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Compile Data Set for Download or QSAR

Found 147 hits with Last Name = 'singh' and Initial = 'i'   
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
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346873
PNG
(CHEMBL1797652)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C94H173N37O28/c1-46(2)42-63(84(151)116-50(6)91(158)159)126-81(148)61(30-32-66(99)136)122-76(143)55(23-11-15-35-96)120-79(146)59(27-19-38-109-93(103)104)124-86(153)65-29-21-41-131(65)90(157)49(5)115-75(142)54(22-10-14-34-95)117-69(139)44-111-68(138)43-112-87(154)70(51(7)133)128-85(152)64(45-132)127-80(147)56(24-12-16-36-97)121-78(145)58(26-18-37-108-92(101)102)119-74(141)48(4)114-88(155)71(52(8)134)129-83(150)62(31-33-67(100)137)123-77(144)57(25-13-17-40-113-107)125-89(156)72(53(9)135)130-82(149)60(118-73(140)47(3)98)28-20-39-110-94(105)106/h46-65,70-72,113,132-135H,10-45,95-98,107H2,1-9H3,(H2,99,136)(H2,100,137)(H,111,138)(H,112,154)(H,114,155)(H,115,142)(H,116,151)(H,117,139)(H,118,140)(H,119,141)(H,120,146)(H,121,145)(H,122,143)(H,123,144)(H,124,153)(H,125,156)(H,126,148)(H,127,147)(H,128,152)(H,129,150)(H,130,149)(H,158,159)(H4,101,102,108)(H4,103,104,109)(H4,105,106,110)/t47-,48-,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,70-,71-,72-/m0/s1
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4.40n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (178 to 831) (unknown origin) expressed in baculovirus infected insect Sf9 cells using diMeK4H3-21 as substrate by per...


ACS Med Chem Lett 5: 29-33 (2014)


Article DOI: 10.1021/ml4002997
BindingDB Entry DOI: 10.7270/Q2HT2QS9
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50446141
PNG
(CHEMBL3108901)
Show SMILES CC(N[C@H]1C[C@@H]1c1ccccc1)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C19H21NO2/c1-13(15-7-8-18-19(11-15)22-10-9-21-18)20-17-12-16(17)14-5-3-2-4-6-14/h2-8,11,13,16-17,20H,9-10,12H2,1H3/t13?,16-,17+/m1/s1
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5n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 using di-methylated H3-K4 peptide as substrate assessed as release of H2O2 preincubated for 15 mins followed by ...


ACS Med Chem Lett 5: 29-33 (2014)


Article DOI: 10.1021/ml4002997
BindingDB Entry DOI: 10.7270/Q2HT2QS9
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM101302
PNG
(CHEMBL3108900 | US8524717, 57)
Show SMILES CN1CCN(CC1)C(=O)CN[C@H]1C[C@@H]1c1ccc(cc1)-c1cc(F)ccc1C(F)(F)F |r|
Show InChI InChI=1S/C23H25F4N3O/c1-29-8-10-30(11-9-29)22(31)14-28-21-13-19(21)16-4-2-15(3-5-16)18-12-17(24)6-7-20(18)23(25,26)27/h2-7,12,19,21,28H,8-11,13-14H2,1H3/t19-,21+/m1/s1
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9n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 using di-methylated H3-K4 peptide as substrate assessed as release of H2O2 preincubated for 15 mins followed by ...


ACS Med Chem Lett 5: 29-33 (2014)


Article DOI: 10.1021/ml4002997
BindingDB Entry DOI: 10.7270/Q2HT2QS9
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346870
PNG
(CHEMBL1797647)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C93H169N35O28S/c1-45(2)41-62(83(148)113-49(6)90(155)156)123-79(144)59(28-30-65(98)133)119-75(140)54(22-12-15-34-95)117-77(142)57(25-18-37-107-92(102)103)121-85(150)64-27-20-39-128(64)89(154)48(5)112-74(139)53(21-11-14-33-94)114-68(136)43-109-67(135)42-110-86(151)69(50(7)130)125-84(149)63(44-129)124-78(143)55(23-13-16-35-96)118-76(141)56(24-17-36-106-91(100)101)116-73(138)47(4)111-87(152)70(51(8)131)126-82(147)60(29-31-66(99)134)120-80(145)61(32-40-157-10)122-88(153)71(52(9)132)127-81(146)58(115-72(137)46(3)97)26-19-38-108-93(104)105/h45-64,69-71,129-132H,11-44,94-97H2,1-10H3,(H2,98,133)(H2,99,134)(H,109,135)(H,110,151)(H,111,152)(H,112,139)(H,113,148)(H,114,136)(H,115,137)(H,116,138)(H,117,142)(H,118,141)(H,119,140)(H,120,145)(H,121,150)(H,122,153)(H,123,144)(H,124,143)(H,125,149)(H,126,147)(H,127,146)(H,155,156)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-/m0/s1
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40n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using methylated H3-K4 peptide as substrate by peroxidase-coupled assay


ACS Med Chem Lett 5: 29-33 (2014)


