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Compile Data Set for Download or QSAR

Found 328 hits with Last Name = 'yamazaki' and Initial = 't'   
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
Chitin synthase 1


(Candida albicans)		BDBM50089536
PNG
(5-[(6,6-Dimethyl-hepta-2,4-diynyl)-methyl-amino]-3...)
Show SMILES CN(CC#CC#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C19H22N2O/c1-19(2,3)13-6-5-7-14-21(4)17-10-8-9-16-15(17)11-12-18(22)20-16/h8-10H,11-12,14H2,1-4H3,(H,20,22)
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n/an/a 0.140n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1

Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50100335
PNG
(CHEMBL2371681 | RO-09-3655 derivative)
Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@]([H])(NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)[C@H](CCCN(CCN)C(=O)[C@H](CCCN)N(CCN)CCN)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@]1([H])[C@@H](O)CCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C
Show InChI InChI=1S/C82H141N19O24/c1-9-10-11-12-13-14-15-16-17-18-19-22-54-41-62(111)92-65(47(5)102)75(117)89-46(4)71(113)91-56(39-51-25-27-52(106)28-26-51)72(114)94-64(45(2)3)80(122)101-44-53(107)40-58(101)73(115)95-67(49(7)104)77(119)96-68(50(8)105)81(123)100-35-29-59(108)70(100)78(120)97-69(60(109)42-61(87)110)74(116)88-43-63(112)93-66(48(6)103)76(118)90-55(82(124)125-54)23-21-34-99(38-33-86)79(121)57(24-20-30-83)98(36-31-84)37-32-85/h25-28,45-50,53-60,64-70,102-109H,9-24,29-44,83-86H2,1-8H3,(H2,87,110)(H,88,116)(H,89,117)(H,90,118)(H,91,113)(H,92,111)(H,93,112)(H,94,114)(H,95,115)(H,96,119)(H,97,120)/t46-,47-,48-,49-,50-,53-,54-,55+,56+,57+,58+,59+,60-,64+,65+,66+,67+,68+,69+,70+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase

Bioorg Med Chem Lett 11: 1273-6 (2001)


BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50100338
PNG
(CHEMBL267407 | RO-09-3655 derivative)
Show SMILES CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCCN)C(=O)[C@@H](CCCN)N(CCN)CCN)C(=O)O1
Show InChI InChI=1S/C83H143N19O24/c1-9-10-11-12-13-14-15-16-17-18-19-23-55-42-63(112)93-66(48(5)103)76(118)90-47(4)72(114)92-57(40-52-26-28-53(107)29-27-52)73(115)95-65(46(2)3)81(123)102-45-54(108)41-59(102)74(116)96-68(50(7)105)78(120)97-69(51(8)106)82(124)101-37-30-60(109)71(101)79(121)98-70(61(110)43-62(88)111)75(117)89-44-64(113)94-67(49(6)104)77(119)91-56(83(125)126-55)24-21-35-100(36-22-32-85)80(122)58(25-20-31-84)99(38-33-86)39-34-87/h26-29,46-51,54-61,65-71,103-110H,9-25,30-45,84-87H2,1-8H3,(H2,88,111)(H,89,117)(H,90,118)(H,91,119)(H,92,114)(H,93,112)(H,94,113)(H,95,115)(H,96,116)(H,97,120)(H,98,121)/t47-,48-,49-,50-,51-,54-,55-,56+,57+,58-,59+,60+,61-,65+,66-,67-,68-,69+,70+,71+/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase

Bioorg Med Chem Lett 11: 1273-6 (2001)


BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50100332
PNG
(CHEMBL415843 | RO-09-3655 derivative)
Show SMILES CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCCN)C(=O)[C@H](CCCN)N(CCN)CCN)C(=O)O1
Show InChI InChI=1S/C83H143N19O24/c1-9-10-11-12-13-14-15-16-17-18-19-23-55-42-63(112)93-66(48(5)103)76(118)90-47(4)72(114)92-57(40-52-26-28-53(107)29-27-52)73(115)95-65(46(2)3)81(123)102-45-54(108)41-59(102)74(116)96-68(50(7)105)78(120)97-69(51(8)106)82(124)101-37-30-60(109)71(101)79(121)98-70(61(110)43-62(88)111)75(117)89-44-64(113)94-67(49(6)104)77(119)91-56(83(125)126-55)24-21-35-100(36-22-32-85)80(122)58(25-20-31-84)99(38-33-86)39-34-87/h26-29,46-51,54-61,65-71,103-110H,9-25,30-45,84-87H2,1-8H3,(H2,88,111)(H,89,117)(H,90,118)(H,91,119)(H,92,114)(H,93,112)(H,94,113)(H,95,115)(H,96,116)(H,97,120)(H,98,121)/t47-,48-,49-,50-,51-,54-,55-,56+,57+,58+,59+,60+,61-,65+,66-,67-,68-,69+,70+,71+/m1/s1
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n/an/a 0.280n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase

