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Compile Data Set for Download or QSAR

Found 969 hits with Last Name = 'schofield' and Initial = 'cj'   
Target
(Institution)
LigandTarget
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
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50346870
PNG
(CHEMBL1797647)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(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](CCCN=C(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
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



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A expressed in Escherichia coli using H3K4me as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM113742
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]-4-phenylbutanamide...)
Show SMILES NNCCc1ccc(NC(=O)CCCc2ccccc2)cc1
Show InChI InChI=1S/C18H23N3O/c19-20-14-13-16-9-11-17(12-10-16)21-18(22)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12,20H,4,7-8,13-14,19H2,(H,21,22)
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59n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged KDM1A (unknown origin) expressed in Escherichia coli BL21-CodonPlus-(DE3)-RIPL cells using dimethyl-Lys-4 H3-21 as substrate...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158884
PNG
(CHEMBL3785550)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1/C51H87N17O10/c1-29(2)26-36(46(75)67-40(30(3)4)48(77)62-34(19-12-24-60-51(56)57)43(72)63-35(16-8-9-21-52)49(78)68-25-13-20-39(68)41(53)70)64-45(74)37(27-31-14-6-5-7-15-31)65-47(76)38(28-69)66-44(73)33(18-11-23-59-50(54)55)61-42(71)32-17-10-22-58-32/h5-7,14-15,29-30,32-40,58,69H,8-13,16-28,52H2,1-4H3,(H2,53,70)(H,61,71)(H,62,77)(H,63,72)(H,64,74)(H,65,76)(H,66,73)(H,67,75)(H4,54,55,59)(H4,56,57,60)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/s2
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140n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158882
PNG
(CHEMBL3786209)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1/C105H168N34O30/c1-54(2)45-66(127-87(153)67(46-56-19-6-5-7-20-56)129-93(159)73(52-141)133-86(152)61(25-14-40-119-104(113)114)121-83(149)59-23-12-38-117-59)91(157)136-82(55(3)4)98(164)123-62(26-15-41-120-105(115)116)85(151)125-64(22-9-11-37-107)100(166)138-43-17-29-77(138)97(163)135-74(53-142)94(160)132-71(50-81(147)148)101(167)139-44-18-28-76(139)96(162)130-69(48-79(109)145)89(155)122-60(24-13-39-118-103(111)112)84(150)124-63(21-8-10-36-106)99(165)137-42-16-27-75(137)95(161)131-70(49-80(110)146)90(156)128-68(47-57-30-32-58(143)33-31-57)88(154)134-72(51-140)92(158)126-65(102(168)169)34-35-78(108)144/h5-7,19-20,30-33,54-55,59-77,82,117,140-143H,8-18,21-29,34-53,106-107H2,1-4H3,(H2,108,144)(H2,109,145)(H2,110,146)(H,121,149)(H,122,155)(H,123,164)(H,124,150)(H,125,151)(H,126,158)(H,127,153)(H,128,156)(H,129,159)(H,130,162)(H,131,161)(H,132,160)(H,133,152)(H,134,154)(H,135,163)(H,136,157)(H,147,148)(H,168,169)(H4,111,112,118)(H4,113,114,119)(H4,115,116,120)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,82-/s2
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210n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158883
PNG
(CHEMBL3785964)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
Show InChI InChI=1/C106H182N36O25/c1-56(2)49-72(133-92(157)73(50-61-25-11-10-12-26-61)125-79(148)52-124-85(150)66(32-21-45-121-104(113)114)127-86(151)65-31-20-43-119-65)94(159)139-81(58(5)6)100(165)132-69(29-15-18-42-109)88(153)129-70(33-22-46-122-105(115)116)90(155)135-75(53-143)95(160)131-67(27-13-16-40-107)87(152)128-68(28-14-17-41-108)89(154)136-77(55-145)97(162)141-83(60(9)146)102(167)142-48-24-35-78(142)98(163)140-82(59(7)8)101(166)137-76(54-144)96(161)134-74(51-62-36-38-63(147)39-37-62)93(158)130-71(34-23-47-123-106(117)118)91(156)138-80(57(3)4)99(164)126-64(84(110)149)30-19-44-120-103(111)112/h10-12,25-26,36-39,56-60,64-78,80-83,119,143-147H,13-24,27-35,40-55,107-109H2,1-9H3,(H2,110,149)(H,124,150)(H,125,148)(H,126,164)(H,127,151)(H,128,152)(H,129,153)(H,130,158)(H,131,160)(H,132,165)(H,133,157)(H,134,161)(H,135,155)(H,136,154)(H,137,166)(H,138,156)(H,139,159)(H,140,163)(H,141,162)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)(H4,117,118,123)/t60-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,80+,81+,82+,83+/s2
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240n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50158852
PNG
(CHEMBL3785340)
Show SMILES [I-].CCCCCC[n+]1ccc(\C=C\c2ccc(cc2)N(C)C)cc1
Show InChI InChI=1S/C21H29N2.HI/c1-4-5-6-7-16-23-17-14-20(15-18-23)9-8-19-10-12-21(13-11-19)22(2)3;/h8-15,17-18H,4-7,16H2,1-3H3;1H/q+1;/p-1
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280n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant His6-tagged KDM2A (1 to 517 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A