Article DOI: 10.1021/ml4002997
BindingDB Entry DOI: 10.7270/Q2HT2QS9
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50458057
PNG
(CHEMBL4210908)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C94H173N35O27S/c1-47(2)43-64(84(148)114-51(6)91(155)156)124-80(144)62(31-32-67(100)134)121-76(140)56(24-12-16-35-96)118-78(142)60(28-20-39-108-93(103)104)122-86(150)66-30-22-41-129(66)90(154)50(5)113-75(139)55(23-11-15-34-95)115-69(136)45-110-68(135)44-111-87(151)70(52(7)131)126-85(149)65(46-130)125-79(143)57(25-13-17-36-97)119-77(141)59(27-19-38-107-92(101)102)117-74(138)49(4)112-88(152)71(53(8)132)127-82(146)58(26-14-18-37-98)120-81(145)63(33-42-157-10)123-89(153)72(54(9)133)128-83(147)61(116-73(137)48(3)99)29-21-40-109-94(105)106/h47-66,70-72,130-133H,11-46,95-99H2,1-10H3,(H2,100,134)(H,110,135)(H,111,151)(H,112,152)(H,113,139)(H,114,148)(H,115,136)(H,116,137)(H,117,138)(H,118,142)(H,119,141)(H,120,145)(H,121,140)(H,122,150)(H,123,153)(H,124,144)(H,125,143)(H,126,149)(H,127,146)(H,128,147)(H,155,156)(H4,101,102,107)(H4,103,104,108)(H4,105,106,109)/t48-,49-,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,70-,71-,72-/m0/s1
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40n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of LSD1/CoREST (unknown origin)


Eur J Med Chem 148: 210-220 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.098
BindingDB Entry DOI: 10.7270/Q2N0195V
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A/REST corepressor 1 [4-485]


(Homo sapiens (Human))
BDBM50346870
PNG
(CHEMBL1797647)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C93H169N35O28S/c1-45(2)41-62(83(148)113-49(6)90(155)156)123-79(144)59(28-30-65(98)133)119-75(140)54(22-12-15-34-95)117-77(142)57(25-18-37-107-92(102)103)121-85(150)64-27-20-39-128(64)89(154)48(5)112-74(139)53(21-11-14-33-94)114-68(136)43-109-67(135)42-110-86(151)69(50(7)130)125-84(149)63(44-129)124-78(143)55(23-13-16-35-96)118-76(141)56(24-17-36-106-91(100)101)116-73(138)47(4)111-87(152)70(51(8)131)126-82(147)60(29-31-66(99)134)120-80(145)61(32-40-157-10)122-88(153)71(52(9)132)127-81(146)58(115-72(137)46(3)97)26-19-38-108-93(104)105/h45-64,69-71,129-132H,11-44,94-97H2,1-10H3,(H2,98,133)(H2,99,134)(H,109,135)(H,110,151)(H,111,152)(H,112,139)(H,113,148)(H,114,136)(H,115,137)(H,116,138)(H,117,142)(H,118,141)(H,119,140)(H,120,145)(H,121,150)(H,122,153)(H,123,144)(H,124,143)(H,125,149)(H,126,147)(H,127,146)(H,155,156)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-/m0/s1
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50n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LSD1/CoREST complex expressed in Escherichia coli using methylated H3-K4 peptide as substrate by peroxidase-coupled a...


ACS Med Chem Lett 5: 29-33 (2014)


Article DOI: 10.1021/ml4002997
BindingDB Entry DOI: 10.7270/Q2HT2QS9
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346875
PNG
(CHEMBL1797648)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7](-[#6])-[#6]C#C)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C98H176N36O28/c1-12-43-133(11)44-20-16-28-61(127-93(159)76(57(10)138)132-86(152)64(120-77(143)51(4)102)31-23-42-113-98(109)110)81(147)125-66(34-36-71(104)140)87(153)131-75(56(9)137)92(158)116-52(5)78(144)121-62(29-21-40-111-96(105)106)82(148)123-60(27-15-19-39-101)84(150)129-68(49-135)89(155)130-74(55(8)136)91(157)115-47-72(141)114-48-73(142)119-58(25-13-17-37-99)79(145)117-53(6)94(160)134-45-24-32-69(134)90(156)126-63(30-22-41-112-97(107)108)83(149)122-59(26-14-18-38-100)80(146)124-65(33-35-70(103)139)85(151)128-67(46-50(2)3)88(154)118-54(7)95(161)162/h1,50-69,74-76,135-138H,13-49,99-102H2,2-11H3,(H2,103,139)(H2,104,140)(H,114,141)(H,115,157)(H,116,158)(H,117,145)(H,118,154)(H,119,142)(H,120,143)(H,121,144)(H,122,149)(H,123,148)(H,124,146)(H,125,147)(H,126,156)(H,127,159)(H,128,151)(H,129,150)(H,130,155)(H,131,153)(H,132,152)(H,161,162)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t51-,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,76-/m0/s1
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107n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (178 to 831) (unknown origin) expressed in baculovirus infected insect Sf9 cells using diMeK4H3-21 as substrate by per...


