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Compile Data Set for Download or QSAR

Found 66 hits with Last Name = 'dunn' and Initial = 'jp'   
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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50440019
PNG
(CHEMBL2425654)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1nnc2ccccc12 |r,wU:4.7,wD:1.0,(2.77,-16.29,;4.12,-17.05,;4.13,-18.6,;5.48,-19.36,;6.8,-18.58,;6.79,-17.04,;5.47,-16.28,;8.15,-19.35,;9.49,-18.57,;9.49,-17.03,;10.83,-16.26,;12.15,-17.02,;12.16,-18.57,;10.83,-19.34,;13.49,-19.34,;14.91,-18.78,;15.89,-19.97,;15.06,-21.27,;15.46,-22.75,;14.39,-23.83,;12.88,-23.42,;12.49,-21.97,;13.58,-20.87,)|
Show InChI InChI=1S/C16H18N6O/c23-12-7-5-11(6-8-12)18-16-17-10-9-15(19-16)22-14-4-2-1-3-13(14)20-21-22/h1-4,9-12,23H,5-8H2,(H,17,18,19)/t11-,12-
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n/an/a 7.80n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50440017
PNG
(CHEMBL2425651)
Show SMILES CC(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1nnc2ccccc12 |r,wU:7.10,wD:4.3,(22.14,-19.72,;22.13,-18.18,;20.79,-17.42,;23.46,-17.4,;24.81,-18.17,;24.83,-19.72,;26.17,-20.47,;27.5,-19.7,;27.49,-18.16,;26.16,-17.39,;28.85,-20.47,;30.19,-19.68,;30.19,-18.14,;31.53,-17.37,;32.86,-18.13,;32.86,-19.68,;31.53,-20.45,;34.2,-20.45,;35.62,-19.9,;36.6,-21.09,;35.77,-22.38,;36.17,-23.87,;35.1,-24.95,;33.59,-24.54,;33.19,-23.09,;34.28,-21.99,)|
Show InChI InChI=1S/C18H21N7O/c1-12(26)20-13-6-8-14(9-7-13)21-18-19-11-10-17(22-18)25-16-5-3-2-4-15(16)23-24-25/h2-5,10-11,13-14H,6-9H2,1H3,(H,20,26)(H,19,21,22)/t13-,14-
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n/an/a 39n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r|
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50262376
PNG
(6-((7-(3-chlorobenzyl)benzofuran-5-yl)methyl)pyrid...)
Show SMILES Clc1cccc(Cc2cc(Cc3ccc(=O)[nH]n3)cc3ccoc23)c1
Show InChI InChI=1S/C20H15ClN2O2/c21-17-3-1-2-13(11-17)8-16-10-14(9-15-6-7-25-20(15)16)12-18-4-5-19(24)23-22-18/h1-7,9-11H,8,12H2,(H,23,24)
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n/an/a 180n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022273
PNG
(2-(4-Hydroxy-5-oxo-10,11-dihydro-5H-dibenzo[a,d]cy...)
Show SMILES CC(C(O)=O)c1cc(O)c2c(CCc3ccccc3C2=O)c1
Show InChI InChI=1S/C18H16O4/c1-10(18(21)22)13-8-12-7-6-11-4-2-3-5-14(11)17(20)16(12)15(19)9-13/h2-5,8-10,19H,6-7H2,1H3,(H,21,22)
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n/an/a 210n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50261746
PNG
(3-chloro-5-(6-chloro-2-fluoro-3-((6-methyl-5-oxo-5...)
Show SMILES CC1OC(Cc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2F)=NNC1=O |c:24|
Show InChI InChI=1S/C18H12Cl2FN3O3/c1-9-18(25)24-23-15(26-9)6-11-2-3-14(20)17(16(11)21)27-13-5-10(8-22)4-12(19)7-13/h2-5,7,9H,6H2,1H3,(H,24,25)
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n/an/a 270n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4348-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.080
BindingDB Entry DOI: 10.7270/Q2ZK5GG4
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022265
PNG
((11-Oxo-6,11-dihydro-dibenzo[b,e]oxepin-3-yl)-acet...)
Show SMILES OC(=O)Cc1ccc2c(OCc3ccccc3C2=O)c1
Show InChI InChI=1S/C16H12O4/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)