(Homo sapiens (Human))
BDBM50158852
PNG
(CHEMBL3785340)
Show SMILES [I-].CCCCCC[n+]1ccc(\C=C\c2ccc(cc2)N(C)C)cc1
Show InChI InChI=1S/C21H29N2.HI/c1-4-5-6-7-16-23-17-14-20(15-18-23)9-8-19-10-12-21(13-11-19)22(2)3;/h8-15,17-18H,4-7,16H2,1-3H3;1H/q+1;/p-1
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420n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50158851
PNG
(CHEMBL3786265)
Show SMILES [I-].CN(C)c1ccc(\C=C\c2cc[n+](Cc3ccc(F)cc3)cc2)cc1
Show InChI InChI=1S/C22H22FN2.HI/c1-24(2)22-11-7-18(8-12-22)3-4-19-13-15-25(16-14-19)17-20-5-9-21(23)10-6-20;/h3-16H,17H2,1-2H3;1H/q+1;/p-1
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420n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant His6-tagged KDM2A (1 to 517 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A


(Homo sapiens (Human))
BDBM50158851
PNG
(CHEMBL3786265)
Show SMILES [I-].CN(C)c1ccc(\C=C\c2cc[n+](Cc3ccc(F)cc3)cc2)cc1
Show InChI InChI=1S/C22H22FN2.HI/c1-24(2)22-11-7-18(8-12-22)3-4-19-13-15-25(16-14-19)17-20-5-9-21(23)10-6-20;/h3-16H,17H2,1-2H3;1H/q+1;/p-1
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520n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50158853
PNG
(CHEMBL3786188)
Show SMILES Cc1ccc(cc1)N1N=C(SC11SCC(=O)N1c1ccccc1)C(=O)c1ccccc1
Show InChI InChI=1/C24H19N3O2S2/c1-17-12-14-20(15-13-17)27-24(26(21(28)16-30-24)19-10-6-3-7-11-19)31-23(25-27)22(29)18-8-4-2-5-9-18/h2-15H,16H2,1H3
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1.50E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant His6-tagged KDM2A (1 to 517 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158869
PNG
(CHEMBL3786182)
Show SMILES OC(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
Show InChI InChI=1/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/s2
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1.70E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of KDM1A (unknown origin) by peroxidase coupled assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158881
PNG
(CHEMBL3785549)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
Show InChI InChI=1/C94H173N37O27/c1-46(2)42-63(85(152)114-48(4)73(102)140)126-82(149)61(30-32-66(100)136)122-77(144)55(23-11-15-35-96)120-80(147)59(27-19-39-110-93(105)106)124-87(154)65-29-21-41-131(65)91(158)50(6)116-76(143)54(22-10-14-34-95)117-69(139)44-112-68(138)43-113-88(155)70(51(7)133)128-86(153)64(45-132)127-81(148)56(24-12-16-36-97)121-79(146)58(26-18-38-109-92(103)104)119-75(142)49(5)115-89(156)71(52(8)134)129-84(151)62(31-33-67(101)137)123-78(145)57(25-13-17-37-98)125-90(157)72(53(9)135)130-83(150)60(118-74(141)47(3)99)28-20-40-111-94(107)108/h46-65,70-72,132-135H,10-45,95-99H2,1-9H3,(H2,100,136)(H2,101,137)(H2,102,140)(H,112,138)(H,113,155)(H,114,152)(H,115,156)(H,116,143)(H,117,139)(H,118,141)(H,119,142)(H,120,147)(H,121,146)(H,122,144)(H,123,145)(H,124,154)(H,125,157)(H,126,149)(H,127,148)(H,128,153)(H,129,151)(H,130,150)(H4,103,104,109)(H4,105,106,110)(H4,107,108,111)/t47-,48-,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,70-,71-,72-/s2
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1.80E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A expressed in Escherichia coli using H3K4me as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A


