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Compile Data Set for Download or QSAR

Found 350 hits with Last Name = 'legraverend' and Initial = 'm'   
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 Mer


(Homo sapiens (Human))
BDBM50384576
PNG
(CHEMBL2036808)
Show SMILES CCCCNc1ncc2c(nn(C[C@H]3CC[C@H](N)CC3)c2n1)-c1ccc(F)cc1 |r,wU:13.12,wD:16.16,(54.06,-16.98,;54.06,-18.52,;55.39,-19.29,;55.39,-20.83,;56.72,-21.6,;58.06,-20.83,;58.06,-19.29,;59.39,-18.52,;60.72,-19.28,;62.2,-18.8,;63.11,-20.06,;62.2,-21.31,;62.67,-22.78,;61.64,-23.92,;62.12,-25.38,;61.08,-26.52,;59.58,-26.2,;58.54,-27.34,;59.11,-24.73,;60.14,-23.59,;60.72,-20.83,;59.39,-21.6,;62.67,-17.34,;64.18,-17.02,;64.66,-15.56,;63.63,-14.41,;64.1,-12.95,;62.11,-14.74,;61.64,-16.2,)|
Show InChI InChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)/t15-,18-
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n/an/a 2.90n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of MER (unknown origin)


Eur J Med Chem 61: 2-25 (2013)


Article DOI: 10.1016/j.ejmech.2012.06.005
BindingDB Entry DOI: 10.7270/Q2V40WJP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50322830
PNG
(CHEMBL1210175 | N,8-diphenyl-9H-purin-6-amine)
Show SMILES N(c1ccccc1)c1ncnc2nc([nH]c12)-c1ccccc1
Show InChI InChI=1S/C17H13N5/c1-3-7-12(8-4-1)15-21-14-16(18-11-19-17(14)22-15)20-13-9-5-2-6-10-13/h1-11H,(H2,18,19,20,21,22)
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n/an/a 16n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10908
PNG
(3-(dimethylamino)-4-[(3,5-dimethylphenyl)methyl]-5...)
Show SMILES CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1cc(C)cc(C)c1
Show InChI InChI=1S/C19H26N2O/c1-7-16-14(4)20-19(22)18(21(5)6)17(16)11-15-9-12(2)8-13(3)10-15/h8-10H,7,11H2,1-6H3,(H,20,22)
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n/an/a 20n/an/an/an/a8.037



Institut Curie



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 43: 3949-62 (2000)


Article DOI: 10.1016/j.bmcl.2008.12.082
BindingDB Entry DOI: 10.7270/Q2V12315
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50093407
PNG
((R)2-{6-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-9-is...)
Show SMILES CC(C)[C@H](CO)Nc1nc(NCc2ccc3OCOc3c2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C21H28N6O3/c1-12(2)15(9-28)24-21-25-19(18-20(26-21)27(10-23-18)13(3)4)22-8-14-5-6-16-17(7-14)30-11-29-16/h5-7,10,12-13,15,28H,8-9,11H2,1-4H3,(H2,22,24,25,26)
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n/an/a 20n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50322829
PNG
(3-(6-(phenylamino)-9H-purin-8-yl)benzonitrile | CH...)
Show SMILES N#Cc1cccc(c1)-c1nc2ncnc(Nc3ccccc3)c2[nH]1
Show InChI InChI=1S/C18H12N6/c19-10-12-5-4-6-13(9-12)16-23-15-17(20-11-21-18(15)24-16)22-14-7-2-1-3-8-14/h1-9,11H,(H2,20,21,22,23,24)
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n/an/a 26n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50431281
PNG
(CHEMBL2347987)
Show SMILES CC(C)S(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)ncc1Cl
Show InChI InChI=1S/C25H31ClN6OS/c1-18(2)34(33)23-7-5-4-6-22(23)29-24-21(26)16-27-25(30-24)28-20-10-8-19(9-11-20)17-32-14-12-31(3)13-15-32/h4-11,16,18H,12-15,17H2,1-3H3,(H2,27,28,29,30)
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n/an/a 27n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of AXL (unknown origin) phosphorylation expressed in mouse NIH/3T3 cells after 2 hrs by immunoprecipitation assay


Eur J Med Chem 61: 2-25 (2013)