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n/an/a 330n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50262377
PNG
(6-((7-(3-chlorophenoxy)benzofuran-5-yl)methyl)pyri...)
Show SMILES Clc1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)cc3ccoc23)c1
Show InChI InChI=1S/C19H13ClN2O3/c20-14-2-1-3-16(11-14)25-17-10-12(8-13-6-7-24-19(13)17)9-15-4-5-18(23)22-21-15/h1-8,10-11H,9H2,(H,22,23)
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n/an/a 410n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50262375
PNG
(6-((7-(3-chlorobenzoyl)benzofuran-5-yl)methyl)pyri...)
Show SMILES Clc1cccc(c1)C(=O)c1cc(Cc2ccc(=O)[nH]n2)cc2ccoc12
Show InChI InChI=1S/C20H13ClN2O3/c21-15-3-1-2-13(11-15)19(25)17-10-12(8-14-6-7-26-20(14)17)9-16-4-5-18(24)23-22-16/h1-8,10-11H,9H2,(H,23,24)
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n/an/a 600n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022274
PNG
((5-Oxo-5,11-dihydro-10-thia-dibenzo[a,d]cyclohepte...)
Show SMILES OC(=O)Cc1ccc2c(SCc3ccccc3C2=O)c1
Show InChI InChI=1S/C16H12O3S/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022263
PNG
((4-Hydroxy-5-oxo-5H-dibenzo[a,d]cyclohepten-2-yl)-...)
Show SMILES OC(=O)Cc1cc(O)c2c(c1)ccc1ccccc1c2=O
Show InChI InChI=1S/C17H12O4/c18-14-8-10(9-15(19)20)7-12-6-5-11-3-1-2-4-13(11)17(21)16(12)14/h1-8,18H,9H2,(H,19,20)
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n/an/a 760n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022260
PNG
(11,12-Dihydro-3H-1-oxa-benzo[4,5]cyclohepta[1,2-e]...)
Show SMILES O=C1Cc2ccc3c(CCc4ccccc4C3=O)c2O1
Show InChI InChI=1S/C17H12O3/c18-15-9-11-6-7-13-14(17(11)20-15)8-5-10-3-1-2-4-12(10)16(13)19/h1-4,6-7H,5,8-9H2
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n/an/a 770n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022264
PNG
((7-Hydroxy-5-oxo-10,11-dihydro-5H-dibenzo[a,d]cycl...)
Show SMILES OC(=O)Cc1ccc2c(CCc3ccc(O)cc3C2=O)c1
Show InChI InChI=1S/C17H14O4/c18-13-5-4-11-2-3-12-7-10(8-16(19)20)1-6-14(12)17(21)15(11)9-13/h1,4-7,9,18H,2-3,8H2,(H,19,20)
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n/an/a 830n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022268
PNG
((5-Oxo-5H-dibenzo[a,d]cyclohepten-2-yl)-acetic aci...)
Show SMILES OC(=O)Cc1ccc2c(c1)ccc1ccccc1c2=O
Show InChI InChI=1S/C17H12O3/c18-16(19)10-11-5-8-15-13(9-11)7-6-12-3-1-2-4-14(12)17(15)20/h1-9H,10H2,(H,18,19)
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50440020
PNG
(CHEMBL2425655)
Show SMILES CS(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1nnc2ccccc12 |r,wU:8.11,wD:5.4,(4.67,-9.66,;3.88,-8.32,;3.09,-6.98,;2.54,-9.1,;5.22,-7.53,;6.57,-8.3,;6.58,-9.85,;7.92,-10.61,;9.25,-9.83,;9.24,-8.29,;7.92,-7.53,;10.6,-10.6,;11.94,-9.82,;11.94,-8.28,;13.27,-7.51,;14.6,-8.27,;14.6,-9.82,;13.28,-10.59,;15.94,-10.58,;17.36,-10.03,;18.33,-11.22,;17.5,-12.52,;17.91,-14,;16.83,-15.08,;15.33,-14.67,;14.94,-13.22,;16.02,-12.12,)|
Show InChI InChI=1S/C17H21N7O2S/c1-27(25,26)22-13-8-6-12(7-9-13)19-17-18-11-10-16(20-17)24-15-5-3-2-4-14(15)21-23-24/h2-5,10-13,22H,6-9H2,1H3,(H,18,19,20)/t12-,13-
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n/an/a 1.52E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human CDK1/GST-tagged cyclin B expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged ...