Bioorg Med Chem Lett 11: 1273-6 (2001)


BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
Chitin synthase 1


(Candida albicans)		BDBM50089557
PNG
(5-[Butyl-((E)-6,6-dimethyl-hept-2-en-4-ynyl)-amino...)
Show SMILES CCCCN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C22H30N2O/c1-5-6-16-24(17-9-7-8-15-22(2,3)4)20-12-10-11-19-18(20)13-14-21(25)23-19/h7,9-12H,5-6,13-14,16-17H2,1-4H3,(H,23,25)/b9-7+
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n/an/a 0.350n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1

Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50335557
PNG
(CHEMBL1652605 | N,N-dipropyl-N'-[4-({[(1H-imidazol...)
Show SMILES CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
Show InChI InChI=1S/C28H45N7/c1-5-16-34(17-6-2)19-8-7-18-32(3)21-25-9-11-26(12-10-25)22-35(23-27-29-13-14-30-27)24-28-31-15-20-33(28)4/h9-15,20H,5-8,16-19,21-24H2,1-4H3,(H,29,30)
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antibodypedia
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MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.610n/an/an/an/an/an/a



National Institute of Infectious Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha form CXCR4 expressed in CHO cells by scintillation counting

Antimicrob Agents Chemother 53: 2940-8 (2009)


Article DOI: 10.1128/AAC.01727-08
BindingDB Entry DOI: 10.7270/Q2GF0TR7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50100333
PNG
(CHEMBL2371765 | RO-09-3655 derivative)
Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@]([H])(NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)[C@H](CCCNC(=O)[C@@H](CCCN)N(CCN)CCN)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@]1([H])[C@@H](O)CCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C
Show InChI InChI=1S/C80H136N18O24/c1-9-10-11-12-13-14-15-16-17-18-19-22-52-39-60(108)90-63(45(5)99)74(115)87-44(4)69(110)89-54(37-49-25-27-50(103)28-26-49)70(111)92-62(43(2)3)78(119)98-42-51(104)38-56(98)72(113)93-65(47(7)101)76(117)94-66(48(8)102)79(120)97-34-29-57(105)68(97)77(118)95-67(58(106)40-59(84)107)73(114)86-41-61(109)91-64(46(6)100)75(116)88-53(80(121)122-52)23-21-33-85-71(112)55(24-20-30-81)96(35-31-82)36-32-83/h25-28,43-48,51-58,62-68,99-106H,9-24,29-42,81-83H2,1-8H3,(H2,84,107)(H,85,112)(H,86,114)(H,87,115)(H,88,116)(H,89,110)(H,90,108)(H,91,109)(H,92,111)(H,93,113)(H,94,117)(H,95,118)/t44-,45-,46-,47-,48-,51-,52-,53+,54+,55-,56+,57+,58-,62+,63+,64+,65+,66+,67+,68+/m1/s1
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n/an/a 0.630n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase

Bioorg Med Chem Lett 11: 1273-6 (2001)


BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
Chitin synthase 1


(Candida albicans)		BDBM50089551
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-propyl-amin...)
Show SMILES CCCN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C21H28N2O/c1-5-15-23(16-8-6-7-14-21(2,3)4)19-11-9-10-18-17(19)12-13-20(24)22-18/h6,8-11H,5,12-13,15-16H2,1-4H3,(H,22,24)/b8-6+
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n/an/a 0.680n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1

Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
Chitin synthase 1


(Candida albicans)		BDBM50089540
PNG
(CHEMBL32125 | Phosphoric acid 5-[(6,6-dimethyl-hep...)
Show SMILES CCOP(=O)(OCC)OC1Cc2c(NC1=O)cccc2N(C)CC#CC#CC(C)(C)C
Show InChI InChI=1S/C23H31N2O5P/c1-7-28-31(27,29-8-2)30-21-17-18-19(24-22(21)26)13-12-14-20(18)25(6)16-11-9-10-15-23(3,4)5/h12-14,21H,7-8,16-17H2,1-6H3,(H,24,26)
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n/an/a 0.760n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1

Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50100331
PNG
(CHEMBL2371715 | RO-09-3655 derivative)
Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@]([H])(NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)[C@H](CCCN(CCCN)C(=O)[C@H](N)CCCN)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@]1([H])[C@@H](O)CCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C
Show InChI InChI=1S/C79H133N17O24/c1-9-10-11-12-13-14-15-16-17-18-19-23-51-38-59(106)88-62(44(5)97)72(112)85-43(4)68(108)87-54(36-48-26-28-49(101)29-27-48)69(109)90-61(42(2)3)77(117)96-41-50(102)37-55(96)70(110)91-64(46(7)99)74(114)92-65(47(8)100)78(118)95-35-30-56(103)67(95)75(115)93-66(57(104)39-58(83)105)71(111)84-40-60(107)89-63(45(6)98)73(113)86-53(79(119)120-51)25-21-33-94(34-22-32-81)76(116)52(82)24-20-31-80/h26-29,42-47,50-57,61-67,97-104H,9-25,30-41,80-82H2,1-8H3,(H2,83,105)(H,84,111)(H,85,112)(H,86,113)(H,87,108)(H,88,106)(H,89,107)(H,90,109)(H,91,110)(H,92,114)(H,93,115)/t43-,44-,45-,46-,47-,50-,51-,52-,53+,54+,55+,56+,57-,61+,62+,63+,64+,65+,66+,67+/m1/s1
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n/an/a 0.830n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase

Bioorg Med Chem Lett 11: 1273-6 (2001)


BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50100329
PNG
(CHEMBL2371727 | RO-09-3655 derivative)
Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@]([H])(NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)[C@H](CCCN(CCCN)C(=O)[C@@H](N)CCCN)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@]1([H])[C@@H](O)CCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C
Show InChI InChI=1S/C79H133N17O24/c1-9-10-11-12-13-14-15-16-17-18-19-23-51-38-59(106)88-62(44(5)97)72(112)85-43(4)68(108)87-54(36-48-26-28-49(101)29-27-48)69(109)90-61(42(2)3)77(117)96-41-50(102)37-55(96)70(110)91-64(46(7)99)74(114)92-65(47(8)100)78(118)95-35-30-56(103)67(95)75(115)93-66(57(104)39-58(83)105)71(111)84-40-60(107)89-63(45(6)98)73(113)86-53(79(119)120-51)25-21-33-94(34-22-32-81)76(116)52(82)24-20-31-80/h26-29,42-47,50-57,61-67,97-104H,9-25,30-41,80-82H2,1-8H3,(H2,83,105)(H,84,111)(H,85,112)(H,86,113)(H,87,108)(H,88,106)(H,89,107)(H,90,109)(H,91,110)(H,92,114)(H,93,115)/t43-,44-,45-,46-,47-,50-,51-,52+,53+,54+,55+,56+,57-,61+,62+,63+,64+,65+,66+,67+/m1/s1
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n/an/a 0.890n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase

Bioorg Med Chem Lett 11: 1273-6 (2001)


BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50100337
PNG
(CHEMBL2371766 | RO-09-3655 derivative)
Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@]([H])(NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)[C@H](CCCNC(=O)[C@H](CCCN)N(CCN)CCN)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@]1([H])[C@@H](O)CCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C
Show InChI InChI=1S/C80H136N18O24/c1-9-10-11-12-13-14-15-16-17-18-19-22-52-39-60(108)90-63(45(5)99)74(115)87-44(4)69(110)89-54(37-49-25-27-50(103)28-26-49)70(111)92-62(43(2)3)78(119)98-42-51(104)38-56(98)72(113)93-65(47(7)101)76(117)94-66(48(8)102)79(120)97-34-29-57(105)68(97)77(118)95-67(58(106)40-59(84)107)73(114)86-41-61(109)91-64(46(6)100)75(116)88-53(80(121)122-52)23-21-33-85-71(112)55(24-20-30-81)96(35-31-82)36-32-83/h25-28,43-48,51-58,62-68,99-106H,9-24,29-42,81-83H2,1-8H3,(H2,84,107)(H,85,112)(H,86,114)(H,87,115)(H,88,116)(H,89,110)(H,90,108)(H,91,109)(H,92,111)(H,93,113)(H,94,117)(H,95,118)/t44-,45-,46-,47-,48-,51-,52-,53+,54+,55+,56+,57+,58-,62+,63+,64+,65+,66+,67+,68+/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase

Bioorg Med Chem Lett 11: 1273-6 (2001)


BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
Chitin synthase 1


(Candida albicans)		BDBM50089563
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-ethyl-amino...)
Show SMILES CCN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C20H26N2O/c1-5-22(15-8-6-7-14-20(2,3)4)18-11-9-10-17-16(18)12-13-19(23)21-17/h6,8-11H,5,12-13,15H2,1-4H3,(H,21,23)/b8-6+
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n/an/a 0.900n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1

Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
Chitin synthase 1


(Candida albicans)		BDBM50089538
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-pentyl-amin...)
Show SMILES CCCCCN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C23H32N2O/c1-5-6-9-17-25(18-10-7-8-16-23(2,3)4)21-13-11-12-20-19(21)14-15-22(26)24-20/h7,10-13H,5-6,9,14-15,17-18H2,1-4H3,(H,24,26)/b10-7+
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n/an/a 1.10n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1

Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
Chitin synthase 1


(Candida albicans)		BDBM50089559
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-isopropyl-a...)
Show SMILES CC(C)N(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C21H28N2O/c1-16(2)23(15-8-6-7-14-21(3,4)5)19-11-9-10-18-17(19)12-13-20(24)22-18/h6,8-11,16H,12-13,15H2,1-5H3,(H,22,24)/b8-6+
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n/an/a 1.20n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1

Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50366679
PNG
(CHEMBL1793852 | MK-991)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](O)CCN
Show InChI InChI=1S/C52H88N10O15/c1-5-28(2)22-29(3)12-10-8-6-7-9-11-13-40(69)56-35-25-39(68)46(55-21-20-54)60-49(74)37-24-34(66)27-62(37)52(77)42(38(67)18-19-53)58-50(75)43(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)36-23-33(65)26-61(36)51(76)41(30(4)63)57-47(35)72/h14-17,28-30,33-39,41-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,75)(H,59,73)(H,60,74)/t28?,29?,30-,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+,44+,45+,46+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase

Bioorg Med Chem Lett 11: 1273-6 (2001)


BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50100336
PNG
(CHEMBL405487 | RO-09-3655 derivative)
Show SMILES CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCN)CCN)C(=O)O1
Show InChI InChI=1S/C75H126N16O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-49-36-56(101)83-59(42(5)92)69(107)80-41(4)65(103)82-51(34-46-23-25-47(96)26-24-46)66(104)85-58(40(2)3)73(111)91-39-48(97)35-52(91)67(105)86-61(44(7)94)71(109)87-62(45(8)95)74(112)90-31-27-53(98)64(90)72(110)88-63(54(99)37-55(78)100)68(106)79-38-57(102)84-60(43(6)93)70(108)81-50(75(113)114-49)22-20-30-89(32-28-76)33-29-77/h23-26,40-45,48-54,58-64,92-99H,9-22,27-39,76-77H2,1-8H3,(H2,78,100)(H,79,106)(H,80,107)(H,81,108)(H,82,103)(H,83,101)(H,84,102)(H,85,104)(H,86,105)(H,87,109)(H,88,110)/t41-,42-,43-,44-,45-,48-,49-,50+,51+,52+,53+,54-,58+,59-,60-,61-,62+,63+,64+/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase

Bioorg Med Chem Lett 11: 1273-6 (2001)


BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108434
PNG
(US8609688, 12)
Show SMILES CC(=O)NC1CCN(CC1)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C34H36N8O/c1-22(43)38-25-14-19-41(20-15-25)27-6-2-5-23(21-27)29-12-13-30-33(39-29)42(32(40-30)28-7-3-18-37-31(28)35)26-10-8-24(9-11-26)34(36)16-4-17-34/h2-3,5-13,18,21,25H,4,14-17,19-20,36H2,1H3,(H2,35,37)(H,38,43)
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n/an/a 1.44n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...

US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108434
PNG
(US8609688, 12)
Show SMILES CC(=O)NC1CCN(CC1)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C34H36N8O/c1-22(43)38-25-14-19-41(20-15-25)27-6-2-5-23(21-27)29-12-13-30-33(39-29)42(32(40-30)28-7-3-18-37-31(28)35)26-10-8-24(9-11-26)34(36)16-4-17-34/h2-3,5-13,18,21,25H,4,14-17,19-20,36H2,1H3,(H2,35,37)(H,38,43)
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n/an/a 1.44n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...

US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108430
PNG
(US8609688, 8)
Show SMILES C[C@@H](O)CNC(=O)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 |r|
Show InChI InChI=1S/C31H31N7O2/c1-19(39)18-35-30(40)21-6-2-5-20(17-21)25-12-13-26-29(36-25)38(28(37-26)24-7-3-16-34-27(24)32)23-10-8-22(9-11-23)31(33)14-4-15-31/h2-3,5-13,16-17,19,39H,4,14-15,18,33H2,1H3,(H2,32,34)(H,35,40)/t19-/m1/s1
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n/an/a 1.5n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...