Article DOI: 10.1016/j.ejmech.2012.06.005
BindingDB Entry DOI: 10.7270/Q2V40WJP
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10903
PNG
(4-[(3,5-dimethylphenyl)sulfanyl]-5-ethyl-6-methyl-...)
Show SMILES CCc1c(C)[nH]c(=O)c(c1Sc1cc(C)cc(C)c1)[N+]([O-])=O
Show InChI InChI=1S/C16H18N2O3S/c1-5-13-11(4)17-16(19)14(18(20)21)15(13)22-12-7-9(2)6-10(3)8-12/h6-8H,5H2,1-4H3,(H,17,19)
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n/an/a 30n/an/an/an/a8.037



Institut Curie



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 43: 3949-62 (2000)


Article DOI: 10.1016/j.bmcl.2008.12.082
BindingDB Entry DOI: 10.7270/Q2V12315
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 35.0n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of IGF1R


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 36.3n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of MAPKAPK2


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50384576
PNG
(CHEMBL2036808)
Show SMILES CCCCNc1ncc2c(nn(C[C@H]3CC[C@H](N)CC3)c2n1)-c1ccc(F)cc1 |r,wU:13.12,wD:16.16,(54.06,-16.98,;54.06,-18.52,;55.39,-19.29,;55.39,-20.83,;56.72,-21.6,;58.06,-20.83,;58.06,-19.29,;59.39,-18.52,;60.72,-19.28,;62.2,-18.8,;63.11,-20.06,;62.2,-21.31,;62.67,-22.78,;61.64,-23.92,;62.12,-25.38,;61.08,-26.52,;59.58,-26.2,;58.54,-27.34,;59.11,-24.73,;60.14,-23.59,;60.72,-20.83,;59.39,-21.6,;62.67,-17.34,;64.18,-17.02,;64.66,-15.56,;63.63,-14.41,;64.1,-12.95,;62.11,-14.74,;61.64,-16.2,)|
Show InChI InChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)/t15-,18-
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n/an/a 37n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of AXL (unknown origin)


Eur J Med Chem 61: 2-25 (2013)


Article DOI: 10.1016/j.ejmech.2012.06.005
BindingDB Entry DOI: 10.7270/Q2V40WJP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM50384576
PNG
(CHEMBL2036808)
Show SMILES CCCCNc1ncc2c(nn(C[C@H]3CC[C@H](N)CC3)c2n1)-c1ccc(F)cc1 |r,wU:13.12,wD:16.16,(54.06,-16.98,;54.06,-18.52,;55.39,-19.29,;55.39,-20.83,;56.72,-21.6,;58.06,-20.83,;58.06,-19.29,;59.39,-18.52,;60.72,-19.28,;62.2,-18.8,;63.11,-20.06,;62.2,-21.31,;62.67,-22.78,;61.64,-23.92,;62.12,-25.38,;61.08,-26.52,;59.58,-26.2,;58.54,-27.34,;59.11,-24.73,;60.14,-23.59,;60.72,-20.83,;59.39,-21.6,;62.67,-17.34,;64.18,-17.02,;64.66,-15.56,;63.63,-14.41,;64.1,-12.95,;62.11,-14.74,;61.64,-16.2,)|
Show InChI InChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)/t15-,18-
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n/an/a 48n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of TYRO3 (unknown origin)


Eur J Med Chem 61: 2-25 (2013)


Article DOI: 10.1016/j.ejmech.2012.06.005
BindingDB Entry DOI: 10.7270/Q2V40WJP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 49.0n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of TYRO3/SKY


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7576
PNG
(1-(6-{[(4-chlorophenyl)methyl]amino}-9-(propan-2-y...)
Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C21H24ClN5O/c1-5-21(4,28)11-10-17-25-19(23-12-15-6-8-16(22)9-7-15)18-20(26-17)27(13-24-18)14(2)3/h6-9,13-14,28H,5,12H2,1-4H3,(H,23,25,26)
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n/an/a 60n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7576
PNG
(1-(6-{[(4-chlorophenyl)methyl]amino}-9-(propan-2-y...)
Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C21H24ClN5O/c1-5-21(4,28)11-10-17-25-19(23-12-15-6-8-16(22)9-7-15)18-20(26-17)27(13-24-18)14(2)3/h6-9,13-14,28H,5,12H2,1-4H3,(H,23,25,26)
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n/an/a 60n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/[gamma-32P] ATP. 32P...


