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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 8054   
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 demethylase 6B


(Homo sapiens (Human))
BDBM231631
PNG
(Biotin-KAPRKQLATKAARKMe3SAPATGG | H3K27Me3 peptide)
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)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](C)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)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(O)=O
Show InChI InChI=1S/C103H182N34O28S/c1-53(2)48-69(129-92(156)68(38-39-75(107)141)126-88(152)64(29-17-21-41-105)124-90(154)67(33-25-44-113-102(110)111)127-96(160)73-35-27-46-136(73)99(163)58(7)120-86(150)62(28-16-20-40-104)122-76(142)37-15-14-36-74-81-71(52-166-74)131-103(165)134-81)93(157)118-56(5)84(148)133-80(61(10)140)98(162)128-63(31-19-23-47-137(11,12)13)87(151)117-54(3)82(146)116-55(4)83(147)123-66(32-24-43-112-101(108)109)89(153)125-65(30-18-22-42-106)91(155)130-70(51-138)94(158)121-59(8)100(164)135-45-26-34-72(135)95(159)119-57(6)85(149)132-79(60(9)139)97(161)115-49-77(143)114-50-78(144)145/h53-74,79-81,138-140H,14-52,104-106H2,1-13H3,(H31-,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,165)/p+1/t54-,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 800n/an/an/a7.525



University of Oxford



Assay Description
Binding assays were carried out as 20-μl reactions in 384-well white ProxiPlates (Perkin-Elmer Life Sciences) as described [Hong et al., Proc. N...


J Biol Chem 289: 18302-13 (2014)


Article DOI: 10.1074/jbc.M114.555052
BindingDB Entry DOI: 10.7270/Q23X85J4
More data for this
Ligand-Target Pair
Lysine-specific demethylase 6A (KDM6A)


(Homo sapiens (Human))
BDBM231631
PNG
(Biotin-KAPRKQLATKAARKMe3SAPATGG | H3K27Me3 peptide)
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)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](C)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)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(O)=O
Show InChI InChI=1S/C103H182N34O28S/c1-53(2)48-69(129-92(156)68(38-39-75(107)141)126-88(152)64(29-17-21-41-105)124-90(154)67(33-25-44-113-102(110)111)127-96(160)73-35-27-46-136(73)99(163)58(7)120-86(150)62(28-16-20-40-104)122-76(142)37-15-14-36-74-81-71(52-166-74)131-103(165)134-81)93(157)118-56(5)84(148)133-80(61(10)140)98(162)128-63(31-19-23-47-137(11,12)13)87(151)117-54(3)82(146)116-55(4)83(147)123-66(32-24-43-112-101(108)109)89(153)125-65(30-18-22-42-106)91(155)130-70(51-138)94(158)121-59(8)100(164)135-45-26-34-72(135)95(159)119-57(6)85(149)132-79(60(9)139)97(161)115-49-77(143)114-50-78(144)145/h53-74,79-81,138-140H,14-52,104-106H2,1-13H3,(H31-,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,165)/p+1/t54-,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.00E+3n/an/an/a7.525



University of Oxford



Assay Description
Binding assays were carried out as 20-μl reactions in 384-well white ProxiPlates (Perkin-Elmer Life Sciences) as described [Hong et al., Proc. N...


J Biol Chem 289: 18302-13 (2014)


Article DOI: 10.1074/jbc.M114.555052
BindingDB Entry DOI: 10.7270/Q23X85J4
More data for this
Ligand-Target Pair
Lysine-specific demethylase 6C (UTY(KDM6C))(S1138G)


(Homo sapiens (Human))
BDBM231631
PNG
(Biotin-KAPRKQLATKAARKMe3SAPATGG | H3K27Me3 peptide)
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)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](C)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)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(O)=O
Show InChI InChI=1S/C103H182N34O28S/c1-53(2)48-69(129-92(156)68(38-39-75(107)141)126-88(152)64(29-17-21-41-105)124-90(154)67(33-25-44-113-102(110)111)127-96(160)73-35-27-46-136(73)99(163)58(7)120-86(150)62(28-16-20-40-104)122-76(142)37-15-14-36-74-81-71(52-166-74)131-103(165)134-81)93(157)118-56(5)84(148)133-80(61(10)140)98(162)128-63(31-19-23-47-137(11,12)13)87(151)117-54(3)82(146)116-55(4)83(147)123-66(32-24-43-112-101(108)109)89(153)125-65(30-18-22-42-106)91(155)130-70(51-138)94(158)121-59(8)100(164)135-45-26-34-72(135)95(159)119-57(6)85(149)132-79(60(9)139)97(161)115-49-77(143)114-50-78(144)145/h53-74,79-81,138-140H,14-52,104-106H2,1-13H3,(H31-,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,165)/p+1/t54-,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.15E+5n/an/an/a7.525



University of Oxford



Assay Description
Binding assays were carried out as 20-μl reactions in 384-well white ProxiPlates (Perkin-Elmer Life Sciences) as described [Hong et al., Proc. N...