US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108430
PNG
(US8609688, 8)
Show SMILES C[C@@H](O)CNC(=O)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 |r|
Show InChI InChI=1S/C31H31N7O2/c1-19(39)18-35-30(40)21-6-2-5-20(17-21)25-12-13-26-29(36-25)38(28(37-26)24-7-3-16-34-27(24)32)23-10-8-22(9-11-23)31(33)14-4-15-31/h2-3,5-13,16-17,19,39H,4,14-15,18,33H2,1H3,(H2,32,34)(H,35,40)/t19-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...

US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108428
PNG
(US8609688, 6)
Show SMILES CC(C)(O)C(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C31H31N7O2/c1-30(2,40)29(39)35-21-7-3-6-19(18-21)24-13-14-25-28(36-24)38(27(37-25)23-8-4-17-34-26(23)32)22-11-9-20(10-12-22)31(33)15-5-16-31/h3-4,6-14,17-18,40H,5,15-16,33H2,1-2H3,(H2,32,34)(H,35,39)
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n/an/a 1.63n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...

US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108428
PNG
(US8609688, 6)
Show SMILES CC(C)(O)C(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C31H31N7O2/c1-30(2,40)29(39)35-21-7-3-6-19(18-21)24-13-14-25-28(36-24)38(27(37-25)23-8-4-17-34-26(23)32)22-11-9-20(10-12-22)31(33)15-5-16-31/h3-4,6-14,17-18,40H,5,15-16,33H2,1-2H3,(H2,32,34)(H,35,39)
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n/an/a 1.63n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...

US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108426
PNG
(US8609688, 4)
Show SMILES CC(C)(C)C(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C32H33N7O/c1-31(2,3)30(40)36-22-8-4-7-20(19-22)25-14-15-26-29(37-25)39(28(38-26)24-9-5-18-35-27(24)33)23-12-10-21(11-13-23)32(34)16-6-17-32/h4-5,7-15,18-19H,6,16-17,34H2,1-3H3,(H2,33,35)(H,36,40)
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n/an/a 1.70n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...

US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108426
PNG
(US8609688, 4)
Show SMILES CC(C)(C)C(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C32H33N7O/c1-31(2,3)30(40)36-22-8-4-7-20(19-22)25-14-15-26-29(37-25)39(28(38-26)24-9-5-18-35-27(24)33)23-12-10-21(11-13-23)32(34)16-6-17-32/h4-5,7-15,18-19H,6,16-17,34H2,1-3H3,(H2,33,35)(H,36,40)
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n/an/a 1.70n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...

US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108440
PNG
(US8609688, 18)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1cccc(c1)N1CCS(=O)(=O)CC1
Show InChI InChI=1S/C31H31N7O2S/c32-28-25(6-2-15-34-28)29-36-27-12-11-26(21-4-1-5-24(20-21)37-16-18-41(39,40)19-17-37)35-30(27)38(29)23-9-7-22(8-10-23)31(33)13-3-14-31/h1-2,4-12,15,20H,3,13-14,16-19,33H2,(H2,32,34)
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n/an/a 1.79n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...

US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108440
PNG
(US8609688, 18)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1cccc(c1)N1CCS(=O)(=O)CC1
Show InChI InChI=1S/C31H31N7O2S/c32-28-25(6-2-15-34-28)29-36-27-12-11-26(21-4-1-5-24(20-21)37-16-18-41(39,40)19-17-37)35-30(27)38(29)23-9-7-22(8-10-23)31(33)13-3-14-31/h1-2,4-12,15,20H,3,13-14,16-19,33H2,(H2,32,34)
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n/an/a 1.79n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...

US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50222422
PNG
(6,7-diethoxy-4-(2-(3-(4-fluorophenyl)-1H-pyrazol-4...)
Show SMILES CCOc1cc2ncnc(C#Cc3c[nH]nc3-c3ccc(F)cc3)c2cc1OCC
Show InChI InChI=1S/C23H19FN4O2/c1-3-29-21-11-18-19(25-14-26-20(18)12-22(21)30-4-2)10-7-16-13-27-28-23(16)15-5-8-17(24)9-6-15/h5-6,8-9,11-14H,3-4H2,1-2H3,(H,27,28)
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n/an/a 1.80n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells

Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108436
PNG
(US8609688, 14)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1cccc(c1)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C35H36N8O/c36-31-28(6-2-17-38-31)32-40-30-14-13-29(39-33(30)43(32)26-11-9-25(10-12-26)35(37)15-3-16-35)24-4-1-5-27(22-24)41-18-20-42(21-19-41)34(44)23-7-8-23/h1-2,4-6,9-14,17,22-23H,3,7-8,15-16,18-21,37H2,(H2,36,38)
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n/an/a 1.84n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...