Bioorg Med Chem Lett 16: 3144-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.060
BindingDB Entry DOI: 10.7270/Q2862DPV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7584
PNG
(1-{6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-pu...)
Show SMILES CCC(C)(O)C#Cc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C20H22ClN5O/c1-5-20(4,27)10-9-16-24-18(23-15-8-6-7-14(21)11-15)17-19(25-16)26(12-22-17)13(2)3/h6-8,11-13,27H,5H2,1-4H3,(H,23,24,25)
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n/an/a 60n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


J Med Chem 43: 1282-92 (2000)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q2K935R2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7576
PNG
(1-(6-{[(4-chlorophenyl)methyl]amino}-9-(propan-2-y...)
Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C21H24ClN5O/c1-5-21(4,28)11-10-17-25-19(23-12-15-6-8-16(22)9-7-15)18-20(26-17)27(13-24-18)14(2)3/h6-9,13-14,28H,5,12H2,1-4H3,(H,23,25,26)
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n/an/a 60n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


J Med Chem 43: 1282-92 (2000)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q2K935R2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7584
PNG
(1-{6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-pu...)
Show SMILES CCC(C)(O)C#Cc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C20H22ClN5O/c1-5-20(4,27)10-9-16-24-18(23-15-8-6-7-14(21)11-15)17-19(25-16)26(12-22-17)13(2)3/h6-8,11-13,27H,5H2,1-4H3,(H,23,24,25)
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n/an/a 60n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10905
PNG
(3-Amino-4-(3,5-dimethylbenzyl)-5-ethyl-6-methylpyr...)
Show SMILES CCc1c(C)[nH]c(=O)c(N)c1Cc1cc(C)cc(C)c1
Show InChI InChI=1S/C17H22N2O/c1-5-14-12(4)19-17(20)16(18)15(14)9-13-7-10(2)6-11(3)8-13/h6-8H,5,9,18H2,1-4H3,(H,19,20)
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n/an/a 100n/an/an/an/a8.037



Institut Curie



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 43: 3949-62 (2000)


Article DOI: 10.1016/j.bmcl.2008.12.082
BindingDB Entry DOI: 10.7270/Q2V12315
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10906
PNG
(3-Amino-4-(3,5-dimethylbenzoyl)-5-ethyl-6-methylpy...)
Show SMILES CCc1c(C)[nH]c(=O)c(N)c1C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C17H20N2O2/c1-5-13-11(4)19-17(21)15(18)14(13)16(20)12-7-9(2)6-10(3)8-12/h6-8H,5,18H2,1-4H3,(H,19,21)
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n/an/a 100n/an/an/an/a8.037



Institut Curie



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 43: 3949-62 (2000)


Article DOI: 10.1016/j.bmcl.2008.12.082
BindingDB Entry DOI: 10.7270/Q2V12315
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 102n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7579
PNG
(1-(6-{[4-(dimethylamino)benzyl]amino}-9-isopropyl-...)
Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccc(cc2)N(C)C)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C23H30N6O/c1-7-23(4,30)13-12-19-26-21(20-22(27-19)29(15-25-20)16(2)3)24-14-17-8-10-18(11-9-17)28(5)6/h8-11,15-16,30H,7,14H2,1-6H3,(H,24,26,27)
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n/an/a 150n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7579
PNG
(1-(6-{[4-(dimethylamino)benzyl]amino}-9-isopropyl-...)
Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccc(cc2)N(C)C)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C23H30N6O/c1-7-23(4,30)13-12-19-26-21(20-22(27-19)29(15-25-20)16(2)3)24-14-17-8-10-18(11-9-17)28(5)6/h8-11,15-16,30H,7,14H2,1-6H3,(H,24,26,27)
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n/an/a 150n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


J Med Chem 43: 1282-92 (2000)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q2K935R2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM7585
PNG
((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Show SMILES CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)
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n/an/a 160n/an/an/an/an/a30



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 7: 1281-93 (1999)


Article DOI: 10.1021/jm061035y
BindingDB Entry DOI: 10.7270/Q23776X6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM7533
PNG
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against cyclin-dependent kinase 5


