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Compile Data Set for Download or QSAR

Found 588 hits with Last Name = 'liang' and Initial = 'z'   
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
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50397031
PNG
(CHEMBL2171190)
Show SMILES [#8]-c1cc2ccccc2cc1-[#6](=O)-[#7]\[#7]=[#6]-1\[#6]=[#6]/[#6](/[#6]=[#6]-1)=[#7]\[#8]S(=O)(=O)c1ccccc1 |c:18,21|
Show InChI InChI=1S/C23H17N3O5S/c27-22-15-17-7-5-4-6-16(17)14-21(22)23(28)25-24-18-10-12-19(13-11-18)26-31-32(29,30)20-8-2-1-3-9-20/h1-15,27H,(H,25,28)/b24-18-,26-19+
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8.40E+3n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Competitive inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells assessed as Ki intercept using Histone H4...


J Med Chem 55: 7978-87 (2012)


Article DOI: 10.1021/jm300521m
BindingDB Entry DOI: 10.7270/Q2PN96R4
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50397030
PNG
(CHEMBL2171189)
Show SMILES Oc1ccc(cc1NC(=O)c1cccc2ccccc12)C(=O)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1
Show InChI InChI=1S/C35H24N2O5/c38-31-17-15-23(19-29(31)36-34(41)27-13-5-9-21-7-1-3-11-25(21)27)33(40)24-16-18-32(39)30(20-24)37-35(42)28-14-6-10-22-8-2-4-12-26(22)28/h1-20,38-39H,(H,36,41)(H,37,42)
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1.13E+4n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Competitive inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells assessed as Ki intercept using Histone H4...


J Med Chem 55: 7978-87 (2012)


Article DOI: 10.1021/jm300521m
BindingDB Entry DOI: 10.7270/Q2PN96R4
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50397030
PNG
(CHEMBL2171189)
Show SMILES Oc1ccc(cc1NC(=O)c1cccc2ccccc12)C(=O)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1
Show InChI InChI=1S/C35H24N2O5/c38-31-17-15-23(19-29(31)36-34(41)27-13-5-9-21-7-1-3-11-25(21)27)33(40)24-16-18-32(39)30(20-24)37-35(42)28-14-6-10-22-8-2-4-12-26(22)28/h1-20,38-39H,(H,36,41)(H,37,42)
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2.97E+4n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Non competitive inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells assessed as Ki slope using SAM preinc...


J Med Chem 55: 7978-87 (2012)


Article DOI: 10.1021/jm300521m
BindingDB Entry DOI: 10.7270/Q2PN96R4
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50397031
PNG
(CHEMBL2171190)
Show SMILES [#8]-c1cc2ccccc2cc1-[#6](=O)-[#7]\[#7]=[#6]-1\[#6]=[#6]/[#6](/[#6]=[#6]-1)=[#7]\[#8]S(=O)(=O)c1ccccc1 |c:18,21|
Show InChI InChI=1S/C23H17N3O5S/c27-22-15-17-7-5-4-6-16(17)14-21(22)23(28)25-24-18-10-12-19(13-11-18)26-31-32(29,30)20-8-2-1-3-9-20/h1-15,27H,(H,25,28)/b24-18-,26-19+
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>2.57E+5n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Non competitive inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells assessed as Ki slope using SAM preinc...


J Med Chem 55: 7978-87 (2012)


Article DOI: 10.1021/jm300521m
BindingDB Entry DOI: 10.7270/Q2PN96R4
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50432878
PNG
(CHEMBL2376640)
Show SMILES C[C@@H](Oc1c[nH]c(=O)c(c1)C(=O)NC1CCOCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C19H19Cl2FN2O4/c1-10(16-14(20)2-3-15(22)17(16)21)28-12-8-13(18(25)23-9-12)19(26)24-11-4-6-27-7-5-11/h2-3,8-11H,4-7H2,1H3,(H,23,25)(H,24,26)/t10-/m1/s1
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n/an/a 0.320n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of c-MET (unknown origin) after 60 mins by ELISA