ACS Med Chem Lett 5: 29-33 (2014)


Article DOI: 10.1021/ml4002997
BindingDB Entry DOI: 10.7270/Q2HT2QS9
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50446142
PNG
(CHEMBL3108892)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6@@H]-1-[#6]-[#6@H]-1-c1ccccc1)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C103H180N36O28/c1-52(2)47-72(93(159)124-56(6)100(166)167)134-90(156)69(35-37-75(108)144)130-85(151)63(28-14-18-40-105)128-88(154)67(32-22-44-118-102(112)113)132-95(161)74-34-24-46-139(74)99(165)55(5)123-84(150)62(27-13-17-39-104)125-78(147)50-120-77(146)49-121-96(162)79(57(7)141)136-94(160)73(51-140)135-89(155)64(29-15-19-41-106)129-87(153)66(31-21-43-117-101(110)111)127-83(149)54(4)122-97(163)80(58(8)142)137-92(158)70(36-38-76(109)145)131-86(152)65(30-16-20-42-116-71-48-61(71)60-25-11-10-12-26-60)133-98(164)81(59(9)143)138-91(157)68(126-82(148)53(3)107)33-23-45-119-103(114)115/h10-12,25-26,52-59,61-74,79-81,116,140-143H,13-24,27-51,104-107H2,1-9H3,(H2,108,144)(H2,109,145)(H,120,146)(H,121,162)(H,122,163)(H,123,150)(H,124,159)(H,125,147)(H,126,148)(H,127,149)(H,128,154)(H,129,153)(H,130,151)(H,131,152)(H,132,161)(H,133,164)(H,134,156)(H,135,155)(H,136,160)(H,137,158)(H,138,157)(H,166,167)(H4,110,111,117)(H4,112,113,118)(H4,114,115,119)/t53-,54-,55-,56-,57+,58+,59+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72-,73-,74-,79-,80-,81-/m0/s1
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120n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (unknown origin) using di-methylated H3-K4 peptide as substrate incubated for 5 mins prior to substrate addition by fl...


ACS Med Chem Lett 5: 29-33 (2014)


Article DOI: 10.1021/ml4002997
BindingDB Entry DOI: 10.7270/Q2HT2QS9
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50446143
PNG
(CHEMBL3108897)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@H]-1-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6]-1=O)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C96H174N36O26S/c1-48(2)45-66(88(153)115-50(4)75(102)140)128-83(148)63(31-33-68(101)136)124-79(144)57(24-12-16-37-98)122-82(147)61(28-20-41-111-95(105)106)126-89(154)67-30-22-43-132(67)93(158)52(6)117-78(143)56(23-11-15-36-97)118-71(139)47-113-70(138)46-114-90(155)72(53(7)133)129-87(152)64-32-34-69(137)109-39-18-14-26-59(123-84(149)65(35-44-159-10)127-92(157)74(55(9)135)131-86(151)62(119-76(141)49(3)100)29-21-42-112-96(107)108)85(150)130-73(54(8)134)91(156)116-51(5)77(142)120-60(27-19-40-110-94(103)104)81(146)121-58(80(145)125-64)25-13-17-38-99/h48-67,72-74,133-135H,11-47,97-100H2,1-10H3,(H2,101,136)(H2,102,140)(H,109,137)(H,113,138)(H,114,155)(H,115,153)(H,116,156)(H,117,143)(H,118,139)(H,119,141)(H,120,142)(H,121,146)(H,122,147)(H,123,149)(H,124,144)(H,125,145)(H,126,154)(H,127,157)(H,128,148)(H,129,152)(H,130,150)(H,131,151)(H4,103,104,110)(H4,105,106,111)(H4,107,108,112)/t49-,50-,51-,52-,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-/m0/s1
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385n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 peptide as substrate preincubated for 30 mins followed by substrate additio...


ACS Med Chem Lett 5: 29-33 (2014)


Article DOI: 10.1021/ml4002997
BindingDB Entry DOI: 10.7270/Q2HT2QS9
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346869
PNG
(CHEMBL1797646)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C94H172N36O28/c1-46(2)42-63(84(150)115-50(6)91(157)158)125-81(147)61(30-32-66(100)135)121-76(142)55(23-11-15-35-96)119-79(145)59(27-19-39-109-93(104)105)123-86(152)65-29-21-41-130(65)90(156)49(5)114-75(141)54(22-10-14-34-95)116-69(138)44-111-68(137)43-112-87(153)70(51(7)132)127-85(151)64(45-131)126-80(146)56(24-12-16-36-97)120-78(144)58(26-18-38-108-92(102)103)118-74(140)48(4)113-88(154)71(52(8)133)128-83(149)62(31-33-67(101)136)122-77(143)57(25-13-17-37-98)124-89(155)72(53(9)134)129-82(148)60(117-73(139)47(3)99)28-20-40-110-94(106)107/h46-65,70-72,131-134H,10-45,95-99H2,1-9H3,(H2,100,135)(H2,101,136)(H,111,137)(H,112,153)(H,113,154)(H,114,141)(H,115,150)(H,116,138)(H,117,139)(H,118,140)(H,119,145)(H,120,144)(H,121,142)(H,122,143)(H,123,152)(H,124,155)(H,125,147)(H,126,146)(H,127,151)(H,128,149)(H,129,148)(H,157,158)(H4,102,103,108)(H4,104,105,109)(H4,106,107,110)/t47-,48-,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,70-,71-,72-/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4 peptide as substrate by Dixon p...