(Homo sapiens (Human))
BDBM50158850
PNG
(CHEMBL3785434)
Show SMILES NNC(=O)Cc1nnn[nH]1
Show InChI InChI=1S/C3H6N6O/c4-5-3(10)1-2-6-8-9-7-2/h1,4H2,(H,5,10)(H,6,7,8,9)
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1.94E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of human KDM4A (1 to 359 residues) expressed in competent Escherichia coli BL21-CodonPlus-RIL cells using 2-oxoglutarate as su...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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PubMed
1.97E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of human KDM2A expressed in Escherichia coli using 2-oxoglutarate by enzyme kinetic assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158886
PNG
(CHEMBL3787012)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1/C30H56N10O7S/c1-16(2)14-21(28(46)40-23(17(3)4)24(31)42)38-27(45)20(10-13-48-5)37-29(47)22(15-41)39-26(44)19(9-7-12-35-30(32)33)36-25(43)18-8-6-11-34-18/h16-23,34,41H,6-15H2,1-5H3,(H2,31,42)(H,36,43)(H,37,47)(H,38,45)(H,39,44)(H,40,46)(H4,32,33,35)/t18-,19-,20-,21-,22-,23-/s2
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PubMed
2.60E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A


(Homo sapiens (Human))
BDBM50158853
PNG
(CHEMBL3786188)
Show SMILES Cc1ccc(cc1)N1N=C(SC11SCC(=O)N1c1ccccc1)C(=O)c1ccccc1
Show InChI InChI=1/C24H19N3O2S2/c1-17-12-14-20(15-13-17)27-24(26(21(28)16-30-24)19-10-6-3-7-11-19)31-23(25-27)22(29)18-8-4-2-5-9-18/h2-15H,16H2,1H3
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PubMed
3.02E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158887
PNG
(CHEMBL3786042)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(N)=O
Show InChI InChI=1/C37H60N12O10/c1-19(2)28(30(39)53)48-36(59)29(20(3)51)49-33(56)24(13-14-27(38)52)45-34(57)25(17-21-9-5-4-6-10-21)46-35(58)26(18-50)47-32(55)23(12-8-16-43-37(40)41)44-31(54)22-11-7-15-42-22/h4-6,9-10,19-20,22-26,28-29,42,50-51H,7-8,11-18H2,1-3H3,(H2,38,52)(H2,39,53)(H,44,54)(H,45,57)(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H4,40,41,43)/t20-,22+,23+,24+,25+,26+,28+,29+/s2
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PubMed
8.00E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50089098
PNG
(CHEMBL266704 | Cys-Phe-Leu-Glu-Ala-Ile-Pro-Met-Asp...)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C)CC)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C68H107N13O19S2/c1-10-38(5)54(77-56(87)40(7)70-58(89)43(23-25-52(83)84)71-60(91)46(34-37(3)4)75-61(92)47(35-41-18-13-12-14-19-41)74-57(88)42(69)27-32-101-8)66(97)80-30-16-21-50(80)63(94)72-44(28-33-102-9)59(90)76-48(36-82)62(93)78-55(39(6)11-2)67(98)81-31-17-22-51(81)65(96)79-29-15-20-49(79)64(95)73-45(68(99)100)24-26-53(85)86/h12-14,18-19,37-40,42-51,54-55,82H,10-11,15-17,20-36,69H2,1-9H3,(H,70,89)(H,71,91)(H,72,94)(H,73,95)(H,74,88)(H,75,92)(H,76,90)(H,77,87)(H,78,93)(H,83,84)(H,85,86)(H,99,100)/t38-,39-,40-,42-,43-,44+,45-,46-,47-,48+,49+,50+,51-,54-,55+/m1/s1
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1.90E+4n/an/an/an/an/an/an/an/a



The Oxford Centre for Molecular Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition constant of the compound was tested against Human neutrophil elastase using the reporter substrate MeO-AAPV-pNa


Bioorg Med Chem Lett 10: 1219-21 (2000)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50089095
PNG
(CHEMBL216418 | Met-Phe-Leu-Glu-Ala-Ile-Pro-Met-Ser...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)[C@H](C)CC)C(O)=O
Show InChI InChI=1S/C53H86N10O14S2/c1-10-30(5)42(52(75)63-23-15-18-40(63)51(74)57-36(22-25-79-9)47(70)60-39(28-64)50(73)62-43(53(76)77)31(6)11-2)61-44(67)32(7)55-46(69)35(19-20-41(65)66)56-48(71)37(26-29(3)4)59-49(72)38(27-33-16-13-12-14-17-33)58-45(68)34(54)21-24-78-8/h12-14,16-17,29-32,34-40,42-43,64H,10-11,15,18-28,54H2,1-9H3,(H,55,69)(H,56,71)(H,57,74)(H,58,68)(H,59,72)(H,60,70)(H,61,67)(H,62,73)(H,65,66)(H,76,77)/t30-,31-,32-,34-,35-,36+,37-,38-,39+,40+,42-,43+/m1/s1
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2.70E+4n/an/an/an/an/an/an/an/a