Bioorg Med Chem Lett 23: 2408-13 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.037
BindingDB Entry DOI: 10.7270/Q2TQ62XH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50225416
PNG
(CHEMBL393882 | TN-14003)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc2ccccc2c1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C90H141N33O18S2/c91-35-5-3-17-59-75(130)117-64(18-4-6-36-92)84(139)123-43-13-24-70(123)83(138)120-66(46-51-28-33-56(125)34-29-51)79(134)116-61(21-10-40-108-88(101)102)74(129)114-63(23-12-42-110-90(104)141)77(132)121-68(81(136)111-58(71(94)126)19-8-38-106-86(97)98)48-142-143-49-69(82(137)119-65(45-50-26-31-55(124)32-27-50)78(133)115-62(73(128)113-59)22-11-41-109-89(103)140)122-80(135)67(47-52-25-30-53-14-1-2-15-54(53)44-52)118-76(131)60(20-9-39-107-87(99)100)112-72(127)57(93)16-7-37-105-85(95)96/h1-2,14-15,25-34,44,57-70,124-125H,3-13,16-24,35-43,45-49,91-93H2,(H2,94,126)(H,111,136)(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,131)(H,119,137)(H,120,138)(H,121,132)(H,122,135)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H3,103,109,140)(H3,104,110,141)/t57-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of CXCR4 in MDA-MB-231 cells


J Med Chem 50: 5655-64 (2007)


Article DOI: 10.1021/jm070679i
BindingDB Entry DOI: 10.7270/Q2X066RM
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50432894
PNG
(CHEMBL2376648 | US9126947, 1)
Show SMILES C[C@@H](Oc1cc(nnc1N)C(=O)Nc1ccc(cc1)C(=O)N1CCN(C)CC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1
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n/an/a 0.690n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of c-MET (unknown origin)


Bioorg Med Chem Lett 23: 2408-13 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.037
BindingDB Entry DOI: 10.7270/Q2TQ62XH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50347490
PNG
(CHEMBL1802333)
Show SMILES Fc1cnc(Cl)nc1NCc1ccc(CNc2ccnc(NCCN3CCOCC3)n2)cc1
Show InChI InChI=1S/C22H26ClFN8O/c23-21-29-15-18(24)20(31-21)28-14-17-3-1-16(2-4-17)13-27-19-5-6-25-22(30-19)26-7-8-32-9-11-33-12-10-32/h1-6,15H,7-14H2,(H,28,29,31)(H2,25,26,27,30)
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n/an/a 0.800n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated fo...


J Med Chem 53: 8556-68 (2010)


Article DOI: 10.1021/jm100786g
BindingDB Entry DOI: 10.7270/Q2PK0GH6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50159537
PNG
(CHEMBL3785722)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1C
Show InChI InChI=1S/C28H39N7O3S/c1-17(2)39(36,37)27-24(16-35(6)33-27)30-26-19(4)15-29-28(32-26)31-23-13-18(3)22(14-25(23)38-21-7-8-21)20-9-11-34(5)12-10-20/h13-17,20-21H,7-12H2,1-6H3,(H2,29,30,31,32)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113626
PNG
(CHEMBL3604634)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl
Show InChI InChI=1S/C27H36ClN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)14-29-27(32-25)31-22-12-17(3)20(13-24(22)38-19-6-7-19)18-8-10-34(4)11-9-18/h12-16,18-19H,6-11H2,1-5H3,(H2,29,30,31,32)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA


Bioorg Med Chem 21: 6804-20 (2013)


Article DOI: 10.1016/j.bmc.2013.07.032
BindingDB Entry DOI: 10.7270/Q27P90TV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of c-Met incubated for 60 mins at spectrophotometry


Bioorg Med Chem 20: 5169-80 (2012)