ACS Med Chem Lett 5: 29-33 (2014)


Article DOI: 10.1021/ml4002997
BindingDB Entry DOI: 10.7270/Q2HT2QS9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6348
PNG
(2-Aminoquinazoline 27 | 8-cyclopentyl-2-{[3-fluoro...)
Show SMILES Oc1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2c1C1CCCC1
Show InChI InChI=1S/C23H26FN5O/c24-18-13-17(6-7-19(18)29-11-9-25-10-12-29)27-23-26-14-16-5-8-20(30)21(22(16)28-23)15-3-1-2-4-15/h5-8,13-15,25,30H,1-4,9-12H2,(H,26,27,28)
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n/an/a 1n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6341
PNG
(2-Aminoquinazoline 20 | 8-cyclopentyl-7-methoxy-N-...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCNCC3)nc2c1C1CCCC1
Show InChI InChI=1S/C24H29N5O/c1-30-21-11-6-18-16-26-24(28-23(18)22(21)17-4-2-3-5-17)27-19-7-9-20(10-8-19)29-14-12-25-13-15-29/h6-11,16-17,25H,2-5,12-15H2,1H3,(H,26,27,28)
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n/an/a 1n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6347
PNG
(2-Aminoquinazoline 26 | 8-cyclopentyl-2-{[4-(piper...)
Show SMILES Oc1ccc2cnc(Nc3ccc(cc3)N3CCNCC3)nc2c1C1CCCC1
Show InChI InChI=1S/C23H27N5O/c29-20-10-5-17-15-25-23(27-22(17)21(20)16-3-1-2-4-16)26-18-6-8-19(9-7-18)28-13-11-24-12-14-28/h5-10,15-16,24,29H,1-4,11-14H2,(H,25,26,27)
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n/an/a 1n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6344
PNG
(2-Aminoquinazoline 23 | 2-amino-1-(4-{4-[(8-cyclop...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCN(CC3)C(=O)CN)nc2c1C1CCCC1
Show InChI InChI=1S/C26H32N6O2/c1-34-22-11-6-19-17-28-26(30-25(19)24(22)18-4-2-3-5-18)29-20-7-9-21(10-8-20)31-12-14-32(15-13-31)23(33)16-27/h6-11,17-18H,2-5,12-16,27H2,1H3,(H,28,29,30)
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n/an/a 2n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6343
PNG
(1-(4-{4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)a...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCN(CC3)C(C)=O)nc2c1C1CCCC1
Show InChI InChI=1S/C26H31N5O2/c1-18(32)30-13-15-31(16-14-30)22-10-8-21(9-11-22)28-26-27-17-20-7-12-23(33-2)24(25(20)29-26)19-5-3-4-6-19/h7-12,17,19H,3-6,13-16H2,1-2H3,(H,27,28,29)
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n/an/a 2n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6346
PNG
(2-Aminoquinazoline 25 | 8-cyclopentyl-2-{[4-(morph...)
Show SMILES Oc1ccc2cnc(Nc3ccc(cc3)N3CCOCC3)nc2c1C1CCCC1
Show InChI InChI=1S/C23H26N4O2/c28-20-10-5-17-15-24-23(26-22(17)21(20)16-3-1-2-4-16)25-18-6-8-19(9-7-18)27-11-13-29-14-12-27/h5-10,15-16,28H,1-4,11-14H2,(H,24,25,26)
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n/an/a 3n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6342
PNG
(2-Aminoquinazoline 21 | 8-cyclopentyl-N-[3-fluoro-...)
Show SMILES COc1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2c1C1CCCC1
Show InChI InChI=1S/C24H28FN5O/c1-31-21-9-6-17-15-27-24(29-23(17)22(21)16-4-2-3-5-16)28-18-7-8-20(19(25)14-18)30-12-10-26-11-13-30/h6-9,14-16,26H,2-5,10-13H2,1H3,(H,27,28,29)
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n/an/a 4n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6334
PNG
(2-Aminoquinazoline 12 | N-[3-fluoro-4-(piperazin-1...)
Show SMILES COc1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2c1C(C)C
Show InChI InChI=1S/C22H26FN5O/c1-14(2)20-19(29-3)7-4-15-13-25-22(27-21(15)20)26-16-5-6-18(17(23)12-16)28-10-8-24-9-11-28/h4-7,12-14,24H,8-11H2,1-3H3,(H,25,26,27)
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n/an/a 7n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6335
PNG
(2-Aminoquinazoline 14 | 2-amino-1-[4-(4-{[7-methox...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCN(CC3)C(=O)CN)nc2c1C(C)C
Show InChI InChI=1S/C24H30N6O2/c1-16(2)22-20(32-3)9-4-17-15-26-24(28-23(17)22)27-18-5-7-19(8-6-18)29-10-12-30(13-11-29)21(31)14-25/h4-9,15-16H,10-14,25H2,1-3H3,(H,26,27,28)
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n/an/a 10n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6339
