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Compile Data Set for Download or QSAR

Found 105 hits with Last Name = 'talley' and Initial = 'd'   
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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50459091
PNG
(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1 |r|
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602606
PNG
(US11649218, Example NCGC00508975)
Show SMILES O[C@H]1CCN(C1)c1cc(ccn1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1 |r|
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602609
PNG
(US11649218, Example NCGC00507975)
Show SMILES O[C@@H]1CCN(C1)c1cc(ccn1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1 |r|
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602536
PNG
(US11649218, Example NCGC00483140)
Show SMILES FC(F)(F)Oc1ccc2c(NC(=O)c3cc(ccc3S2(=O)=O)-c2ccnc(c2)N2CCOCC2)c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602608
PNG
(US11649218, Example NCGC00508838)
Show SMILES CN(CCO)c1cc(ccn1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602612
PNG
(US11649218, Example NCGC00508972)
Show SMILES CN(CCO)c1cccc(n1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602611
PNG
(US11649218, Example NCGC00532289)
Show SMILES O[C@@H]1CCN(C1)c1cccc(n1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1 |r|
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602537
PNG
(US11649218, Example NCGC00481508)
Show SMILES OCc1ccc2Nc3ccc(cc3C(=O)Nc2c1)-c1ccnc(c1)N1CCOCC1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602538
PNG
(US11649218, Example NCGC00411866)
Show SMILES OCc1ccc2Oc3ccc(cc3C(=O)Nc2c1)-c1ccnc(c1)N1CCOCC1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602539
PNG
(US11649218, Example NCGC00355551)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1ccc2Nc3ccc(OC(F)(F)F)cc3NC(=O)c2c1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602540
PNG
(US11649218, Example NCGC00481504)
Show SMILES FC(F)(F)COc1ccc2Oc3ccc(cc3C(=O)Nc2c1)-c1ccnc(c1)N1CCOCC1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602541
PNG
(US11649218, Example NCGC00482446)
Show SMILES FC(F)(F)Oc1ccc2c(NC(=O)c3cc(ccc3S2=O)-c2ccnc(c2)N2CCOCC2)c1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602542
PNG
(US11649218, Example NCGC00356665)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50593123
PNG
(GENZ-682452 | GZ-402671 | GZ/SAR402671 | GZ402671 ...)
Show SMILES CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(n1)-c1ccc(F)cc1 |r,wU:7.6,(-6.59,.2,;-5.85,-1.18,;-5.38,.09,;-4.52,-1.95,;-3.19,-1.18,;-3.19,.36,;-1.85,-1.95,;-.52,-1.18,;.81,-1.95,;2.15,-1.18,;2.15,.36,;.81,1.13,;-.52,.36,;.5,.07,;1.39,-.44,;-7.1,-2.08,;-7.1,-3.62,;-8.57,-4.1,;-9.47,-2.85,;-8.57,-1.6,;-11.01,-2.85,;-11.78,-1.52,;-13.32,-1.52,;-14.09,-2.85,;-15.63,-2.85,;-13.32,-4.18,;-11.78,-4.18,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01050
BindingDB Entry DOI: 10.7270/Q2SN0DXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50593123
PNG
(GENZ-682452 | GZ-402671 | GZ/SAR402671 | GZ402671 ...)
Show SMILES CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(n1)-c1ccc(F)cc1 |r,wU:7.6,(-6.59,.2,;-5.85,-1.18,;-5.38,.09,;-4.52,-1.95,;-3.19,-1.18,;-3.19,.36,;-1.85,-1.95,;-.52,-1.18,;.81,-1.95,;2.15,-1.18,;2.15,.36,;.81,1.13,;-.52,.36,;.5,.07,;1.39,-.44,;-7.1,-2.08,;-7.1,-3.62,;-8.57,-4.1,;-9.47,-2.85,;-8.57,-1.6,;-11.01,-2.85,;-11.78,-1.52,;-13.32,-1.52,;-14.09,-2.85,;-15.63,-2.85,;-13.32,-4.18,;-11.78,-4.18,)|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01050
BindingDB Entry DOI: 10.7270/Q2SN0DXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602607
PNG
(US11649218, Example NCGC00508973)
Show SMILES O[C@H]1CCN(C1)c1cccc(n1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1 |r|
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM60981
PNG
((2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-methyl-a...)
