(13-22(16)32-10-9-31-7-3-2-4-8-31)28-15-17(14-26)24(19)29-18-5-6-20-23(12-18)33-25(27)30-20/h5-6,11-13,15H,2-4,7-10H2,1H3,(H2,27,30)(H,28,29)
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KEGG

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PC cid
PC sid
UniChem
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PubMed
n/an/a 15n/an/an/an/an/an/a



Schering-Plough

Curated by ChEMBL


Assay Description
Inhibition of Src


J Med Chem 53: 1413-37 (2010)


Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0
More data for this
Ligand-Target Pair