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM7526
PNG
(2,6,9-Trisubstituted purine deriv. 21 | CHEMBL3085...)
Show SMILES CC(C)n1cnc2c(NCc3cccc(I)c3)nc(nc12)N1CCC[C@@H]1CO |r|
Show InChI InChI=1S/C20H25IN6O/c1-13(2)27-12-23-17-18(22-10-14-5-3-6-15(21)9-14)24-20(25-19(17)27)26-8-4-7-16(26)11-28/h3,5-6,9,12-13,16,28H,4,7-8,10-11H2,1-2H3,(H,22,24,25)/t16-/m1/s1
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n/an/a 160n/an/an/an/an/a30



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 7: 1281-93 (1999)


Article DOI: 10.1021/jm061035y
BindingDB Entry DOI: 10.7270/Q23776X6
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM7526
PNG
(2,6,9-Trisubstituted purine deriv. 21 | CHEMBL3085...)
Show SMILES CC(C)n1cnc2c(NCc3cccc(I)c3)nc(nc12)N1CCC[C@@H]1CO |r|
Show InChI InChI=1S/C20H25IN6O/c1-13(2)27-12-23-17-18(22-10-14-5-3-6-15(21)9-14)24-20(25-19(17)27)26-8-4-7-16(26)11-28/h3,5-6,9,12-13,16,28H,4,7-8,10-11H2,1-2H3,(H,22,24,25)/t16-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against cyclin-dependent kinase 5


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50322826
PNG
(CHEMBL1210406 | N-(8-(naphthalen-2-yl)-9H-purin-6-...)
Show SMILES O=C(Nc1ncnc2nc([nH]c12)-c1ccc2ccccc2c1)C1CC1
Show InChI InChI=1S/C19H15N5O/c25-19(12-6-7-12)24-18-15-17(20-10-21-18)23-16(22-15)14-8-5-11-3-1-2-4-13(11)9-14/h1-5,8-10,12H,6-7H2,(H2,20,21,22,23,24,25)
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n/an/a 169n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7574
PNG
(1-(6-{[(4-ethoxyphenyl)methyl]amino}-9-(propan-2-y...)
Show SMILES CCOc1ccc(CNc2nc(nc3n(cnc23)C(C)C)C#CC(C)(O)CC)cc1
Show InChI InChI=1S/C23H29N5O2/c1-6-23(5,29)13-12-19-26-21(20-22(27-19)28(15-25-20)16(3)4)24-14-17-8-10-18(11-9-17)30-7-2/h8-11,15-16,29H,6-7,14H2,1-5H3,(H,24,26,27)
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n/an/a 180n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


J Med Chem 43: 1282-92 (2000)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q2K935R2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7553
PNG
(1-{2-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-y...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(nc12)C#CC1(O)CCCCC1
Show InChI InChI=1S/C23H27N5O/c1-17(2)28-16-25-20-21(24-15-18-9-5-3-6-10-18)26-19(27-22(20)28)11-14-23(29)12-7-4-8-13-23/h3,5-6,9-10,16-17,29H,4,7-8,12-13,15H2,1-2H3,(H,24,26,27)
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n/an/a 180n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 8: 793-8 (1998)


Article DOI: 10.1021/jm060701s
BindingDB Entry DOI: 10.7270/Q2TQ5ZRN
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7574
PNG
(1-(6-{[(4-ethoxyphenyl)methyl]amino}-9-(propan-2-y...)
Show SMILES CCOc1ccc(CNc2nc(nc3n(cnc23)C(C)C)C#CC(C)(O)CC)cc1
Show InChI InChI=1S/C23H29N5O2/c1-6-23(5,29)13-12-19-26-21(20-22(27-19)28(15-25-20)16(3)4)24-14-17-8-10-18(11-9-17)30-7-2/h8-11,15-16,29H,6-7,14H2,1-5H3,(H,24,26,27)
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n/an/a 180n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7553
PNG
(1-{2-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-y...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(nc12)C#CC1(O)CCCCC1
Show InChI InChI=1S/C23H27N5O/c1-17(2)28-16-25-20-21(24-15-18-9-5-3-6-10-18)26-19(27-22(20)28)11-14-23(29)12-7-4-8-13-23/h3,5-6,9-10,16-17,29H,4,7-8,12-13,15H2,1-2H3,(H,24,26,27)
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n/an/a 180n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7555
PNG
(1-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]-...)
Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C21H25N5O/c1-5-21(4,27)12-11-17-24-19(22-13-16-9-7-6-8-10-16)18-20(25-17)26(14-23-18)15(2)3/h6-10,14-15,27H,5,13H2,1-4H3,(H,22,24,25)
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n/an/a 200n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7583
PNG
(1-{6-[(3,4-dichlorophenyl)amino]-9-(propan-2-yl)-9...)
Show SMILES CCC(C)(O)C#Cc1nc(Nc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C20H21Cl2N5O/c1-5-20(4,28)9-8-16-25-18(24-13-6-7-14(21)15(22)10-13)17-19(26-16)27(11-23-17)12(2)3/h6-7,10-12,28H,5H2,1-4H3,(H,24,25,26)
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n/an/a 200n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