Show SMILES C\N=c1/nc(-c2ccccc2)n(s1)-c1ccccc1
Show InChI InChI=1S/C15H13N3S/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13/h2-11H,1H3/b16-15+
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01050
BindingDB Entry DOI: 10.7270/Q2SN0DXC
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50593123
PNG
(GENZ-682452 | GZ-402671 | GZ/SAR402671 | GZ402671 ...)
Show SMILES CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(n1)-c1ccc(F)cc1 |r,wU:7.6,(-6.59,.2,;-5.85,-1.18,;-5.38,.09,;-4.52,-1.95,;-3.19,-1.18,;-3.19,.36,;-1.85,-1.95,;-.52,-1.18,;.81,-1.95,;2.15,-1.18,;2.15,.36,;.81,1.13,;-.52,.36,;.5,.07,;1.39,-.44,;-7.1,-2.08,;-7.1,-3.62,;-8.57,-4.1,;-9.47,-2.85,;-8.57,-1.6,;-11.01,-2.85,;-11.78,-1.52,;-13.32,-1.52,;-14.09,-2.85,;-15.63,-2.85,;-13.32,-4.18,;-11.78,-4.18,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01050
BindingDB Entry DOI: 10.7270/Q2SN0DXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50593123
PNG
(GENZ-682452 | GZ-402671 | GZ/SAR402671 | GZ402671 ...)
Show SMILES CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(n1)-c1ccc(F)cc1 |r,wU:7.6,(-6.59,.2,;-5.85,-1.18,;-5.38,.09,;-4.52,-1.95,;-3.19,-1.18,;-3.19,.36,;-1.85,-1.95,;-.52,-1.18,;.81,-1.95,;2.15,-1.18,;2.15,.36,;.81,1.13,;-.52,.36,;.5,.07,;1.39,-.44,;-7.1,-2.08,;-7.1,-3.62,;-8.57,-4.1,;-9.47,-2.85,;-8.57,-1.6,;-11.01,-2.85,;-11.78,-1.52,;-13.32,-1.52,;-14.09,-2.85,;-15.63,-2.85,;-13.32,-4.18,;-11.78,-4.18,)|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01050
BindingDB Entry DOI: 10.7270/Q2SN0DXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602543
PNG
(US11649218, Example NCGC00481503)
Show SMILES O=C1Nc2cc(ccc2Oc2ccc(cc12)-c1ccnc(c1)N1CCOCC1)C#N
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50593123
PNG
(GENZ-682452 | GZ-402671 | GZ/SAR402671 | GZ402671 ...)
Show SMILES CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(n1)-c1ccc(F)cc1 |r,wU:7.6,(-6.59,.2,;-5.85,-1.18,;-5.38,.09,;-4.52,-1.95,;-3.19,-1.18,;-3.19,.36,;-1.85,-1.95,;-.52,-1.18,;.81,-1.95,;2.15,-1.18,;2.15,.36,;.81,1.13,;-.52,.36,;.5,.07,;1.39,-.44,;-7.1,-2.08,;-7.1,-3.62,;-8.57,-4.1,;-9.47,-2.85,;-8.57,-1.6,;-11.01,-2.85,;-11.78,-1.52,;-13.32,-1.52,;-14.09,-2.85,;-15.63,-2.85,;-13.32,-4.18,;-11.78,-4.18,)|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01050
BindingDB Entry DOI: 10.7270/Q2SN0DXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50593123
PNG
(GENZ-682452 | GZ-402671 | GZ/SAR402671 | GZ402671 ...)