The Oxford Centre for Molecular Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition constant of the compound was tested against Human neutrophil elastase using the reporter substrate MeO-AAPV-pNa


Bioorg Med Chem Lett 10: 1219-21 (2000)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158885
PNG
(CHEMBL3787118)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1/C34H56N10O7/c1-19(2)16-24(32(50)44-27(20(3)4)28(35)46)41-31(49)25(17-21-10-6-5-7-11-21)42-33(51)26(18-45)43-30(48)23(13-9-15-39-34(36)37)40-29(47)22-12-8-14-38-22/h5-7,10-11,19-20,22-27,38,45H,8-9,12-18H2,1-4H3,(H2,35,46)(H,40,47)(H,41,49)(H,42,51)(H,43,48)(H,44,50)(H4,36,37,39)/t22-,23-,24-,25-,26-,27-/s2
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PubMed
2.84E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50142711
PNG
((R)-5-Methyl-2-(6-oxo-5-phenyl-3-thioxo-piperazin-...)
Show SMILES CC1CS[C@@H](NC1C([O-])=O)c1nc(O)c([nH]c1=S)-c1ccccc1
Show InChI InChI=1S/C16H17N3O3S2/c1-8-7-24-15(19-10(8)16(21)22)12-14(23)18-11(13(20)17-12)9-5-3-2-4-6-9/h2-6,8,10,15,19H,7H2,1H3,(H,17,20)(H,18,23)(H,21,22)/p-1/t8?,10?,15-/m1/s1
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2.90E+4n/an/an/an/an/an/an/an/a



University of Huddersfield

Curated by ChEMBL


Assay Description
Binding affinity against metallo-beta-lactamase bacillus cereus(BCII)


Bioorg Med Chem Lett 14: 1737-9 (2004)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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8.50E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Mixed type inhibition of human KDM2A expressed in Escherichia coli assessed inhibition constant for compound-enzyme-substrate complex using methyl ly...


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa)
BDBM50089095
PNG
(CHEMBL216418 | Met-Phe-Leu-Glu-Ala-Ile-Pro-Met-Ser...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)[C@H](C)CC)C(O)=O
Show InChI InChI=1S/C53H86N10O14S2/c1-10-30(5)42(52(75)63-23-15-18-40(63)51(74)57-36(22-25-79-9)47(70)60-39(28-64)50(73)62-43(53(76)77)31(6)11-2)61-44(67)32(7)55-46(69)35(19-20-41(65)66)56-48(71)37(26-29(3)4)59-49(72)38(27-33-16-13-12-14-17-33)58-45(68)34(54)21-24-78-8/h12-14,16-17,29-32,34-40,42-43,64H,10-11,15,18-28,54H2,1-9H3,(H,55,69)(H,56,71)(H,57,74)(H,58,68)(H,59,72)(H,60,70)(H,61,67)(H,62,73)(H,65,66)(H,76,77)/t30-,31-,32-,34-,35-,36+,37-,38-,39+,40+,42-,43+/m1/s1
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1.00E+5n/an/an/an/an/an/an/an/a



The Oxford Centre for Molecular Sciences

Curated by ChEMBL


Assay Description
Peptide was tested for inhibition constant for competitive inhibition using Suc-AAPA-pNa and Pancreatic elastase


Bioorg Med Chem Lett 10: 1219-21 (2000)

More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50089095
PNG
(CHEMBL216418 | Met-Phe-Leu-Glu-Ala-Ile-Pro-Met-Ser...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)[C@H](C)CC)C(O)=O
Show InChI InChI=1S/C53H86N10O14S2/c1-10-30(5)42(52(75)63-23-15-18-40(63)51(74)57-36(22-25-79-9)47(70)60-39(28-64)50(73)62-43(53(76)77)31(6)11-2)61-44(67)32(7)55-46(69)35(19-20-41(65)66)56-48(71)37(26-29(3)4)59-49(72)38(27-33-16-13-12-14-17-33)58-45(68)34(54)21-24-78-8/h12-14,16-17,29-32,34-40,42-43,64H,10-11,15,18-28,54H2,1-9H3,(H,55,69)(H,56,71)(H,57,74)(H,58,68)(H,59,72)(H,60,70)(H,61,67)(H,62,73)(H,65,66)(H,76,77)/t30-,31-,32-,34-,35-,36+,37-,38-,39+,40+,42-,43+/m1/s1
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1.60E+5n/an/an/an/an/an/an/an/a



The Oxford Centre for Molecular Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition constant of the compound was tested against Chymotrypsinogen using the reporter substrate Suc-AAPA-pNa