J Med Chem 43: 1282-92 (2000)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q2K935R2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7583
PNG
(1-{6-[(3,4-dichlorophenyl)amino]-9-(propan-2-yl)-9...)
Show SMILES CCC(C)(O)C#Cc1nc(Nc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C20H21Cl2N5O/c1-5-20(4,28)9-8-16-25-18(24-13-6-7-14(21)15(22)10-13)17-19(26-16)27(11-23-17)12(2)3/h6-7,10-12,28H,5H2,1-4H3,(H,24,25,26)
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n/an/a 200n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7581
PNG
(1-{6-[(4-methoxyphenyl)amino]-9-(propan-2-yl)-9H-p...)
Show SMILES CCC(C)(O)C#Cc1nc(Nc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C21H25N5O2/c1-6-21(4,27)12-11-17-24-19(23-15-7-9-16(28-5)10-8-15)18-20(25-17)26(13-22-18)14(2)3/h7-10,13-14,27H,6H2,1-5H3,(H,23,24,25)
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n/an/a 200n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7582
PNG
(1-{6-[(4-ethoxyphenyl)amino]-9-(propan-2-yl)-9H-pu...)
Show SMILES CCOc1ccc(Nc2nc(nc3n(cnc23)C(C)C)C#CC(C)(O)CC)cc1
Show InChI InChI=1S/C22H27N5O2/c1-6-22(5,28)13-12-18-25-20(19-21(26-18)27(14-23-19)15(3)4)24-16-8-10-17(11-9-16)29-7-2/h8-11,14-15,28H,6-7H2,1-5H3,(H,24,25,26)
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n/an/a 200n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


J Med Chem 43: 1282-92 (2000)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q2K935R2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7581
PNG
(1-{6-[(4-methoxyphenyl)amino]-9-(propan-2-yl)-9H-p...)
Show SMILES CCC(C)(O)C#Cc1nc(Nc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C21H25N5O2/c1-6-21(4,27)12-11-17-24-19(23-15-7-9-16(28-5)10-8-15)18-20(25-17)26(13-22-18)14(2)3/h7-10,13-14,27H,6H2,1-5H3,(H,23,24,25)
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n/an/a 200n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


J Med Chem 43: 1282-92 (2000)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q2K935R2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7577
PNG
(1-{6-[(1,3-benzodioxol-5-ylmethyl)amino]-9-isoprop...)
Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccc3OCOc3c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C22H25N5O3/c1-5-22(4,28)9-8-18-25-20(19-21(26-18)27(12-24-19)14(2)3)23-11-15-6-7-16-17(10-15)30-13-29-16/h6-7,10,12,14,28H,5,11,13H2,1-4H3,(H,23,25,26)
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n/an/a 200n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


J Med Chem 43: 1282-92 (2000)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q2K935R2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7555
PNG
(1-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]-...)
Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C21H25N5O/c1-5-21(4,27)12-11-17-24-19(22-13-16-9-7-6-8-10-16)18-20(25-17)26(14-23-18)15(2)3/h6-10,14-15,27H,5,13H2,1-4H3,(H,22,24,25)
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n/an/a 200n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


J Med Chem 43: 1282-92 (2000)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q2K935R2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7555
PNG
(1-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]-...)
Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C21H25N5O/c1-5-21(4,27)12-11-17-24-19(22-13-16-9-7-6-8-10-16)18-20(25-17)26(14-23-18)15(2)3/h6-10,14-15,27H,5,13H2,1-4H3,(H,22,24,25)
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n/an/a 200n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 8: 793-8 (1998)