Show SMILES CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(n1)-c1ccc(F)cc1 |r,wU:7.6,(-6.59,.2,;-5.85,-1.18,;-5.38,.09,;-4.52,-1.95,;-3.19,-1.18,;-3.19,.36,;-1.85,-1.95,;-.52,-1.18,;.81,-1.95,;2.15,-1.18,;2.15,.36,;.81,1.13,;-.52,.36,;.5,.07,;1.39,-.44,;-7.1,-2.08,;-7.1,-3.62,;-8.57,-4.1,;-9.47,-2.85,;-8.57,-1.6,;-11.01,-2.85,;-11.78,-1.52,;-13.32,-1.52,;-14.09,-2.85,;-15.63,-2.85,;-13.32,-4.18,;-11.78,-4.18,)|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01050
BindingDB Entry DOI: 10.7270/Q2SN0DXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602544
PNG
(US11649218, Example NCGC00355558)
Show SMILES FC(F)(F)Oc1ccc2Nc3ccc(cc3C(=O)Nc2c1)-c1cccc(c1)C(=O)N1CCOCC1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602545
PNG
(US11649218, Example NCGC00373056)
Show SMILES CNS(=O)(=O)c1cccc(c1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602546
PNG
(US11649218, Example NCGC00411876)
Show SMILES CC(C)(O)c1cccc(c1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50593129
PNG
(CHEMBL5186713)
Show SMILES CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(n1)-c1ccc(Cl)cc1 |r,wU:7.6,(-.9,2.75,;-.9,1.21,;.43,1.98,;-2.44,1.21,;-3.21,2.54,;-2.44,3.87,;-4.75,2.54,;-5.52,1.21,;-7.06,1.21,;-7.83,-.13,;-7.06,-1.46,;-5.52,-1.46,;-4.75,-.13,;-6.1,.59,;-6.5,-.9,;-.13,-.13,;-.61,-1.59,;.64,-2.5,;1.88,-1.59,;1.41,-.13,;3.37,-1.99,;4.46,-.9,;5.94,-1.3,;6.34,-2.79,;7.83,-3.19,;5.26,-3.87,;3.77,-3.48,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01050
BindingDB Entry DOI: 10.7270/Q2SN0DXC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602547
PNG
(US11649218, Example NCGC00373057)
Show SMILES CN(C)S(=O)(=O)c1cccc(c1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602548
PNG
(US11649218, Example NCGC00356666)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50328152
PNG
(CHEMBL1257423 | N-(2-hydroxyethyl)-3-(6-(4-(triflu...)
Show SMILES OCCNC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-4-15(5-7-16)27-18-11-17(25-12-26-18)13-2-1-3-14(10-13)19(29)24-8-9-28/h1-7,10-12,28H,8-9H2,(H,24,29)(H,25,26,27)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50325999
PNG
(3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-...)
Show SMILES NC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602550
PNG
(US11649218, Example NCGC00388536)
Show SMILES FC(F)(F)Oc1ccc2Oc3ccc(cc3C(=O)Nc2c1)-c1ccc(CN2CCOCC2)s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602549
PNG
(US11649218, Example NCGC00355552)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1ccc2Nc3ccc(OC(F)(F)F)cc3NC(=O)c2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602553
PNG
(US11649218, Example NCGC00411874)
Show SMILES FC(F)(F)Oc1ccc2Oc3ccc(cc3C(=O)Nc2c1)-c1cccc(c1)-c1ccn[nH]1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602551
PNG
(US11649218, Example NCGC00373058)
Show SMILES FC(F)(F)Oc1ccc2Oc3ccc(cc3C(=O)Nc2c1)-c1ccc2[nH]ncc2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602552
PNG
(US11649218, Example NCGC00409812)
Show SMILES FC(F)(F)Oc1ccc2Oc3ccc(cc3C(=O)Nc2c1)-c1cnc2ccnn2c1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602604
PNG
(US11649218, Example NCGC00532318)
Show SMILES OCCOc1cccc(n1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602554
PNG
(US11649218, Example NCGC00482456)
Show SMILES FC(F)(F)Oc1ccc2Sc3ccc(cc3C(=O)Nc2c1)-c1ccnc(c1)N1CCOCC1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50593130
PNG
(CHEMBL5195898)