Bioorg Med Chem Lett 10: 1219-21 (2000)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50089094
PNG
(CHEMBL414810 | Met-Phe-Leu-Glu-Ala-Ile-Pro-Met-Ser)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C47H75N9O13S2/c1-8-27(4)38(46(67)56-20-12-15-36(56)45(66)51-32(19-22-71-7)42(63)54-35(25-57)47(68)69)55-39(60)28(5)49-41(62)31(16-17-37(58)59)50-43(64)33(23-26(2)3)53-44(65)34(24-29-13-10-9-11-14-29)52-40(61)30(48)18-21-70-6/h9-11,13-14,26-28,30-36,38,57H,8,12,15-25,48H2,1-7H3,(H,49,62)(H,50,64)(H,51,66)(H,52,61)(H,53,65)(H,54,63)(H,55,60)(H,58,59)(H,68,69)/t27-,28-,30-,31-,32+,33-,34-,35+,36+,38-/m1/s1
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1.90E+5n/an/an/an/an/an/an/an/a



The Oxford Centre for Molecular Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition constant of the compound was tested against Human neutrophil elastase using the reporter substrate MeO-AAPV-pNa


Bioorg Med Chem Lett 10: 1219-21 (2000)

More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa)
BDBM50089098
PNG
(CHEMBL266704 | Cys-Phe-Leu-Glu-Ala-Ile-Pro-Met-Asp...)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C)CC)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C68H107N13O19S2/c1-10-38(5)54(77-56(87)40(7)70-58(89)43(23-25-52(83)84)71-60(91)46(34-37(3)4)75-61(92)47(35-41-18-13-12-14-19-41)74-57(88)42(69)27-32-101-8)66(97)80-30-16-21-50(80)63(94)72-44(28-33-102-9)59(90)76-48(36-82)62(93)78-55(39(6)11-2)67(98)81-31-17-22-51(81)65(96)79-29-15-20-49(79)64(95)73-45(68(99)100)24-26-53(85)86/h12-14,18-19,37-40,42-51,54-55,82H,10-11,15-17,20-36,69H2,1-9H3,(H,70,89)(H,71,91)(H,72,94)(H,73,95)(H,74,88)(H,75,92)(H,76,90)(H,77,87)(H,78,93)(H,83,84)(H,85,86)(H,99,100)/t38-,39-,40-,42-,43-,44+,45-,46-,47-,48+,49+,50+,51-,54-,55+/m1/s1
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1.90E+5n/an/an/an/an/an/an/an/a



The Oxford Centre for Molecular Sciences

Curated by ChEMBL


Assay Description
Peptide was tested for inhibition constant for competitive inhibition using Suc-AAPA-pNa and Pancreatic elastase


Bioorg Med Chem Lett 10: 1219-21 (2000)

More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50089098
PNG
(CHEMBL266704 | Cys-Phe-Leu-Glu-Ala-Ile-Pro-Met-Asp...)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C)CC)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C68H107N13O19S2/c1-10-38(5)54(77-56(87)40(7)70-58(89)43(23-25-52(83)84)71-60(91)46(34-37(3)4)75-61(92)47(35-41-18-13-12-14-19-41)74-57(88)42(69)27-32-101-8)66(97)80-30-16-21-50(80)63(94)72-44(28-33-102-9)59(90)76-48(36-82)62(93)78-55(39(6)11-2)67(98)81-31-17-22-51(81)65(96)79-29-15-20-49(79)64(95)73-45(68(99)100)24-26-53(85)86/h12-14,18-19,37-40,42-51,54-55,82H,10-11,15-17,20-36,69H2,1-9H3,(H,70,89)(H,71,91)(H,72,94)(H,73,95)(H,74,88)(H,75,92)(H,76,90)(H,77,87)(H,78,93)(H,83,84)(H,85,86)(H,99,100)/t38-,39-,40-,42-,43-,44+,45-,46-,47-,48+,49+,50+,51-,54-,55+/m1/s1
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2.40E+5n/an/an/an/an/an/an/an/a



The Oxford Centre for Molecular Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition constant of the compound was tested against Chymotrypsinogen using the reporter substrate Suc-AAPA-pNa


Bioorg Med Chem Lett 10: 1219-21 (2000)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50089096
PNG
(CHEMBL278549 | Met-Phe-Leu-Glu-Ala-Ile-Pro-Met | e...)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C44H70N8O11S2/c1-8-26(4)36(43(61)52-20-12-15-34(52)42(60)48-31(44(62)63)19-22-65-7)51-37(55)27(5)46-39(57)30(16-17-35(53)54)47-40(58)32(23-25(2)3)50-41(59)33(24-28-13-10-9-11-14-28)49-38(56)29(45)18-21-64-6/h9-11,13-14,25-27,29-34,36H,8,12,15-24,45H2,1-7H3,(H,46,57)(H,47,58)(H,48,60)(H,49,56)(H,50,59)(H,51,55)(H,53,54)(H,62,63)/t26-,27-,29-,30-,31+,32-,33-,34+,36-/m1/s1
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2.70E+5n/an/an/an/an/an/an/an/a