US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108436
PNG
(US8609688, 14)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1cccc(c1)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C35H36N8O/c36-31-28(6-2-17-38-31)32-40-30-14-13-29(39-33(30)43(32)26-11-9-25(10-12-26)35(37)15-3-16-35)24-4-1-5-27(22-24)41-18-20-42(21-19-41)34(44)23-7-8-23/h1-2,4-6,9-14,17,22-23H,3,7-8,15-16,18-21,37H2,(H2,36,38)
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n/an/a 1.84n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...

US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50096797
PNG
(CHEMBL2370665 | macrocyclic lipopeptidolactone der...)
Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@]([H])(NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)[C@H](CCCN(CCN)CCN)NC(=O)[C@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@]1([H])[C@@H](O)CCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C
Show InChI InChI=1S/C75H126N16O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-49-36-56(101)83-59(42(5)92)69(107)80-41(4)65(103)82-51(34-46-23-25-47(96)26-24-46)66(104)85-58(40(2)3)73(111)91-39-48(97)35-52(91)67(105)86-61(44(7)94)71(109)87-62(45(8)95)74(112)90-31-27-53(98)64(90)72(110)88-63(54(99)37-55(78)100)68(106)79-38-57(102)84-60(43(6)93)70(108)81-50(75(113)114-49)22-20-30-89(32-28-76)33-29-77/h23-26,40-45,48-54,58-64,92-99H,9-22,27-39,76-77H2,1-8H3,(H2,78,100)(H,79,106)(H,80,107)(H,81,108)(H,82,103)(H,83,101)(H,84,102)(H,85,104)(H,86,105)(H,87,109)(H,88,110)/t41-,42-,43-,44-,45-,48-,49-,50+,51+,52+,53+,54-,58+,59+,60-,61+,62+,63+,64+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans

Bioorg Med Chem Lett 11: 395-8 (2001)


BindingDB Entry DOI: 10.7270/Q28051W2
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108435
PNG
(US8609688, 13)
Show SMILES CCC(=O)N1CCN(CC1)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C34H36N8O/c1-2-30(43)41-20-18-40(19-21-41)26-7-3-6-23(22-26)28-13-14-29-33(38-28)42(32(39-29)27-8-4-17-37-31(27)35)25-11-9-24(10-12-25)34(36)15-5-16-34/h3-4,6-14,17,22H,2,5,15-16,18-21,36H2,1H3,(H2,35,37)
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n/an/a 2.15n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...

US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108435
PNG
(US8609688, 13)
Show SMILES CCC(=O)N1CCN(CC1)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C34H36N8O/c1-2-30(43)41-20-18-40(19-21-41)26-7-3-6-23(22-26)28-13-14-29-33(38-28)42(32(39-29)27-8-4-17-37-31(27)35)25-11-9-24(10-12-25)34(36)15-5-16-34/h3-4,6-14,17,22H,2,5,15-16,18-21,36H2,1H3,(H2,35,37)
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n/an/a 2.15n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...

US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108429
PNG
(US8609688, 7)
Show SMILES C[C@H](O)CNC(=O)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 |r|
Show InChI InChI=1S/C31H31N7O2/c1-19(39)18-35-30(40)21-6-2-5-20(17-21)25-12-13-26-29(36-25)38(28(37-26)24-7-3-16-34-27(24)32)23-10-8-22(9-11-23)31(33)14-4-15-31/h2-3,5-13,16-17,19,39H,4,14-15,18,33H2,1H3,(H2,32,34)(H,35,40)/t19-/m0/s1
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n/an/a 2.45n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...

US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108429
PNG
(US8609688, 7)
Show SMILES C[C@H](O)CNC(=O)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 |r|
Show InChI InChI=1S/C31H31N7O2/c1-19(39)18-35-30(40)21-6-2-5-20(17-21)25-12-13-26-29(36-25)38(28(37-26)24-7-3-16-34-27(24)32)23-10-8-22(9-11-23)31(33)14-4-15-31/h2-3,5-13,16-17,19,39H,4,14-15,18,33H2,1H3,(H2,32,34)(H,35,40)/t19-/m0/s1
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n/an/a 2.45n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...