PNG
(2-Aminoquinazoline 18 | 8-cyclopentyl-7-methoxy-N-...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCCCC3)nc2c1C1CCCC1
Show InChI InChI=1S/C25H30N4O/c1-30-22-14-9-19-17-26-25(28-24(19)23(22)18-7-3-4-8-18)27-20-10-12-21(13-11-20)29-15-5-2-6-16-29/h9-14,17-18H,2-8,15-16H2,1H3,(H,26,27,28)
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n/an/a 11n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6330
PNG
(2-Aminoquinazoline 8 | N-[4-(3-aminopyrrolidin-1-y...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCC(N)C3)nc2c1C(C)C
Show InChI InChI=1S/C22H27N5O/c1-14(2)20-19(28-3)9-4-15-12-24-22(26-21(15)20)25-17-5-7-18(8-6-17)27-11-10-16(23)13-27/h4-9,12,14,16H,10-11,13,23H2,1-3H3,(H,24,25,26)
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n/an/a 11n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6352
PNG
(2-Aminoquinazoline 31 | 8-cyclopentyl-5-methyl-2-{...)
Show SMILES Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(cc3)N3CCNCC3)ncc12
Show InChI InChI=1S/C23H28N6O/c1-16-14-21(30)29(19-4-2-3-5-19)22-20(16)15-25-23(27-22)26-17-6-8-18(9-7-17)28-12-10-24-11-13-28/h6-9,14-15,19,24H,2-5,10-13H2,1H3,(H,25,26,27)
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n/an/a 14n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6333
PNG
(2-Aminoquinazoline 11 | 7-methoxy-N-[4-(piperazin-...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCNCC3)nc2c1C(C)C
Show InChI InChI=1S/C22H27N5O/c1-15(2)20-19(28-3)9-4-16-14-24-22(26-21(16)20)25-17-5-7-18(8-6-17)27-12-10-23-11-13-27/h4-9,14-15,23H,10-13H2,1-3H3,(H,24,25,26)
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n/an/a 16n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6340
PNG
(2-Aminoquinazoline 19 | 8-cyclopentyl-7-methoxy-N-...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCOCC3)nc2c1C1CCCC1
Show InChI InChI=1S/C24H28N4O2/c1-29-21-11-6-18-16-25-24(27-23(18)22(21)17-4-2-3-5-17)26-19-7-9-20(10-8-19)28-12-14-30-15-13-28/h6-11,16-17H,2-5,12-15H2,1H3,(H,25,26,27)
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n/an/a 18n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6351
PNG
(2-Aminoquinazoline 30 | 8-cyclopentyl-5-methyl-2-{...)
Show SMILES Cc1cc(O)c(C2CCCC2)c2nc(Nc3ccc(cc3)N3CCNCC3)ncc12
Show InChI InChI=1S/C24H29N5O/c1-16-14-21(30)22(17-4-2-3-5-17)23-20(16)15-26-24(28-23)27-18-6-8-19(9-7-18)29-12-10-25-11-13-29/h6-9,14-15,17,25,30H,2-5,10-13H2,1H3,(H,26,27,28)
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n/an/a 20n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6353
PNG
(1-[4-(4-{[7-methoxy-8-(propan-2-yl)quinazolin-2-yl...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCN(CC3)C(C)=O)nc2c1C(C)C
Show InChI InChI=1S/C24H29N5O2/c1-16(2)22-21(31-4)10-5-18-15-25-24(27-23(18)22)26-19-6-8-20(9-7-19)29-13-11-28(12-14-29)17(3)30/h5-10,15-16H,11-14H2,1-4H3,(H,25,26,27)
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n/an/a 25n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM6341
PNG
(2-Aminoquinazoline 20 | 8-cyclopentyl-7-methoxy-N-...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCNCC3)nc2c1C1CCCC1
Show InChI InChI=1S/C24H29N5O/c1-30-21-11-6-18-16-26-24(28-23(18)22(21)17-4-2-3-5-17)27-19-7-9-20(10-8-19)29-14-12-25-13-15-29/h6-11,16-17,25H,2-5,12-15H2,1H3,(H,26,27,28)
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n/an/a 28n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))
BDBM6347
PNG
(2-Aminoquinazoline 26 | 8-cyclopentyl-2-{[4-(piper...)
Show SMILES Oc1ccc2cnc(Nc3ccc(cc3)N3CCNCC3)nc2c1C1CCCC1
Show InChI InChI=1S/C23H27N5O/c29-20-10-5-17-15-25-23(27-22(17)21(20)16-3-1-2-4-16)26-18-6-8-19(9-7-18)28-13-11-24-12-14-28/h5-10,15-16,24,29H,1-4,11-14H2,(H,25,26,27)
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n/an/a 30n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(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 40n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of COX1-mediated PGH2 production by enzyme immunoassay