The Oxford Centre for Molecular Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition constant of the compound was tested against Human neutrophil elastase using the reporter substrate MeO-AAPV-pNa


Bioorg Med Chem Lett 10: 1219-21 (2000)

More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50089097
PNG
(CHEMBL21028 | Met-Phe-Leu-Glu-Ala-Ile-Pro-Lys)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCN)C(O)=O
Show InChI InChI=1S/C45H73N9O11S/c1-7-27(4)37(44(63)54-22-13-17-35(54)43(62)50-32(45(64)65)16-11-12-21-46)53-38(57)28(5)48-40(59)31(18-19-36(55)56)49-41(60)33(24-26(2)3)52-42(61)34(25-29-14-9-8-10-15-29)51-39(58)30(47)20-23-66-6/h8-10,14-15,26-28,30-35,37H,7,11-13,16-25,46-47H2,1-6H3,(H,48,59)(H,49,60)(H,50,62)(H,51,58)(H,52,61)(H,53,57)(H,55,56)(H,64,65)/t27-,28-,30-,31-,32-,33-,34-,35+,37-/m1/s1
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5.40E+5n/an/an/an/an/an/an/an/a



The Oxford Centre for Molecular Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition constant of the compound was tested against trypsin using the reporter substrate Ac-R-pNa


Bioorg Med Chem Lett 10: 1219-21 (2000)

More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa)
BDBM50089099
PNG
((S)-2-{(S)-2-[(S)-2-((S)-2-Amino-4-methylsulfanyl-...)
Show SMILES CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C23H36N4O5S/c1-14(2)12-18(21(29)25-15(3)23(31)32)27-22(30)19(13-16-8-6-5-7-9-16)26-20(28)17(24)10-11-33-4/h5-9,14-15,17-19H,10-13,24H2,1-4H3,(H,25,29)(H,26,28)(H,27,30)(H,31,32)/t15-,17-,18-,19-/m0/s1
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1.10E+6n/an/an/an/an/an/an/an/a



The Oxford Centre for Molecular Sciences

Curated by ChEMBL


Assay Description
Peptide was tested for inhibition constant for competitive inhibition using Suc-AAPA-pNa and Pancreatic elastase


Bioorg Med Chem Lett 10: 1219-21 (2000)

More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50089096
PNG
(CHEMBL278549 | Met-Phe-Leu-Glu-Ala-Ile-Pro-Met | e...)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C44H70N8O11S2/c1-8-26(4)36(43(61)52-20-12-15-34(52)42(60)48-31(44(62)63)19-22-65-7)51-37(55)27(5)46-39(57)30(16-17-35(53)54)47-40(58)32(23-25(2)3)50-41(59)33(24-28-13-10-9-11-14-28)49-38(56)29(45)18-21-64-6/h9-11,13-14,25-27,29-34,36H,8,12,15-24,45H2,1-7H3,(H,46,57)(H,47,58)(H,48,60)(H,49,56)(H,50,59)(H,51,55)(H,53,54)(H,62,63)/t26-,27-,29-,30-,31+,32-,33-,34+,36-/m1/s1
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2.30E+6n/an/an/an/an/an/an/an/a



The Oxford Centre for Molecular Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition constant of the compound was tested against Chymotrypsinogen using the reporter substrate Suc-AAPA-pNa


Bioorg Med Chem Lett 10: 1219-21 (2000)

More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50089094
PNG
(CHEMBL414810 | Met-Phe-Leu-Glu-Ala-Ile-Pro-Met-Ser)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C47H75N9O13S2/c1-8-27(4)38(46(67)56-20-12-15-36(56)45(66)51-32(19-22-71-7)42(63)54-35(25-57)47(68)69)55-39(60)28(5)49-41(62)31(16-17-37(58)59)50-43(64)33(23-26(2)3)53-44(65)34(24-29-13-10-9-11-14-29)52-40(61)30(48)18-21-70-6/h9-11,13-14,26-28,30-36,38,57H,8,12,15-25,48H2,1-7H3,(H,49,62)(H,50,64)(H,51,66)(H,52,61)(H,53,65)(H,54,63)(H,55,60)(H,58,59)(H,68,69)/t27-,28-,30-,31-,32+,33-,34-,35+,36+,38-/m1/s1
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3.10E+6n/an/an/an/an/an/an/an/a



The Oxford Centre for Molecular Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition constant of the compound was tested against Chymotrypsinogen using the reporter substrate Suc-AAPA-pNa