Article DOI: 10.1016/j.bmc.2012.07.007
BindingDB Entry DOI: 10.7270/Q2WH2R32
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50225415
PNG
(CHEMBL237830 | N,N'-di-2-pyridinyl-1,4-benzenedime...)
Show SMILES C(Nc1ccccn1)c1ccc(CNc2ccccn2)cc1
Show InChI InChI=1S/C18H18N4/c1-3-11-19-17(5-1)21-13-15-7-9-16(10-8-15)14-22-18-6-2-4-12-20-18/h1-12H,13-14H2,(H,19,21)(H,20,22)
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n/an/a 1.80n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated fo...


J Med Chem 53: 8556-68 (2010)


Article DOI: 10.1021/jm100786g
BindingDB Entry DOI: 10.7270/Q2PK0GH6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113508
PNG
(CHEMBL3604649)
Show SMILES CC(C)N1CCC(CC1)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C29H40ClN7O3S/c1-17(2)37-11-9-20(10-12-37)22-14-26(40-21-7-8-21)24(13-19(22)5)33-29-31-15-23(30)27(34-29)32-25-16-36(6)35-28(25)41(38,39)18(3)4/h13-18,20-21H,7-12H2,1-6H3,(H2,31,32,33,34)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113514
PNG
(CHEMBL3604652)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(CCN(C)C)cc2OC2CC2)ncc1Cl
Show InChI InChI=1S/C25H34ClN7O3S/c1-15(2)37(34,35)24-21(14-33(6)31-24)28-23-19(26)13-27-25(30-23)29-20-11-16(3)17(9-10-32(4)5)12-22(20)36-18-7-8-18/h11-15,18H,7-10H2,1-6H3,(H2,27,28,29,30)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113627
PNG
(CHEMBL3604633)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCNCC2)ncc1Cl
Show InChI InChI=1S/C26H34ClN7O3S/c1-15(2)38(35,36)25-22(14-34(4)33-25)30-24-20(27)13-29-26(32-24)31-21-11-16(3)19(17-7-9-28-10-8-17)12-23(21)37-18-5-6-18/h11-15,17-18,28H,5-10H2,1-4H3,(H2,29,30,31,32)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50159541
PNG
(CHEMBL3785890)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1C#N
Show InChI InChI=1S/C28H36N8O3S/c1-17(2)40(37,38)27-24(16-36(5)34-27)31-26-20(14-29)15-30-28(33-26)32-23-12-18(3)22(13-25(23)39-21-6-7-21)19-8-10-35(4)11-9-19/h12-13,15-17,19,21H,6-11H2,1-5H3,(H2,30,31,32,33)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113518
PNG
(CHEMBL3604646)
Show SMILES CC(C)Oc1cc(C2CN(C)C2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C25H34ClN7O3S/c1-14(2)36-22-9-18(17-11-32(6)12-17)16(5)8-20(22)29-25-27-10-19(26)23(30-25)28-21-13-33(7)31-24(21)37(34,35)15(3)4/h8-10,13-15,17H,11-12H2,1-7H3,(H2,27,28,29,30)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50159539
PNG
(CHEMBL3787598)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1F
Show InChI InChI=1S/C27H36FN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)14-29-27(32-25)31-22-12-17(3)20(13-24(22)38-19-6-7-19)18-8-10-34(4)11-9-18/h12-16,18-19H,6-11H2,1-5H3,(H2,29,30,31,32)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113626
PNG
(CHEMBL3604634)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl
Show InChI InChI=1S/C27H36ClN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)14-29-27(32-25)31-22-12-17(3)20(13-24(22)38-19-6-7-19)18-8-10-34(4)11-9-18/h12-16,18-19H,6-11H2,1-5H3,(H2,29,30,31,32)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113510
PNG
(CHEMBL3604656)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCCN(C)C2)ncc1Cl
Show InChI InChI=1/C27H36ClN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)13-29-27(32-25)31-22-11-17(3)20(12-24(22)38-19-8-9-19)18-7-6-10-34(4)14-18/h11-13,15-16,18-19H,6-10,14H2,1-5H3,(H2,29,30,31,32)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113523