US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108431
PNG
(US8609688, 9)
Show SMILES CN(C)C(=O)C1CCN(CC1)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C35H38N8O/c1-41(2)34(44)23-15-20-42(21-16-23)27-7-3-6-24(22-27)29-13-14-30-33(39-29)43(32(40-30)28-8-4-19-38-31(28)36)26-11-9-25(10-12-26)35(37)17-5-18-35/h3-4,6-14,19,22-23H,5,15-18,20-21,37H2,1-2H3,(H2,36,38)
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n/an/a 2.51n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...

US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108431
PNG
(US8609688, 9)
Show SMILES CN(C)C(=O)C1CCN(CC1)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C35H38N8O/c1-41(2)34(44)23-15-20-42(21-16-23)27-7-3-6-24(22-27)29-13-14-30-33(39-29)43(32(40-30)28-8-4-19-38-31(28)36)26-11-9-25(10-12-26)35(37)17-5-18-35/h3-4,6-14,19,22-23H,5,15-18,20-21,37H2,1-2H3,(H2,36,38)
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n/an/a 2.51n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...

US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50335557
PNG
(CHEMBL1652605 | N,N-dipropyl-N'-[4-({[(1H-imidazol...)
Show SMILES CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
Show InChI InChI=1S/C28H45N7/c1-5-16-34(17-6-2)19-8-7-18-32(3)21-25-9-11-26(12-10-25)22-35(23-27-29-13-14-30-27)24-28-31-15-20-33(28)4/h9-15,20H,5-8,16-19,21-24H2,1-4H3,(H,29,30)
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n/an/a 2.80n/an/an/an/an/an/a



National Institute of Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mab 12G5 binding to wild type CXCR4 expressed in HEK293 cells

Antimicrob Agents Chemother 53: 2940-8 (2009)


Article DOI: 10.1128/AAC.01727-08
BindingDB Entry DOI: 10.7270/Q2GF0TR7
More data for this
Ligand-Target Pair
Chitin synthase 1


(Candida albicans)		BDBM50089543
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-amin...)
Show SMILES CN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C19H24N2O/c1-19(2,3)13-6-5-7-14-21(4)17-10-8-9-16-15(17)11-12-18(22)20-16/h5,7-10H,11-12,14H2,1-4H3,(H,20,22)/b7-5+
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n/an/a 2.80n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1

Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50222428
PNG
((R)-4-(6,7-dimethoxyquinazolin-4-yl)-N,N-diethyl-2...)
Show SMILES CCN(CC)C(C)(Cc1ccccc1)C#Cc1ncnc2cc(OC)c(OC)cc12 |w:5.5|
Show InChI InChI=1S/C25H29N3O2/c1-6-28(7-2)25(3,17-19-11-9-8-10-12-19)14-13-21-20-15-23(29-4)24(30-5)16-22(20)27-18-26-21/h8-12,15-16,18H,6-7,17H2,1-5H3
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MMDB

KEGG

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n/an/a 3n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells

Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50495787
PNG
(CHEMBL3114956)
Show SMILES COc1ccc(cc1Cl)-c1nc2CCCS(=O)(=O)c2c(Nc2ccc(CC(O)=O)c(F)c2)n1
Show InChI InChI=1S/C22H19ClFN3O5S/c1-32-18-7-5-13(9-15(18)23)21-26-17-3-2-8-33(30,31)20(17)22(27-21)25-14-6-4-12(10-19(28)29)16(24)11-14/h4-7,9,11H,2-3,8,10H2,1H3,(H,28,29)(H,25,26,27)
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n/an/a 3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins

Bioorg Med Chem Lett 24: 893-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.076
BindingDB Entry DOI: 10.7270/Q2GX4FHW
More data for this
Ligand-Target Pair
Chitin synthase 1


(Candida albicans)		BDBM50089547
PNG
(5-[(6,6-Dimethyl-hepta-2,4-diynyl)-methyl-amino]-3...)
Show SMILES CN(CC#CC#CC(C)(C)C)c1cccc2NC(=O)C(O)Cc12
Show InChI InChI=1S/C19H22N2O2/c1-19(2,3)11-6-5-7-12-21(4)16-10-8-9-15-14(16)13-17(22)18(23)20-15/h8-10,17,22H,12-13H2,1-4H3,(H,20,23)
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n/an/a 3n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1

Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108425
PNG
(US8609688, 3)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1cccc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C31H29N7O/c32-27-24(6-2-17-34-27)28-37-26-14-13-25(20-4-1-5-22(18-20)35-30(39)19-7-8-19)36-29(26)38(28)23-11-9-21(10-12-23)31(33)15-3-16-31/h1-2,4-6,9-14,17-19H,3,7-8,15-16,33H2,(H2,32,34)(H,35,39)
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n/an/a 3.09n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...