Bioorg Med Chem 17: 5044-53 (2009)


Article DOI: 10.1016/j.bmc.2009.05.065
BindingDB Entry DOI: 10.7270/Q2X92BCX
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6331
PNG
(2-Aminoquinazoline 9 | 7-methoxy-N-[4-(piperidin-1...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCCCC3)nc2c1C(C)C
Show InChI InChI=1S/C23H28N4O/c1-16(2)21-20(28-3)12-7-17-15-24-23(26-22(17)21)25-18-8-10-19(11-9-18)27-13-5-4-6-14-27/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,24,25,26)
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n/an/a 52n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6332
PNG
(2-Aminoquinazoline 10 | 7-methoxy-N-[4-(morpholin-...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCOCC3)nc2c1C(C)C
Show InChI InChI=1S/C22H26N4O2/c1-15(2)20-19(27-3)9-4-16-14-23-22(25-21(16)20)24-17-5-7-18(8-6-17)26-10-12-28-13-11-26/h4-9,14-15H,10-13H2,1-3H3,(H,23,24,25)
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n/an/a 52n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6349
PNG
(2-Aminoquinazoline 28 | 8-cyclopentyl-7-methoxy-5-...)
Show SMILES COc1cc(C)c2cnc(Nc3ccc(cc3)N3CCNCC3)nc2c1C1CCCC1
Show InChI InChI=1S/C25H31N5O/c1-17-15-22(31-2)23(18-5-3-4-6-18)24-21(17)16-27-25(29-24)28-19-7-9-20(10-8-19)30-13-11-26-12-14-30/h7-10,15-16,18,26H,3-6,11-14H2,1-2H3,(H,27,28,29)
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n/an/a 55n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM6342
PNG
(2-Aminoquinazoline 21 | 8-cyclopentyl-N-[3-fluoro-...)
Show SMILES COc1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2c1C1CCCC1
Show InChI InChI=1S/C24H28FN5O/c1-31-21-9-6-17-15-27-24(29-23(17)22(21)16-4-2-3-5-16)28-18-7-8-20(19(25)14-18)30-12-10-26-11-13-30/h6-9,14-16,26H,2-5,10-13H2,1H3,(H,27,28,29)
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n/an/a 62n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM6347
PNG
(2-Aminoquinazoline 26 | 8-cyclopentyl-2-{[4-(piper...)
Show SMILES Oc1ccc2cnc(Nc3ccc(cc3)N3CCNCC3)nc2c1C1CCCC1
Show InChI InChI=1S/C23H27N5O/c29-20-10-5-17-15-25-23(27-22(17)21(20)16-3-1-2-4-16)26-18-6-8-19(9-7-18)28-13-11-24-12-14-28/h5-10,15-16,24,29H,1-4,11-14H2,(H,25,26,27)
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n/an/a 82n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM6344
PNG
(2-Aminoquinazoline 23 | 2-amino-1-(4-{4-[(8-cyclop...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCN(CC3)C(=O)CN)nc2c1C1CCCC1
Show InChI InChI=1S/C26H32N6O2/c1-34-22-11-6-19-17-28-26(30-25(19)24(22)18-4-2-3-5-18)29-20-7-9-21(10-8-20)31-12-14-32(15-13-31)23(33)16-27/h6-11,17-18H,2-5,12-16,27H2,1H3,(H,28,29,30)
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n/an/a 95n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50458056
PNG
(CHEMBL4208031)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C95H172N36O25S/c1-48(2)45-66(88(152)114-50(4)74(101)138)128-84(148)63(31-33-68(100)134)124-80(144)57(24-12-16-37-97)122-83(147)61(28-20-41-110-94(104)105)126-89(153)67-30-22-43-131(67)92(156)53(7)117-78(142)56(23-11-15-36-96)118-71(137)47-112-70(136)46-113-76(140)51(5)115-79(143)64-32-34-69(135)108-39-18-14-26-59(123-85(149)65(35-44-157-10)127-91(155)73(55(9)133)130-87(151)62(119-75(139)49(3)99)29-21-42-111-95(106)107)86(150)129-72(54(8)132)90(154)116-52(6)77(141)120-60(27-19-40-109-93(102)103)82(146)121-58(81(145)125-64)25-13-17-38-98/h48-67,72-73,132-133H,11-47,96-99H2,1-10H3,(H2,100,134)(H2,101,138)(H,108,135)(H,112,136)(H,113,140)(H,114,152)(H,115,143)(H,116,154)(H,117,142)(H,118,137)(H,119,139)(H,120,141)(H,121,146)(H,122,147)(H,123,149)(H,124,144)(H,125,145)(H,126,153)(H,127,155)(H,128,148)(H,129,150)(H,130,151)(H4,102,103,109)(H4,104,105,110)(H4,106,107,111)/t49-,50-,51-,52-,53-,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-/m0/s1
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n/an/a 107n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LSD1/CoREST preincubated for 5 mins followed by ART-(N,N-dimethyl-K)-QTARKSTGGKAPRKQLA substrate addition measured af...


Eur J Med Chem 148: 210-220 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.098
BindingDB Entry DOI: 10.7270/Q2N0195V
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50458056
PNG
(CHEMBL4208031)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C95H172N36O25S/c1-48(2)45-66(88(152)114-50(4)74(101)138)128-84(148)63(31-33-68(100)134)124-80(144)57(24-12-16-37-97)122-83(147)61(28-20-41-110-94(104)105)126-89(153)67-30-22-43-131(67)92(156)53(7)117-78(142)56(23-11-15-36-96)118-71(137)47-112-70(136)46-113-76(140)51(5)115-79(143)64-32-34-69(135)108-39-18-14-26-59(123-85(149)65(35-44-157-10)127-91(155)73(55(9)133)130-87(151)62(119-75(139)49(3)99)29-21-42-111-95(106)107)86(150)129-72(54(8)132)90(154)116-52(6)77(141)120-60(27-19-40-109-93(102)103)82(146)121-58(81(145)125-64)25-13-17-38-98/h48-67,72-73,132-133H,11-47,96-99H2,1-10H3,(H2,100,134)(H2,101,138)(H,108,135)(H,112,136)(H,113,140)(H,114,152)(H,115,143)(H,116,154)(H,117,142)(H,118,137)(H,119,139)(H,120,141)(H,121,146)(H,122,147)(H,123,149)(H,124,144)(H,125,145)(H,126,153)(H,127,155)(H,128,148)(H,129,150)(H,130,151)(H4,102,103,109)(H4,104,105,110)(H4,106,107,111)/t49-,50-,51-,52-,53-,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-/m0/s1
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n/an/a 107n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LSD1/CoREST preincubated for 5 mins followed by ART-(N,N-dimethyl-K)-QTARKSTGGKAPRKQLA substrate addition measured af...