PNG
(CHEMBL3604641)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl
Show InChI InChI=1S/C26H34ClN7O3S/c1-16(2)38(35,36)25-22(15-34(4)32-25)29-24-20(27)14-28-26(31-24)30-21-8-5-18(13-23(21)37-19-6-7-19)17-9-11-33(3)12-10-17/h5,8,13-17,19H,6-7,9-12H2,1-4H3,(H2,28,29,30,31)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113522
PNG
(CHEMBL3604642)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl
Show InChI InChI=1S/C26H33ClFN7O3S/c1-15(2)39(36,37)25-22(14-35(4)33-25)30-24-19(27)13-29-26(32-24)31-21-12-20(28)18(11-23(21)38-17-5-6-17)16-7-9-34(3)10-8-16/h11-17H,5-10H2,1-4H3,(H2,29,30,31,32)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50159536
PNG
(CHEMBL3786916)
Show SMILES CC(C)S(=O)(=O)c1sc(C)nc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl
Show InChI InChI=1S/C27H35ClN6O3S2/c1-15(2)39(35,36)26-25(30-17(4)38-26)32-24-21(28)14-29-27(33-24)31-22-12-16(3)20(13-23(22)37-19-6-7-19)18-8-10-34(5)11-9-18/h12-15,18-19H,6-11H2,1-5H3,(H2,29,31,32,33)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50159522
PNG
(CHEMBL3785711)
Show SMILES CC(C)CS(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC(C)C)C2CCNCC2)ncc1Cl
Show InChI InChI=1S/C27H38ClN7O3S/c1-16(2)15-39(36,37)26-23(14-35(6)34-26)31-25-21(28)13-30-27(33-25)32-22-11-18(5)20(12-24(22)38-17(3)4)19-7-9-29-10-8-19/h11-14,16-17,19,29H,7-10,15H2,1-6H3,(H2,30,31,32,33)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50159531
PNG
(CHEMBL3786148)
Show SMILES CN1CCC(CC1)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3C#N)n2)cc1C
Show InChI InChI=1S/C25H29ClN8O/c1-15-10-20(23(35-17-4-5-17)11-18(15)16-6-8-33(2)9-7-16)30-25-28-13-19(26)24(31-25)29-22-14-34(3)32-21(22)12-27/h10-11,13-14,16-17H,4-9H2,1-3H3,(H2,28,29,30,31)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50159514
PNG
(CHEMBL3785607)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCS(=O)(=O)CC2)ncc1Cl
Show InChI InChI=1S/C26H33ClN6O5S2/c1-15(2)40(36,37)25-22(14-33(4)32-25)29-24-20(27)13-28-26(31-24)30-21-11-16(3)19(12-23(21)38-18-5-6-18)17-7-9-39(34,35)10-8-17/h11-15,17-18H,5-10H2,1-4H3,(H2,28,29,30,31)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113507
PNG
(CHEMBL3604648)
Show SMILES CC(C)Oc1cc(C2CCN(C)C2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1/C26H36ClN7O3S/c1-15(2)37-23-11-19(18-8-9-33(6)13-18)17(5)10-21(23)30-26-28-12-20(27)24(31-26)29-22-14-34(7)32-25(22)38(35,36)16(3)4/h10-12,14-16,18H,8-9,13H2,1-7H3,(H2,28,29,30,31)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113522
PNG
(CHEMBL3604642)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl
Show InChI InChI=1S/C26H33ClFN7O3S/c1-15(2)39(36,37)25-22(14-35(4)33-25)30-24-19(27)13-29-26(32-24)31-21-12-20(28)18(11-23(21)38-17-5-6-17)16-7-9-34(3)10-8-16/h11-17H,5-10H2,1-4H3,(H2,29,30,31,32)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113626
PNG
(CHEMBL3604634)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl
Show InChI InChI=1S/C27H36ClN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)14-29-27(32-25)31-22-12-17(3)20(13-24(22)38-19-6-7-19)18-8-10-34(4)11-9-18/h12-16,18-19H,6-11H2,1-5H3,(H2,29,30,31,32)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113627
PNG
(CHEMBL3604633)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCNCC2)ncc1Cl