US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108425
PNG
(US8609688, 3)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1cccc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C31H29N7O/c32-27-24(6-2-17-34-27)28-37-26-14-13-25(20-4-1-5-22(18-20)35-30(39)19-7-8-19)36-29(26)38(28)23-11-9-21(10-12-23)31(33)15-3-16-31/h1-2,4-6,9-14,17-19H,3,7-8,15-16,33H2,(H2,32,34)(H,35,39)
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n/an/a 3.09n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...

US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108433
PNG
(US8609688, 11)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1cccc(c1)N1CCC(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C37H40N8O2/c38-33-30(6-2-17-40-33)34-42-32-12-11-31(41-35(32)45(34)28-9-7-27(8-10-28)37(39)15-3-16-37)26-4-1-5-29(24-26)43-18-13-25(14-19-43)36(46)44-20-22-47-23-21-44/h1-2,4-12,17,24-25H,3,13-16,18-23,39H2,(H2,38,40)
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n/an/a 3.36n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...

US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108433
PNG
(US8609688, 11)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1cccc(c1)N1CCC(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C37H40N8O2/c38-33-30(6-2-17-40-33)34-42-32-12-11-31(41-35(32)45(34)28-9-7-27(8-10-28)37(39)15-3-16-37)26-4-1-5-29(24-26)43-18-13-25(14-19-43)36(46)44-20-22-47-23-21-44/h1-2,4-12,17,24-25H,3,13-16,18-23,39H2,(H2,38,40)
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n/an/a 3.36n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...

US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108438
PNG
(US8609688, 16)
Show SMILES CC(C)(C)C(=O)N1CCN(CC1)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C36H40N8O/c1-35(2,3)34(45)43-21-19-42(20-22-43)27-8-4-7-24(23-27)29-14-15-30-33(40-29)44(32(41-30)28-9-5-18-39-31(28)37)26-12-10-25(11-13-26)36(38)16-6-17-36/h4-5,7-15,18,23H,6,16-17,19-22,38H2,1-3H3,(H2,37,39)
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n/an/a 3.42n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...

US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108438
PNG
(US8609688, 16)
Show SMILES CC(C)(C)C(=O)N1CCN(CC1)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C36H40N8O/c1-35(2,3)34(45)43-21-19-42(20-22-43)27-8-4-7-24(23-27)29-14-15-30-33(40-29)44(32(41-30)28-9-5-18-39-31(28)37)26-12-10-25(11-13-26)36(38)16-6-17-36/h4-5,7-15,18,23H,6,16-17,19-22,38H2,1-3H3,(H2,37,39)
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US Patent
n/an/a 3.42n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...

US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50100334
PNG
(CHEMBL407924 | RO-09-3655 derivative)
Show SMILES CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)[C@H](N)CCCN)C(=O)O1
Show InChI InChI=1S/C76H126N16O24/c1-9-10-11-12-13-14-15-16-17-18-19-22-48-35-56(102)85-59(41(5)93)70(109)82-40(4)65(104)84-51(33-45-25-27-46(97)28-26-45)67(106)87-58(39(2)3)74(113)92-38-47(98)34-52(92)68(107)88-61(43(7)95)72(111)89-62(44(8)96)75(114)91-32-29-53(99)64(91)73(112)90-63(54(100)36-55(79)101)69(108)81-37-57(103)86-60(42(6)94)71(110)83-50(76(115)116-48)24-21-31-80-66(105)49(78)23-20-30-77/h25-28,39-44,47-54,58-64,93-100H,9-24,29-38,77-78H2,1-8H3,(H2,79,101)(H,80,105)(H,81,108)(H,82,109)(H,83,110)(H,84,104)(H,85,102)(H,86,103)(H,87,106)(H,88,107)(H,89,111)(H,90,112)/t40-,41-,42-,43-,44-,47-,48-,49-,50+,51+,52+,53+,54-,58+,59-,60-,61-,62+,63+,64+/m1/s1
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n/an/a 3.60n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase

Bioorg Med Chem Lett 11: 1273-6 (2001)


BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM108441
PNG
(US8609688, 19)
Show SMILES Nc1ncccc1-c1nc2ccc(Nc3ccccc3)nc2n1-c1ccc(cc1)C1(N)CCC1
Show InChI InChI=1S/C27H25N7/c28-24-21(8-4-17-30-24)25-32-22-13-14-23(31-19-6-2-1-3-7-19)33-26(22)34(25)20-11-9-18(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)(H,31,33)
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US Patent
n/an/a 3.77n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...

US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
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