Bioorg Med Chem Lett 10: 1219-21 (2000)

More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa)
BDBM50089094
PNG
(CHEMBL414810 | Met-Phe-Leu-Glu-Ala-Ile-Pro-Met-Ser)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C47H75N9O13S2/c1-8-27(4)38(46(67)56-20-12-15-36(56)45(66)51-32(19-22-71-7)42(63)54-35(25-57)47(68)69)55-39(60)28(5)49-41(62)31(16-17-37(58)59)50-43(64)33(23-26(2)3)53-44(65)34(24-29-13-10-9-11-14-29)52-40(61)30(48)18-21-70-6/h9-11,13-14,26-28,30-36,38,57H,8,12,15-25,48H2,1-7H3,(H,49,62)(H,50,64)(H,51,66)(H,52,61)(H,53,65)(H,54,63)(H,55,60)(H,58,59)(H,68,69)/t27-,28-,30-,31-,32+,33-,34-,35+,36+,38-/m1/s1
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5.80E+6n/an/an/an/an/an/an/an/a



The Oxford Centre for Molecular Sciences

Curated by ChEMBL


Assay Description
Peptide was tested for inhibition constant for competitive inhibition using Suc-AAPA-pNa and Pancreatic elastase


Bioorg Med Chem Lett 10: 1219-21 (2000)

More data for this
Ligand-Target Pair
Histone demethylase JARID1A


(Homo sapiens (Human))
BDBM50158832
PNG
(CHEMBL3786038)
Show SMILES CCc1c(C)[nH]c2c(cnn2c1=O)-c1cnn(c1)-c1cc(CO)ccn1
Show InChI InChI=1S/C18H18N6O2/c1-3-14-11(2)22-17-15(8-21-24(17)18(14)26)13-7-20-23(9-13)16-6-12(10-25)4-5-19-16/h4-9,22,25H,3,10H2,1-2H3
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n/an/a 2.30n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length FLAG-tagged KDM5A (unknown origin) expressed in sf9 cells using biotin-H3K4me3 (1 to 21 residues as substrate p...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158870
PNG
(CHEMBL3787230)
Show SMILES C(N[C@@H]1C[C@H]1c1ccccc1)C1CCNCC1
Show InChI InChI=1/C15H22N2/c1-2-4-13(5-3-1)14-10-15(14)17-11-12-6-8-16-9-7-12/h1-5,12,14-17H,6-11H2/t14-,15+/s2
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n/an/a 5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged KDM1A (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS cells using biotin-H3K4me as subs...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158872
PNG
(CHEMBL3785523)
Show SMILES CN1CCC(CN[C@@H]2C[C@H]2c2ccccc2)CC1
Show InChI InChI=1/C16H24N2/c1-18-9-7-13(8-10-18)12-17-16-11-15(16)14-5-3-2-4-6-14/h2-6,13,15-17H,7-12H2,1H3/t15-,16+/s2
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n/an/a 6n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged KDM1A (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS cells using biotin-H3K4me as subs...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158871
PNG
(CHEMBL3786192)
Show SMILES C(N[C@@H]1C[C@H]1c1ccccc1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1/C22H28N2/c1-3-7-19(8-4-1)17-24-13-11-18(12-14-24)16-23-22-15-21(22)20-9-5-2-6-10-20/h1-10,18,21-23H,11-17H2/t21-,22+/s2
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n/an/a 6n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged KDM1A (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS cells using biotin-H3K4me as subs...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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n/an/a 6n/an/an/an/an/an/a



University of Oxford





Cell Chem Biol 24: 371-380 (2017)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153099
PNG
(CHEMBL3775814)
Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC(CC2)c2ccc(cc2)C#N)cn1
Show InChI InChI=1S/C24H23N7O/c25-13-17-1-3-19(4-2-17)20-7-11-30(12-8-20)10-6-18-14-29-31(15-18)23-22-21(5-9-26-23)24(32)28-16-27-22/h1-5,9,14-16,20H,6-8,10-12H2,(H,27,28,32)
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n/an/a 7n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


J Med Chem 59: 1388-409 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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n/an/a 7n/an/an/an/an/an/a



University of Oxford





Cell Chem Biol 24: 371-380 (2017)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153101
PNG
(CHEMBL3774665)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1
Show InChI InChI=1S/C24H26N6O3S/c1-34(32,33)20-4-2-18(3-5-20)19-8-12-29(13-9-19)11-7-17-14-28-30(15-17)23-22-21(6-10-25-23)24(31)27-16-26-22/h2-6,10,14-16,19H,7-9,11-13H2,1H3,(H,26,27,31)
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n/an/a 10n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