Show InChI InChI=1S/C26H34ClN7O3S/c1-15(2)38(35,36)25-22(14-34(4)33-25)30-24-20(27)13-29-26(32-24)31-21-11-16(3)19(17-7-9-28-10-8-17)12-23(21)37-18-5-6-18/h11-15,17-18,28H,5-10H2,1-4H3,(H2,29,30,31,32)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113511
PNG
(CHEMBL3604655)
Show SMILES CCNC(=O)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C24H30ClN7O4S/c1-6-26-22(33)16-10-20(36-15-7-8-15)18(9-14(16)4)29-24-27-11-17(25)21(30-24)28-19-12-32(5)31-23(19)37(34,35)13(2)3/h9-13,15H,6-8H2,1-5H3,(H,26,33)(H2,27,28,29,30)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50159541
PNG
(CHEMBL3785890)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1C#N
Show InChI InChI=1S/C28H36N8O3S/c1-17(2)40(37,38)27-24(16-36(5)34-27)31-26-20(14-29)15-30-28(33-26)32-23-12-18(3)22(13-25(23)39-21-6-7-21)19-8-10-35(4)11-9-19/h12-13,15-17,19,21H,6-11H2,1-5H3,(H2,30,31,32,33)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113629
PNG
(CHEMBL3604632)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C27H38ClN7O3S/c1-16(2)38-24-13-20(19-8-10-34(6)11-9-19)18(5)12-22(24)31-27-29-14-21(28)25(32-27)30-23-15-35(7)33-26(23)39(36,37)17(3)4/h12-17,19H,8-11H2,1-7H3,(H2,29,30,31,32)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113521
PNG
(CHEMBL3604643)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(Cl)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl
Show InChI InChI=1S/C26H33Cl2N7O3S/c1-15(2)39(36,37)25-22(14-35(4)33-25)30-24-20(28)13-29-26(32-24)31-21-12-19(27)18(11-23(21)38-17-5-6-17)16-7-9-34(3)10-8-16/h11-17H,5-10H2,1-4H3,(H2,29,30,31,32)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113519
PNG
(CHEMBL3604645)
Show SMILES CC(C)Oc1cc(C2CNC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H32ClN7O3S/c1-13(2)35-21-8-17(16-9-26-10-16)15(5)7-19(21)29-24-27-11-18(25)22(30-24)28-20-12-32(6)31-23(20)36(33,34)14(3)4/h7-8,11-14,16,26H,9-10H2,1-6H3,(H2,27,28,29,30)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113517
PNG
(CHEMBL3604647)
Show SMILES CC(C)Oc1cc(C2CCNC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1/C25H34ClN7O3S/c1-14(2)36-22-10-18(17-7-8-27-11-17)16(5)9-20(22)30-25-28-12-19(26)23(31-25)29-21-13-33(6)32-24(21)37(34,35)15(3)4/h9-10,12-15,17,27H,7-8,11H2,1-6H3,(H2,28,29,30,31)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113626
PNG
(CHEMBL3604634)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl
Show InChI InChI=1S/C27H36ClN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)14-29-27(32-25)31-22-12-17(3)20(13-24(22)38-19-6-7-19)18-8-10-34(4)11-9-18/h12-16,18-19H,6-11H2,1-5H3,(H2,29,30,31,32)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113516
PNG
(CHEMBL3604650)
Show SMILES COCCc1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C24H31ClN6O4S/c1-14(2)36(32,33)23-20(13-31(4)30-23)27-22-18(25)12-26-24(29-22)28-19-10-15(3)16(8-9-34-5)11-21(19)35-17-6-7-17/h10-14,17H,6-9H2,1-5H3,(H2,26,27,28,29)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113517
PNG
(CHEMBL3604647)
Show SMILES CC(C)Oc1cc(C2CCNC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1/C25H34ClN7O3S/c1-14(2)36-22-10-18(17-7-8-27-11-17)16(5)9-20(22)30-25-28-12-19(26)23(31-25)29-21-13-33(6)32-24(21)37(34,35)15(3)4/h9-10,12-15,17,27H,7-8,11H2,1-6H3,(H2,28,29,30,31)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113514
PNG
(CHEMBL3604652)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(CCN(C)C)cc2OC2CC2)ncc1Cl