Eur J Med Chem 148: 210-220 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.098
BindingDB Entry DOI: 10.7270/Q2N0195V
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM6348
PNG
(2-Aminoquinazoline 27 | 8-cyclopentyl-2-{[3-fluoro...)
Show SMILES Oc1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2c1C1CCCC1
Show InChI InChI=1S/C23H26FN5O/c24-18-13-17(6-7-19(18)29-11-9-25-10-12-29)27-23-26-14-16-5-8-20(30)21(22(16)28-23)15-3-1-2-4-15/h5-8,13-15,25,30H,1-4,9-12H2,(H,26,27,28)
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n/an/a 112n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6338
PNG
(2-Aminoquinazoline 17 | N-[4-(3-aminopyrrolidin-1-...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCC(N)C3)nc2c1C1CCCC1
Show InChI InChI=1S/C24H29N5O/c1-30-21-11-6-17-14-26-24(28-23(17)22(21)16-4-2-3-5-16)27-19-7-9-20(10-8-19)29-13-12-18(25)15-29/h6-11,14,16,18H,2-5,12-13,15,25H2,1H3,(H,26,27,28)
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n/an/a 115n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6328
PNG
(2-Aminoquinazoline 6 | 7-methoxy-N-phenyl-8-(propa...)
Show SMILES COc1ccc2cnc(Nc3ccccc3)nc2c1C(C)C
Show InChI InChI=1S/C18H19N3O/c1-12(2)16-15(22-3)10-9-13-11-19-18(21-17(13)16)20-14-7-5-4-6-8-14/h4-12H,1-3H3,(H,19,20,21)
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n/an/a 125n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))
BDBM6341
PNG
(2-Aminoquinazoline 20 | 8-cyclopentyl-7-methoxy-N-...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCNCC3)nc2c1C1CCCC1
Show InChI InChI=1S/C24H29N5O/c1-30-21-11-6-18-16-26-24(28-23(18)22(21)17-4-2-3-5-17)27-19-7-9-20(10-8-19)29-14-12-25-13-15-29/h6-11,16-17,25H,2-5,12-15H2,1H3,(H,26,27,28)
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n/an/a 132n/an/an/an/a7.425



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50458055
PNG
(CHEMBL4214605)
Show SMILES CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(=O)N[C@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C95H172N36O25S/c1-48(2)45-66(88(152)114-50(4)74(101)138)128-84(148)63(31-33-68(100)134)125-80(144)57(24-12-16-37-97)123-83(147)62(29-21-42-111-95(106)107)127-89(153)67-30-22-43-131(67)92(156)53(7)117-78(142)56(23-11-15-36-96)118-71(137)47-112-70(136)46-113-90(154)72(54(8)132)129-87(151)64-32-34-69(135)108-39-18-14-26-59(124-85(149)65(35-44-157-10)121-76(140)51(5)115-79(143)60(119-75(139)49(3)99)27-19-40-109-93(102)103)86(150)130-73(55(9)133)91(155)116-52(6)77(141)120-61(28-20-41-110-94(104)105)82(146)122-58(81(145)126-64)25-13-17-38-98/h48-67,72-73,132-133H,11-47,96-99H2,1-10H3,(H2,100,134)(H2,101,138)(H,108,135)(H,112,136)(H,113,154)(H,114,152)(H,115,143)(H,116,155)(H,117,142)(H,118,137)(H,119,139)(H,120,141)(H,121,140)(H,122,146)(H,123,147)(H,124,149)(H,125,144)(H,126,145)(H,127,153)(H,128,148)(H,129,151)(H,130,150)(H4,102,103,109)(H4,104,105,110)(H4,106,107,111)/t49-,50-,51-,52-,53-,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-/m0/s1
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n/an/a 136n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LSD1/CoREST preincubated for 5 mins followed by ART-(N,N-dimethyl-K)-QTARKSTGGKAPRKQLA substrate addition measured af...


