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Compile Data Set for Download or QSAR

Found 8 hits of kd data for polymerid = 9627   
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 2A


(Homo sapiens (Human))
BDBM552953
PNG
(N-[4-fluoro-5-(2- morpholin-4-ylpyrimidin- 5-yl)-2...)
Show SMILES C[C@H]1CN(C[C@@H](C)N1C)c1cc(F)c(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1cnc(nc1)N1CCOCC1 |r|
PDB

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/an/a<0.5n/an/an/an/an/a


TBA

Assay Description
Exemplary compounds of the application were dissolved in 100% DMSO at 10 mM, assayed fresh, and then stored at −20° C. for repeat studies and o...


Citation and Details

BindingDB Entry DOI: 10.7270/Q27W6GD6
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase 2A


(Homo sapiens (Human))
BDBM553008
PNG
(N-(5-(2- morpholinopyrimidin-5- yl)-2-((3R,5S)-3,4...)
Show SMILES C[C@H]1CN(C[C@@H](C)N1C)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1cnc(nc1)N1CCOCC1 |r|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/a 3.5n/an/an/an/an/a


TBA

Assay Description
Exemplary compounds of the application were dissolved in 100% DMSO at 10 mM, assayed fresh, and then stored at −20° C. for repeat studies and o...


Citation and Details

BindingDB Entry DOI: 10.7270/Q27W6GD6
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase 2A


(Homo sapiens (Human))
BDBM553032
PNG
(N-[4-chloro-5-(2- morpholin-4-ylpyrimidin- 5-yl)-2...)
Show SMILES C[C@H]1CN(C[C@@H](C)N1C)c1cc(Cl)c(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1cnc(nc1)N1CCOCC1 |r|
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/an/a 10n/an/an/an/an/a


TBA

Assay Description
Exemplary compounds of the application were dissolved in 100% DMSO at 10 mM, assayed fresh, and then stored at −20° C. for repeat studies and o...


Citation and Details

BindingDB Entry DOI: 10.7270/Q27W6GD6
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase 2A


(Homo sapiens (Human))
BDBM553011
PNG
(N-[4-methyl-5-(2- morpholin-4-ylpyrimidin- 5-yl)-2...)
Show SMILES C[C@H]1CN(C[C@@H](C)N1C)c1cc(C)c(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1cnc(nc1)N1CCOCC1 |r|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/a 26n/an/an/an/an/a


TBA

Assay Description
Exemplary compounds of the application were dissolved in 100% DMSO at 10 mM, assayed fresh, and then stored at −20° C. for repeat studies and o...


Citation and Details

BindingDB Entry DOI: 10.7270/Q27W6GD6
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase 2A


(Homo sapiens (Human))
BDBM553005
PNG
(N-[4-methoxy-5-(2- morpholin-4- ylpyrimidin-5-yl)-...)
Show SMILES COc1cc(N2C[C@H](C)N(C)[C@H](C)C2)c(NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)cc1-c1cnc(nc1)N1CCOCC1 |r|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/a>200n/an/an/an/an/a


TBA

Assay Description
Exemplary compounds of the application were dissolved in 100% DMSO at 10 mM, assayed fresh, and then stored at −20° C. for repeat studies and o...


Citation and Details

BindingDB Entry DOI: 10.7270/Q27W6GD6
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase 2A


(Homo sapiens (Human))
BDBM50092310
PNG
(CHEMBL3581661 | US9675697, Cpd. No. 23)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)[nH]nc3C3CC3)c21 |(5.34,2.95,;5.34,1.67,;3.96,.87,;2.62,1.63,;1.3,.87,;1.3,-.64,;2.62,-1.4,;3.96,-.64,;5.34,-1.44,;5.49,-3.01,;4.53,-3.86,;7.04,-3.34,;7.84,-1.97,;6.77,-.78,;7.03,.46,;,-1.4,;-1.3,-.64,;-2.64,-1.4,;-3.92,-.64,;-3.92,.87,;-2.64,1.63,;-2.66,3.22,;-3.96,4.12,;-5.16,3.71,;-3.48,5.64,;-1.89,5.66,;-1.38,4.15,;.14,3.67,;1.21,2.62,;1.55,4.18,;-1.3,.87,)|
Show InChI InChI=1S/C24H23N5O2/c1-11-21(23(28-27-11)14-5-6-14)24-22-15-10-19(30-4)16(20-12(2)29-31-13(20)3)9-18(15)26-17(22)7-8-25-24/h7-10,14,26H,5-6H2,1-4H3,(H,27,28)
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CHEMBL
MCE
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 9.50E+3n/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated MLL1 (1566 to 1784 amino acid residues) (unknown origin) expressed in Rosetta2 cells by bio-layer interferometry met...


J Med Chem 58: 4927-39 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase 2A


(Homo sapiens (Human))
BDBM553009
PNG
(N-[5-(2-morpholin-4- ylpyrimidin-5-yl)-2-[rac- (3R...)
Show SMILES C[C@H]1CN(C[C@@H](C)N1C)c1cc(c(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1cnc(nc1)N1CCOCC1)C(F)(F)F |r|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/a>1.00E+4n/an/an/an/an/a


TBA

Assay Description
Exemplary compounds of the application were dissolved in 100% DMSO at 10 mM, assayed fresh, and then stored at −20° C. for repeat studies and o...


Citation and Details

BindingDB Entry DOI: 10.7270/Q27W6GD6
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase 2A


(Homo sapiens (Human))
BDBM50282115
PNG
(CHEMBL4165111)
Show SMILES C[C@@H](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](CCCC[N+](C)(C)C)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:88,90,93|
Show InChI InChI=1S/C87H136N26O26S/c1-42(71(123)104-58(21-16-33-95-85(91)92)75(127)106-56(19-11-14-32-89)76(128)109-61(41-114)79(131)110-68(45(4)115)80(132)98-39-65(121)97-40-66(122)103-55(18-10-13-31-88)73(125)100-44(3)83(135)136)99-81(133)69(46(5)116)111-78(130)60(29-30-64(90)120)107-74(126)57(20-12-15-35-113(7,8)9)108-82(134)70(47(6)117)112-77(129)59(22-17-34-96-86(93)94)105-72(124)43(2)101-87(140)102-48-23-26-51(54(36-48)84(137)138)67-52-27-24-49(118)37-62(52)139-63-38-50(119)25-28-53(63)67/h23-28,36-38,42-47,55-62,68-70,114-117H,10-22,29-35,39-41,88-89H2,1-9H3,(H29-,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,140)/p+1/t42-,43-,44-,45+,46+,47+,55-,56-,57-,58-,59-,60-,61-,62?,68-,69-,70-/m0/s1
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UniProtKB/SwissProt

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KEGG
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UniChem

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Article
PubMed
n/an/an/a 2.00E+4n/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Binding affinity to 15N-labeled GST-tagged MLL1 PHD3 finger domain (1565 to 1627 residues) (unknown origin) expressed in Escherichia coli Rosetta2 BL...


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