Show InChI InChI=1S/C25H34ClN7O3S/c1-15(2)37(34,35)24-21(14-33(6)31-24)28-23-19(26)13-27-25(30-23)29-20-11-16(3)17(9-10-32(4)5)12-22(20)36-18-7-8-18/h11-15,18H,7-10H2,1-6H3,(H2,27,28,29,30)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113508
PNG
(CHEMBL3604649)
Show SMILES CC(C)N1CCC(CC1)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C29H40ClN7O3S/c1-17(2)37-11-9-20(10-12-37)22-14-26(40-21-7-8-21)24(13-19(22)5)33-29-31-15-23(30)27(34-29)32-25-16-36(6)35-28(25)41(38,39)18(3)4/h13-18,20-21H,7-12H2,1-6H3,(H2,31,32,33,34)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50159517
PNG
(CHEMBL3785928)
Show SMILES CC(C)N[C@H]1CC[C@@H](CC1)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C |r,wU:7.10,wD:4.3,(1.33,9.7,;1.33,8.47,;2.4,7.86,;-0,7.7,;-0,6.16,;-1.34,5.39,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;4,-.77,;5.46,-.81,;4.69,.52,;,-1.54,;-0,-3.08,;-1.34,-3.85,;-2.67,-3.07,;-4.01,-3.84,;-4.01,-5.38,;-5.08,-5.99,;-2.68,-6.15,;-2.68,-7.7,;-1.35,-8.47,;.04,-7.83,;1.07,-8.98,;2.29,-8.85,;.3,-10.31,;-1.21,-9.99,;-2.36,-11.01,;-2.11,-12.22,;-3.28,-11.83,;-3.82,-10.52,;-4.74,-11.34,;-4.07,-9.32,;-1.34,-5.39,;-1.33,-.77,;-1.33,.77,;-2.4,1.39,)|
Show InChI InChI=1/C30H42ClN7O3S/c1-17(2)33-21-9-7-20(8-10-21)23-14-27(41-22-11-12-22)25(13-19(23)5)35-30-32-15-24(31)28(36-30)34-26-16-38(6)37-29(26)42(39,40)18(3)4/h13-18,20-22,33H,7-12H2,1-6H3,(H2,32,34,35,36)/t20-,21-
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113518
PNG
(CHEMBL3604646)
Show SMILES CC(C)Oc1cc(C2CN(C)C2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C25H34ClN7O3S/c1-14(2)36-22-9-18(17-11-32(6)12-17)16(5)8-20(22)29-25-27-10-19(26)23(30-25)28-21-13-33(7)31-24(21)37(34,35)15(3)4/h8-10,13-15,17H,11-12H2,1-7H3,(H2,27,28,29,30)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113523
PNG
(CHEMBL3604641)
Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl
Show InChI InChI=1S/C26H34ClN7O3S/c1-16(2)38(35,36)25-22(15-34(4)32-25)29-24-20(27)14-28-26(31-24)30-21-8-5-18(13-23(21)37-19-6-7-19)17-9-11-33(3)12-10-17/h5,8,13-17,19H,6-7,9-12H2,1-4H3,(H2,28,29,30,31)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50159513
PNG
(CHEMBL3785825)
Show SMILES CC(C)N[C@H]1CC[C@H](CC1)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C |r,wU:7.10,4.3,(1.33,9.7,;1.33,8.47,;2.4,7.86,;-0,7.7,;-0,6.16,;1.33,5.39,;1.33,3.85,;,3.08,;-1.33,3.85,;-1.34,5.39,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;4,-.77,;5.46,-.81,;4.69,.52,;,-1.54,;-0,-3.08,;-1.34,-3.85,;-2.67,-3.07,;-4.01,-3.84,;-4.01,-5.38,;-5.08,-5.99,;-2.68,-6.15,;-2.68,-7.7,;-1.35,-8.47,;.04,-7.83,;1.07,-8.98,;2.29,-8.85,;.3,-10.31,;-1.21,-9.99,;-2.36,-11.01,;-2.11,-12.22,;-3.28,-11.83,;-3.82,-10.52,;-4.74,-11.34,;-4.07,-9.32,;-1.34,-5.39,;-1.33,-.77,;-1.33,.77,;-2.4,1.39,)|
Show InChI InChI=1/C30H42ClN7O3S/c1-17(2)33-21-9-7-20(8-10-21)23-14-27(41-22-11-12-22)25(13-19(23)5)35-30-32-15-24(31)28(36-30)34-26-16-38(6)37-29(26)42(39,40)18(3)4/h13-18,20-22,33H,7-12H2,1-6H3,(H2,32,34,35,36)/t20-,21+
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50347491
PNG
(CHEMBL1802329)
Show SMILES CCOCCN1CCN(CC1)C(=O)c1cnc(NCc2ccc(CNc3ncc(F)cn3)cc2)nc1C(F)(F)F
Show InChI InChI=1S/C26H30F4N8O2/c1-2-40-12-11-37-7-9-38(10-8-37)23(39)21-17-35-25(36-22(21)26(28,29)30)32-14-19-5-3-18(4-6-19)13-31-24-33-15-20(27)16-34-24/h3-6,15-17H,2,7-14H2,1H3,(H,31,33,34)(H,32,35,36)
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n/an/a 5.40n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated fo...