Eur J Med Chem 148: 210-220 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.098
BindingDB Entry DOI: 10.7270/Q2N0195V
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50458055
PNG
(CHEMBL4214605)
Show SMILES CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(=O)N[C@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C95H172N36O25S/c1-48(2)45-66(88(152)114-50(4)74(101)138)128-84(148)63(31-33-68(100)134)125-80(144)57(24-12-16-37-97)123-83(147)62(29-21-42-111-95(106)107)127-89(153)67-30-22-43-131(67)92(156)53(7)117-78(142)56(23-11-15-36-96)118-71(137)47-112-70(136)46-113-90(154)72(54(8)132)129-87(151)64-32-34-69(135)108-39-18-14-26-59(124-85(149)65(35-44-157-10)121-76(140)51(5)115-79(143)60(119-75(139)49(3)99)27-19-40-109-93(102)103)86(150)130-73(55(9)133)91(155)116-52(6)77(141)120-61(28-20-41-110-94(104)105)82(146)122-58(81(145)126-64)25-13-17-38-98/h48-67,72-73,132-133H,11-47,96-99H2,1-10H3,(H2,100,134)(H2,101,138)(H,108,135)(H,112,136)(H,113,154)(H,114,152)(H,115,143)(H,116,155)(H,117,142)(H,118,137)(H,119,139)(H,120,141)(H,121,140)(H,122,146)(H,123,147)(H,124,149)(H,125,144)(H,126,145)(H,127,153)(H,128,148)(H,129,151)(H,130,150)(H4,102,103,109)(H4,104,105,110)(H4,106,107,111)/t49-,50-,51-,52-,53-,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-/m0/s1
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n/an/a 136n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LSD1/CoREST preincubated for 5 mins followed by ART-(N,N-dimethyl-K)-QTARKSTGGKAPRKQLA substrate addition measured af...


Eur J Med Chem 148: 210-220 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.098
BindingDB Entry DOI: 10.7270/Q2N0195V
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM6334
PNG
(2-Aminoquinazoline 12 | N-[3-fluoro-4-(piperazin-1...)
Show SMILES COc1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2c1C(C)C
Show InChI InChI=1S/C22H26FN5O/c1-14(2)20-19(29-3)7-4-15-13-25-22(27-21(15)20)26-16-5-6-18(17(23)12-16)28-10-8-24-9-11-28/h4-7,12-14,24H,8-11H2,1-3H3,(H,25,26,27)
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n/an/a 141n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 [L188C]


(Homo sapiens (Human))
BDBM6336
PNG
(2-Aminoquinazoline 15 | 8-cyclopentyl-7-methoxy-N-...)
Show SMILES COc1ccc2cnc(Nc3ccccc3)nc2c1C1CCCC1
Show InChI InChI=1S/C20H21N3O/c1-24-17-12-11-15-13-21-20(22-16-9-3-2-4-10-16)23-19(15)18(17)14-7-5-6-8-14/h2-4,9-14H,5-8H2,1H3,(H,21,22,23)
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n/an/a 166n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 25 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM6346
PNG
(2-Aminoquinazoline 25 | 8-cyclopentyl-2-{[4-(morph...)
Show SMILES Oc1ccc2cnc(Nc3ccc(cc3)N3CCOCC3)nc2c1C1CCCC1
Show InChI InChI=1S/C23H26N4O2/c28-20-10-5-17-15-24-23(26-22(17)21(20)16-3-1-2-4-16)25-18-6-8-19(9-7-18)27-11-13-29-14-12-27/h5-10,15-16,28H,1-4,11-14H2,(H,24,25,26)
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n/an/a 180n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM6333
PNG
(2-Aminoquinazoline 11 | 7-methoxy-N-[4-(piperazin-...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCNCC3)nc2c1C(C)C
Show InChI InChI=1S/C22H27N5O/c1-15(2)20-19(28-3)9-4-16-14-24-22(26-21(16)20)25-17-5-7-18(8-6-17)27-12-10-23-11-13-27/h4-9,14-15,23H,10-13H2,1-3H3,(H,24,25,26)
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n/an/a 185n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM6335
PNG
(2-Aminoquinazoline 14 | 2-amino-1-[4-(4-{[7-methox...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCN(CC3)C(=O)CN)nc2c1C(C)C
Show InChI InChI=1S/C24H30N6O2/c1-16(2)22-20(32-3)9-4-17-15-26-24(28-23(17)22)27-18-5-7-19(8-6-18)29-10-12-30(13-11-29)21(31)14-25/h4-9,15-16H,10-14,25H2,1-3H3,(H,26,27,28)
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n/an/a 191n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM6336
PNG
(2-Aminoquinazoline 15 | 8-cyclopentyl-7-methoxy-N-...)
Show SMILES COc1ccc2cnc(Nc3ccccc3)nc2c1C1CCCC1
Show InChI InChI=1S/C20H21N3O/c1-24-17-12-11-15-13-21-20(22-16-9-3-2-4-10-16)23-19(15)18(17)14-7-5-6-8-14/h2-4,9-14H,5-8H2,1H3,(H,21,22,23)
PDB
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Article
PubMed
n/an/a 202n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM6338
PNG
(2-Aminoquinazoline 17 | N-[4-(3-aminopyrrolidin-1-...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCC(N)C3)nc2c1C1CCCC1
Show InChI InChI=1S/C24H29N5O/c1-30-21-11-6-17-14-26-24(28-23(17)22(21)16-4-2-3-5-16)27-19-7-9-20(10-8-19)29-13-12-18(25)15-29/h6-11,14,16,18H,2-5,12-13,15,25H2,1H3,(H,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 203n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
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