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022262
PNG
(2-(4-Hydroxy-5-oxo-5H-dibenzo[a,d]cyclohepten-2-yl...)
Show SMILES CC(C(O)=O)c1cc(O)c2c(c1)ccc1ccccc1c2=O
Show InChI InChI=1S/C18H14O4/c1-10(18(21)22)13-8-12-7-6-11-4-2-3-5-14(11)17(20)16(12)15(19)9-13/h2-10,19H,1H3,(H,21,22)
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n/an/a 2.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022266
PNG
(2-(5-Oxo-5H-dibenzo[a,d]cyclohepten-2-yl)-propioni...)
Show SMILES CC(C(O)=O)c1ccc2c(c1)ccc1ccccc1c2=O
Show InChI InChI=1S/C18H14O3/c1-11(18(20)21)13-8-9-16-14(10-13)7-6-12-4-2-3-5-15(12)17(16)19/h2-11H,1H3,(H,20,21)
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n/an/a 3.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022270
PNG
((1-Hydroxy-5-oxo-10,11-dihydro-5H-dibenzo[a,d]cycl...)
Show SMILES OC(=O)Cc1ccc2c(CCc3ccccc3C2=O)c1O
Show InChI InChI=1S/C17H14O4/c18-15(19)9-11-6-8-14-13(16(11)20)7-5-10-3-1-2-4-12(10)17(14)21/h1-4,6,8,20H,5,7,9H2,(H,18,19)
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n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 6.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50262487
PNG
(3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...)
Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O
Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50261877
PNG
(3-chloro-5-(2-fluoro-6-methyl-3-((4-methyl-5-oxo-4...)
Show SMILES Cc1ccc(Cc2n[nH]c(=O)n2C)c(F)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C18H14ClFN4O2/c1-10-3-4-12(7-15-22-23-18(25)24(15)2)16(20)17(10)26-14-6-11(9-21)5-13(19)8-14/h3-6,8H,7H2,1-2H3,(H,23,25)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4348-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.080
BindingDB Entry DOI: 10.7270/Q2ZK5GG4
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50262487
PNG
(3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...)
Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O
Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50262487
PNG
(3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...)
Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O
Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)
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n/an/a 2.40E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50262487
PNG
(3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...)
Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O
Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262487
PNG
(3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...)
Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O
Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022272
PNG
((8-Hydroxy-5-oxo-10,11-dihydro-5H-dibenzo[a,d]cycl...)
Show SMILES OC(=O)Cc1ccc2c(CCc3cc(O)ccc3C2=O)c1
Show InChI InChI=1S/C17H14O4/c18-13-4-6-15-12(9-13)3-2-11-7-10(8-16(19)20)1-5-14(11)17(15)21/h1,4-7,9,18H,2-3,8H2,(H,19,20)
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n/an/a 1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022269
PNG
((4-Hydroxy-5-oxo-10,11-dihydro-5H-dibenzo[a,d]cycl...)
Show SMILES OC(=O)Cc1cc(O)c2c(CCc3ccccc3C2=O)c1
Show InChI InChI=1S/C17H14O4/c18-14-8-10(9-15(19)20)7-12-6-5-11-3-1-2-4-13(11)17(21)16(12)14/h1-4,7-8,18H,5-6,9H2,(H,19,20)
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n/an/a 1.10E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022261
PNG
((5-Oxo-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-2-...)
Show SMILES OC(=O)Cc1ccc2c(CCc3ccccc3C2=O)c1
Show InChI InChI=1S/C17H14O3/c18-16(19)10-11-5-8-15-13(9-11)7-6-12-3-1-2-4-14(12)17(15)20/h1-5,8-9H,6-7,10H2,(H,18,19)
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n/an/a 1.60E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022271
PNG
(2-(3-Benzoylphenyl)propionic acid | 2-(3-benzoylph...)
Show SMILES CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
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n/an/a 1.80E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022267
PNG
((6-Hydroxy-5-oxo-10,11-dihydro-5H-dibenzo[a,d]cycl...)
Show SMILES OC(=O)Cc1ccc2c(CCc3cccc(O)c3C2=O)c1
Show InChI InChI=1S/C17H14O4/c18-14-3-1-2-11-5-6-12-8-10(9-15(19)20)4-7-13(12)17(21)16(11)14/h1-4,7-8,18H,5-6,9H2,(H,19,20)
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n/an/a 2.80E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM26193
PNG
(2-Hydroxybenzoate, I | 2-hydroxybenzoic acid | CHE...)
Show SMILES OC(=O)c1ccccc1O
Show InChI InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 2.80E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to LIMK2 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 870n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to LIMK1 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 15


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 650n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to ERK8 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Extracellular signal-regulated kinase 5 (ERK5)


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 1.50E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to ERK5 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 4


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 1.10E+4n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to ERK4 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 6


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 330n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to ERK3 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 1.50E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to ERK2 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17A


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 440n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to DRAK1 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase DCLK3


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 1.80E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to DCAMKL3 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Death-associated protein kinase 3


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 880n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to DAPK3 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Death-associated protein kinase 2


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 1.30E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to DAPK2 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Death-associated protein kinase 1


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 380n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to DAPK1 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Citron Rho-interacting kinase


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 2.70E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to CIT (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
CDK7/Cyclin H/MNAT1


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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Article
PubMed
n/an/an/a 620n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to CDK7 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 11A


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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UniChem
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n/an/an/a 2.40E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to CDC2L2 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
PITSLRE serine/threonine-protein kinase CDC2L1


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 1.30E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to CDC2L1 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
CaM kinase I gamma


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 4.20E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to CAMK1G (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
CaM kinase I delta


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 2.80E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to CAMK1D (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
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