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Compile Data Set for Download or QSAR

Found 12 hits of kd data for polymerid = 50004421   
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
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50595370
PNG
(CHEMBL5189737)
Show SMILES CCC(=O)Nc1cc(NC2CCN(CC2)C(C)C)c2cc(OC)c(OCCCN3CCCC3)cc2n1
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n/an/an/a 16n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00652
BindingDB Entry DOI: 10.7270/Q26T0RPT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50300032
PNG
(6,7-Dimethoxy-N-(1-methylpiperidin-4-yl)-2-morphol...)
Show SMILES COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N1CCOCC1
Show InChI InChI=1S/C20H29N5O3/c1-24-6-4-14(5-7-24)21-19-15-12-17(26-2)18(27-3)13-16(15)22-20(23-19)25-8-10-28-11-9-25/h12-14H,4-11H2,1-3H3,(H,21,22,23)
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n/an/an/a 40n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Binding affinity to recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus ...


J Med Chem 60: 1876-1891 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01645
BindingDB Entry DOI: 10.7270/Q2ZP4947
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50501525
PNG
(CHEMBL4086403)
Show SMILES CCCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
Show InChI InChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26)
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n/an/an/a 46n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Binding affinity to recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus ...


J Med Chem 60: 1876-1891 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01645
BindingDB Entry DOI: 10.7270/Q2ZP4947
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50595369
PNG
(CHEMBL5170450)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)cc(NC(=O)C=C)nc2cc1OCCCN1CCCC1
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n/an/an/a 46n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00652
BindingDB Entry DOI: 10.7270/Q26T0RPT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50268886
PNG
(CHEMBL4072211)
Show SMILES CCCN(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
Show InChI InChI=1S/C20H31N5O2/c1-6-9-25(3)20-22-16-13-18(27-5)17(26-4)12-15(16)19(23-20)21-14-7-10-24(2)11-8-14/h12-14H,6-11H2,1-5H3,(H,21,22,23)
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n/an/an/a 57n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Binding affinity to human GLP in presence of SAM by isothermal titration calorimetry


Bioorg Med Chem 25: 4414-4423 (2017)


Article DOI: 10.1016/j.bmc.2017.06.021
BindingDB Entry DOI: 10.7270/Q2X350ZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50442103
PNG
(CHEMBL2441082)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCC(F)(F)CC1
Show InChI InChI=1S/C29H44F2N6O2/c1-21(2)36-14-7-22(8-15-36)32-27-23-19-25(38-3)26(39-18-6-13-35-11-4-5-12-35)20-24(23)33-28(34-27)37-16-9-29(30,31)10-17-37/h19-22H,4-18H2,1-3H3,(H,32,33,34)
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n/an/an/a 62n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00652
BindingDB Entry DOI: 10.7270/Q26T0RPT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50268879
PNG
(CHEMBL4094717)
Show SMILES COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C1CCCC1
Show InChI InChI=1S/C22H33N5O2/c1-26-11-9-15(10-12-26)23-21-17-13-19(28-3)20(29-4)14-18(17)24-22(25-21)27(2)16-7-5-6-8-16/h13-16H,5-12H2,1-4H3,(H,23,24,25)
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n/an/an/a 94n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Binding affinity to human GLP in presence of SAM by isothermal titration calorimetry


Bioorg Med Chem 25: 4414-4423 (2017)


Article DOI: 10.1016/j.bmc.2017.06.021
BindingDB Entry DOI: 10.7270/Q2X350ZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50396024
PNG
(CHEMBL1232453)
Show SMILES COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
Show InChI InChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)
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n/an/an/a 136n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant GLP catalytic domain amino acid 951 to 1235 expressed in Escherichia coli BL21 (DE3) by isothermal titration ca...