J Biol Chem 289: 18302-13 (2014)


Article DOI: 10.1074/jbc.M114.555052
BindingDB Entry DOI: 10.7270/Q23X85J4
More data for this
Ligand-Target Pair
Lysine-specific demethylase 6C (UTY(KDM6C))(P1214I)


(Homo sapiens (Human))
BDBM231631
PNG
(Biotin-KAPRKQLATKAARKMe3SAPATGG | H3K27Me3 peptide)
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)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](C)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)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(O)=O
Show InChI InChI=1S/C103H182N34O28S/c1-53(2)48-69(129-92(156)68(38-39-75(107)141)126-88(152)64(29-17-21-41-105)124-90(154)67(33-25-44-113-102(110)111)127-96(160)73-35-27-46-136(73)99(163)58(7)120-86(150)62(28-16-20-40-104)122-76(142)37-15-14-36-74-81-71(52-166-74)131-103(165)134-81)93(157)118-56(5)84(148)133-80(61(10)140)98(162)128-63(31-19-23-47-137(11,12)13)87(151)117-54(3)82(146)116-55(4)83(147)123-66(32-24-43-112-101(108)109)89(153)125-65(30-18-22-42-106)91(155)130-70(51-138)94(158)121-59(8)100(164)135-45-26-34-72(135)95(159)119-57(6)85(149)132-79(60(9)139)97(161)115-49-77(143)114-50-78(144)145/h53-74,79-81,138-140H,14-52,104-106H2,1-13H3,(H31-,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,165)/p+1/t54-,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 3.50E+3n/an/an/a7.525



University of Oxford



Assay Description
Binding assays were carried out as 20-μl reactions in 384-well white ProxiPlates (Perkin-Elmer Life Sciences) as described [Hong et al., Proc. N...


J Biol Chem 289: 18302-13 (2014)


Article DOI: 10.1074/jbc.M114.555052
BindingDB Entry DOI: 10.7270/Q23X85J4
More data for this
Ligand-Target Pair
Lysine-specific demethylase 6C (UTY(KDM6C))


(Homo sapiens (Human))
BDBM231631
PNG
(Biotin-KAPRKQLATKAARKMe3SAPATGG | H3K27Me3 peptide)
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)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](C)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)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(O)=O
Show InChI InChI=1S/C103H182N34O28S/c1-53(2)48-69(129-92(156)68(38-39-75(107)141)126-88(152)64(29-17-21-41-105)124-90(154)67(33-25-44-113-102(110)111)127-96(160)73-35-27-46-136(73)99(163)58(7)120-86(150)62(28-16-20-40-104)122-76(142)37-15-14-36-74-81-71(52-166-74)131-103(165)134-81)93(157)118-56(5)84(148)133-80(61(10)140)98(162)128-63(31-19-23-47-137(11,12)13)87(151)117-54(3)82(146)116-55(4)83(147)123-66(32-24-43-112-101(108)109)89(153)125-65(30-18-22-42-106)91(155)130-70(51-138)94(158)121-59(8)100(164)135-45-26-34-72(135)95(159)119-57(6)85(149)132-79(60(9)139)97(161)115-49-77(143)114-50-78(144)145/h53-74,79-81,138-140H,14-52,104-106H2,1-13H3,(H31-,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,165)/p+1/t54-,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 7.80E+4n/an/an/a7.525



University of Oxford



Assay Description
Binding assays were carried out as 20-μl reactions in 384-well white ProxiPlates (Perkin-Elmer Life Sciences) as described [Hong et al., Proc. N...


J Biol Chem 289: 18302-13 (2014)


Article DOI: 10.1074/jbc.M114.555052
BindingDB Entry DOI: 10.7270/Q23X85J4
More data for this
Ligand-Target Pair