Show SMILES CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(n1)-c1ccc(Br)cc1 |r,wU:7.6,(-.9,2.75,;-.9,1.21,;.43,1.98,;-2.44,1.21,;-3.21,2.54,;-2.44,3.87,;-4.75,2.54,;-5.52,1.21,;-7.06,1.21,;-7.83,-.13,;-7.06,-1.46,;-5.52,-1.46,;-4.75,-.13,;-6.1,.59,;-6.5,-.9,;-.13,-.13,;-.61,-1.59,;.64,-2.5,;1.88,-1.59,;1.41,-.13,;3.37,-1.99,;4.46,-.9,;5.95,-1.3,;6.34,-2.79,;7.83,-3.19,;5.26,-3.87,;3.77,-3.48,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01050
BindingDB Entry DOI: 10.7270/Q2SN0DXC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602605
PNG
(US11649218, Example NCGC00507969)
Show SMILES OCCOc1cc(ccn1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50563339
PNG
(CHEMBL4756352)
Show SMILES N[C@@H](C(=O)N1CC(CNc2ccc(F)cc2)C2(CN(C2)c2cc(F)cc(F)c2)C1)c1ccc(O)cc1 |r|
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n/an/a 1.60E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ERG incubated for 4 hrs by fluorescene microplate reader assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00034
BindingDB Entry DOI: 10.7270/Q21N84VC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602555
PNG
(US11649218, Example NCGC00481507)
Show SMILES FC(F)(F)CCOc1ccc2Oc3ccc(cc3C(=O)Nc2c1)-c1ccnc(c1)N1CCOCC1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50593131
PNG
(CHEMBL5207800)
Show SMILES Cc1ccc(cc1)-c1nc(cs1)C(C)(C)NC(=O)O[C@@H]1CN2CCC1CC2 |r,wU:19.20,(7.83,-3.19,;6.34,-2.79,;5.95,-1.3,;4.46,-.9,;3.37,-1.99,;3.77,-3.48,;5.26,-3.87,;1.88,-1.59,;1.41,-.13,;-.13,-.13,;-.61,-1.59,;.64,-2.5,;-.9,1.21,;-.9,2.75,;.43,1.98,;-2.44,1.21,;-3.21,2.54,;-2.44,3.87,;-4.75,2.54,;-5.52,1.21,;-7.06,1.21,;-7.83,-.13,;-7.06,-1.46,;-5.52,-1.46,;-4.75,-.13,;-6.1,.59,;-6.5,-.9,)|
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n/an/a 1.70E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01050
BindingDB Entry DOI: 10.7270/Q2SN0DXC
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50593124
PNG
(CHEMBL5207416)
Show SMILES CC(C)(NC(=O)O[C@H]1CN2CCC1CC2)c1csc(n1)-c1ccc(F)cc1 |r,wD:7.6,(-.9,2.75,;-.9,1.21,;.43,1.98,;-2.44,1.21,;-3.21,2.54,;-2.44,3.87,;-4.75,2.54,;-5.52,1.21,;-7.06,1.21,;-7.83,-.13,;-7.06,-1.46,;-5.52,-1.46,;-4.75,-.13,;-6.1,.59,;-6.5,-.9,;-.13,-.13,;-.61,-1.59,;.64,-2.5,;1.88,-1.59,;1.41,-.13,;3.37,-1.99,;4.46,-.9,;5.94,-1.3,;6.34,-2.79,;7.83,-3.19,;5.26,-3.87,;3.77,-3.48,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01050
BindingDB Entry DOI: 10.7270/Q2SN0DXC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602557
PNG
(US11649218, Example NCGC00373064)
Show SMILES OCCNS(=O)(=O)c1cccc(c1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1
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n/an/a 1.87E+3n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602556
PNG
(US11649218, Example NCGC00356745)
Show SMILES FC(F)(F)Oc1ccc2Oc3ccc(cc3C(=O)Nc2c1)-c1cccc(c1)C(=O)N1CCOCC1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602558
PNG
(US11649218, Example NCGC00388557)
Show SMILES CC(=O)NCc1ccc(s1)-c1ccc2Oc3ccc(OC(F)(F)F)cc3NC(=O)c2c1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50563340
PNG
(CHEMBL4743418)
Show SMILES Oc1ccc(CN2CC(CNc3ccccc3)C3(CN(C3)c3ccccc3)C2)cc1
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n/an/a 2.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ERG incubated for 4 hrs by fluorescene microplate reader assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00034
BindingDB Entry DOI: 10.7270/Q21N84VC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM602559
PNG
(US11649218, Example NCGC00355556)
Show SMILES OCCNC(=O)c1cccc(c1)-c1ccc2Nc3ccc(OC(F)(F)F)cc3NC(=O)c2c1
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n/an/a 2.35E+3n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RX9H0C
More data for this
Ligand-Target Pair
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