Eur J Med Chem 56: 179-194 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.010
BindingDB Entry DOI: 10.7270/Q2TQ62NX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50396024
PNG
(CHEMBL1232453)
Show SMILES COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
Show InChI InChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)
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n/an/an/a 136n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GLP (951 to 1235) by isothermal titration calorimetric analysis


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50595368
PNG
(CHEMBL5191615)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(NC(=O)C=C)nc2cc1OCCCN1CCCC1
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n/an/an/a 790n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00652
BindingDB Entry DOI: 10.7270/Q26T0RPT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50282113
PNG
(CHEMBL4168535)
Show SMILES CNCCCC[C@H](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)NC(=S)Nc1ccc(C2=C3C=CC(O)=CC3Oc3cc(O)ccc23)c(c1)C(O)=O)[C@@H](C)O)[C@@H](C)O)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)=O |r,c:73,75,78|
Show InChI InChI=1S/C85H132N26O26S/c1-40(69(121)103-56(19-14-32-94-83(89)90)73(125)105-54(18-10-13-31-93-7)74(126)108-59(39-112)77(129)109-66(43(4)113)78(130)97-37-63(119)96-38-64(120)102-53(16-8-11-29-86)71(123)99-42(3)81(133)134)98-79(131)67(44(5)114)110-76(128)58(27-28-62(88)118)106-72(124)55(17-9-12-30-87)107-80(132)68(45(6)115)111-75(127)57(20-15-33-95-84(91)92)104-70(122)41(2)100-85(138)101-46-21-24-49(52(34-46)82(135)136)65-50-25-22-47(116)35-60(50)137-61-36-48(117)23-26-51(61)65/h21-26,34-36,40-45,53-60,66-68,93,112-117H,8-20,27-33,37-39,86-87H2,1-7H3,(H2,88,118)(H,96,119)(H,97,130)(H,98,131)(H,99,123)(H,102,120)(H,103,121)(H,104,122)(H,105,125)(H,106,124)(H,107,132)(H,108,126)(H,109,129)(H,110,128)(H,111,127)(H,133,134)(H,135,136)(H4,89,90,94)(H4,91,92,95)(H2,100,101,138)/t40-,41-,42-,43+,44+,45+,53-,54-,55-,56-,57-,58-,59-,60?,66-,67-,68-/m0/s1
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n/an/an/a 5.00E+3n/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Binding affinity to GLP (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 136: 14-35 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.047
BindingDB Entry DOI: 10.7270/Q2F76G3G
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50282160
PNG
(CHEMBL4176399)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(C)C)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)NC(=S)Nc1ccc(C2=C3C=CC(O)=CC3Oc3cc(O)ccc23)c(c1)C(O)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O |r,c:87,89,92|
Show InChI InChI=1S/C86H134N26O26S/c1-41(70(122)103-57(20-15-32-94-84(90)91)74(126)105-55(19-11-14-34-112(7)8)75(127)108-60(40-113)78(130)109-67(44(4)114)79(131)97-38-64(120)96-39-65(121)102-54(17-9-12-30-87)72(124)99-43(3)82(134)135)98-80(132)68(45(5)115)110-77(129)59(28-29-63(89)119)106-73(125)56(18-10-13-31-88)107-81(133)69(46(6)116)111-76(128)58(21-16-33-95-85(92)93)104-71(123)42(2)100-86(139)101-47-22-25-50(53(35-47)83(136)137)66-51-26-23-48(117)36-61(51)138-62-37-49(118)24-27-52(62)66/h22-27,35-37,41-46,54-61,67-69,113-118H,9-21,28-34,38-40,87-88H2,1-8H3,(H2,89,119)(H,96,120)(H,97,131)(H,98,132)(H,99,124)(H,102,121)(H,103,122)(H,104,123)(H,105,126)(H,106,125)(H,107,133)(H,108,127)(H,109,130)(H,110,129)(H,111,128)(H,134,135)(H,136,137)(H4,90,91,94)(H4,92,93,95)(H2,100,101,139)/t41-,42-,43-,44+,45+,46+,54-,55-,56-,57-,58-,59-,60-,61?,67-,68-,69-/m0/s1
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n/an/an/a 7.00E+3n/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Binding affinity to GLP (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 136: 14-35 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.047
BindingDB Entry DOI: 10.7270/Q2F76G3G
More data for this
Ligand-Target Pair