Article DOI: 10.1021/jm060701s
BindingDB Entry DOI: 10.7270/Q2TQ5ZRN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1434
PNG
(11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3...)
Show SMILES Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12
Show InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
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n/an/a 200n/an/an/an/a8.037



Institut Curie



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 43: 3949-62 (2000)


Article DOI: 10.1016/j.bmcl.2008.12.082
BindingDB Entry DOI: 10.7270/Q2V12315
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10907
PNG
(4-(3,5-Dimethylbenzyl)-5-ethyl-3-formamido-6-methy...)
Show SMILES CCc1c(C)[nH]c(=O)c(NC=O)c1Cc1cc(C)cc(C)c1
Show InChI InChI=1S/C18H22N2O2/c1-5-15-13(4)20-18(22)17(19-10-21)16(15)9-14-7-11(2)6-12(3)8-14/h6-8,10H,5,9H2,1-4H3,(H,19,21)(H,20,22)
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n/an/a 200n/an/an/an/a8.037



Institut Curie



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 43: 3949-62 (2000)


Article DOI: 10.1016/j.bmcl.2008.12.082
BindingDB Entry DOI: 10.7270/Q2V12315
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7577
PNG
(1-{6-[(1,3-benzodioxol-5-ylmethyl)amino]-9-isoprop...)
Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccc3OCOc3c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C22H25N5O3/c1-5-22(4,28)9-8-18-25-20(19-21(26-18)27(12-24-19)14(2)3)23-11-15-6-7-16-17(10-15)30-13-29-16/h6-7,10,12,14,28H,5,11,13H2,1-4H3,(H,23,25,26)
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Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7582
PNG
(1-{6-[(4-ethoxyphenyl)amino]-9-(propan-2-yl)-9H-pu...)
Show SMILES CCOc1ccc(Nc2nc(nc3n(cnc23)C(C)C)C#CC(C)(O)CC)cc1
Show InChI InChI=1S/C22H27N5O2/c1-6-22(5,28)13-12-18-25-20(19-21(26-18)27(14-23-19)15(3)4)24-16-8-10-17(11-9-16)29-7-2/h8-11,14-15,28H,6-7H2,1-5H3,(H,24,25,26)
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Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7554
PNG
(5-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]p...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(nc12)C#CCCCO
Show InChI InChI=1S/C20H23N5O/c1-15(2)25-14-22-18-19(21-13-16-9-5-3-6-10-16)23-17(24-20(18)25)11-7-4-8-12-26/h3,5-6,9-10,14-15,26H,4,8,12-13H2,1-2H3,(H,21,23,24)
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Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7554
PNG
(5-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]p...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(nc12)C#CCCCO
Show InChI InChI=1S/C20H23N5O/c1-15(2)25-14-22-18-19(21-13-16-9-5-3-6-10-16)23-17(24-20(18)25)11-7-4-8-12-26/h3,5-6,9-10,14-15,26H,4,8,12-13H2,1-2H3,(H,21,23,24)
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n/an/a 200n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 8: 793-8 (1998)


Article DOI: 10.1021/jm060701s
BindingDB Entry DOI: 10.7270/Q2TQ5ZRN
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50093414
PNG
((R){1-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-pu...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N2CCC[C@@H]2CO)cc1 |r|
Show InChI InChI=1S/C21H28N6O2/c1-14(2)27-13-23-18-19(22-11-15-6-8-17(29-3)9-7-15)24-21(25-20(18)27)26-10-4-5-16(26)12-28/h6-9,13-14,16,28H,4-5,10-12H2,1-3H3,(H,22,24,25)
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n/an/a 210n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of cyclin-dependent kinase 1


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7573
PNG
(1-(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-...)
Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C22H27N5O2/c1-6-22(4,28)12-11-18-25-20(19-21(26-18)27(14-24-19)15(2)3)23-13-16-7-9-17(29-5)10-8-16/h7-10,14-15,28H,6,13H2,1-5H3,(H,23,25,26)
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n/an/a 230n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


J Med Chem 43: 1282-92 (2000)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q2K935R2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7573
PNG
(1-(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-...)
Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C22H27N5O2/c1-6-22(4,28)12-11-18-25-20(19-21(26-18)27(14-24-19)15(2)3)23-13-16-7-9-17(29-5)10-8-16/h7-10,14-15,28H,6,13H2,1-5H3,(H,23,25,26)
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Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of cyclin-dependent kinase 1


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
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