J Med Chem 59: 1388-409 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153161
PNG
(CHEMBL3775545)
Show SMILES COc1ccc(cc1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1
Show InChI InChI=1S/C24H26N6O2/c1-32-20-4-2-18(3-5-20)19-8-12-29(13-9-19)11-7-17-14-28-30(15-17)23-22-21(6-10-25-23)24(31)27-16-26-22/h2-6,10,14-16,19H,7-9,11-13H2,1H3,(H,26,27,31)
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n/an/a 10n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


J Med Chem 59: 1388-409 (2016)

More data for this
Ligand-Target Pair
Histone demethylase JARID1A


(Homo sapiens (Human))
BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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n/an/a 10n/an/an/an/an/an/a



University of Oxford





Cell Chem Biol 24: 371-380 (2017)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158880
PNG
(CHEMBL3785783)
Show SMILES Cc1ccc(cc1)-c1cnc(NC[C@H]2CCNC2)nc1-c1ccc(cc1)C#N
Show InChI InChI=1/C23H23N5/c1-16-2-6-19(7-3-16)21-15-27-23(26-14-18-10-11-25-13-18)28-22(21)20-8-4-17(12-24)5-9-20/h2-9,15,18,25H,10-11,13-14H2,1H3,(H,26,27,28)/t18-/s2
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n/an/a<10n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of full length human KDM1A expressed in Escherichia coli using biotin-H3K4me1 as substrate incubated for 1 hr by TR-FRET assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158880
PNG
(CHEMBL3785783)
Show SMILES Cc1ccc(cc1)-c1cnc(NC[C@H]2CCNC2)nc1-c1ccc(cc1)C#N
Show InChI InChI=1/C23H23N5/c1-16-2-6-19(7-3-16)21-15-27-23(26-14-18-10-11-25-13-18)28-22(21)20-8-4-17(12-24)5-9-20/h2-9,15,18,25H,10-11,13-14H2,1H3,(H,26,27,28)/t18-/s2
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University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of KDM1A in human THP1 cells assessed as inhibition of CD11b expressing cells incubated for 4 days by DAPI staining based flow cytometry


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4B


(Homo sapiens)
BDBM50158844
PNG
(CHEMBL3785491)
Show SMILES Oc1cc(cc2cccnc12)-c1cccc(c1)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C25H22N2O2/c28-23-17-22(16-20-12-6-13-26-24(20)23)19-10-4-11-21(15-19)25(29)27-14-5-9-18-7-2-1-3-8-18/h1-4,6-8,10-13,15-17,28H,5,9,14H2,(H,27,29)
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n/an/a 10n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using H3K4me3 as substrate


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50151919
PNG
(CHEMBL3775121)
Show SMILES Fc1ccc(C2CCN(CCc3cnn(c3)-c3nccc4c3nc[nH]c4=O)CC2)c(F)c1
Show InChI InChI=1S/C23H22F2N6O/c24-17-1-2-18(20(25)11-17)16-5-9-30(10-6-16)8-4-15-12-29-31(13-15)22-21-19(3-7-26-22)23(32)28-14-27-21/h1-3,7,11-14,16H,4-6,8-10H2,(H,27,28,32)
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n/an/a 11n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM6B (unknown origin) using biotin-H3K27me3 (21 to 44 residues) as substrate preincubated for 15 mins followed by substrate addition m...


J Med Chem 59: 1388-409 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153181
PNG
(CHEMBL3774692)
Show SMILES Nc1nc(cs1)-c1cc(ccn1)C(O)=O
Show InChI InChI=1S/C9H7N3O2S/c10-9-12-7(4-15-9)6-3-5(8(13)14)1-2-11-6/h1-4H,(H2,10,12)(H,13,14)
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n/an/a 12n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


J Med Chem 59: 1388-409 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens)
BDBM50153181
PNG
(CHEMBL3774692)
Show SMILES Nc1nc(cs1)-c1cc(ccn1)C(O)=O
Show InChI InChI=1S/C9H7N3O2S/c10-9-12-7(4-15-9)6-3-5(8(13)14)1-2-11-6/h1-4H,(H2,10,12)(H,13,14)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


J Med Chem 59: 1388-409 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153092
PNG
(CHEMBL3775894)
Show SMILES Clc1cc(Cl)cc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1
Show InChI InChI=1S/C23H22Cl2N6O/c24-18-9-17(10-19(25)11-18)16-3-7-30(8-4-16)6-2-15-12-29-31(13-15)22-21-20(1-5-26-22)23(32)28-14-27-21/h1,5,9-14,16H,2-4,6-8H2,(H,27,28,32)
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n/an/a 14n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


J Med Chem 59: 1388-409 (2016)

More data for this
Ligand-Target Pair
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