J Med Chem 53: 8556-68 (2010)


Article DOI: 10.1021/jm100786g
BindingDB Entry DOI: 10.7270/Q2PK0GH6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50159518
PNG
(CHEMBL3786976)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(nc2S(=O)(=O)C(C)C)C2CC2)n1
Show InChI InChI=1S/C28H38ClN7O3S/c1-16(2)39-25-13-21(19-8-10-30-11-9-19)18(5)12-23(25)33-28-31-14-22(29)26(34-28)32-24-15-36(20-6-7-20)35-27(24)40(37,38)17(3)4/h12-17,19-20,30H,6-11H2,1-5H3,(H2,31,32,33,34)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113511
PNG
(CHEMBL3604655)
Show SMILES CCNC(=O)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C24H30ClN7O4S/c1-6-26-22(33)16-10-20(36-15-7-8-15)18(9-14(16)4)29-24-27-11-17(25)21(30-24)28-19-12-32(5)31-23(19)37(34,35)13(2)3/h9-13,15H,6-8H2,1-5H3,(H,26,33)(H2,27,28,29,30)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay


Bioorg Med Chem Lett 25: 3738-43 (2015)


BindingDB Entry DOI: 10.7270/Q208674B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50113509
PNG
(CHEMBL3604631)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H36ClN7O3S/c1-15(2)37-23-12-19(18-7-9-28-10-8-18)17(5)11-21(23)31-26-29-13-20(27)24(32-26)30-22-14-34(6)33-25(22)38(35,36)16(3)4/h11-16,18,28H,7-10H2,1-6H3,(H2,29,30,31,32)
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Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
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