BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 1376 hits with Last Name = 'li' and Initial = 'vs'   
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))		BDBM424912
PNG
(2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclop...)
Show SMILES CC\C(=C/c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2 |r|
Show InChI InChI=1S/C21H30N2O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3/b17-10+/t19-,20+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 6.10n/an/an/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Time dependant inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system assessed as inhi...

ACS Med Chem Lett 11: 1213-1220 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00060
BindingDB Entry DOI: 10.7270/Q22N55VZ
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))		BDBM50158869
PNG
(CHEMBL3786182 | US10836743, Compound GSK-2879552 |...)
Show SMILES OC(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1 |r|
Show InChI InChI=1S/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+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Similars
Article
PubMed
 9.60n/an/an/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Time dependant inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system assessed as inhi...

ACS Med Chem Lett 11: 1213-1220 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00060
BindingDB Entry DOI: 10.7270/Q22N55VZ
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))		BDBM50366979
PNG
(PYRIDOXAL)
Show SMILES Cc1ncc(CO)c(C=O)c1O
Show InChI InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
PubMed
 3.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)

J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))		BDBM50366978
PNG
(CHEMBL103375)
Show SMILES CCOP(=O)(CCC=O)c1ccccc1
Show InChI InChI=1S/C11H15O3P/c1-2-14-15(13,10-6-9-12)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
 1.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)

J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))		BDBM50366976
PNG
(CHEMBL102691)
Show SMILES CCOC(CCP(=O)(OCC)OCC)OCC
Show InChI InChI=1S/C11H25O5P/c1-5-13-11(14-6-2)9-10-17(12,15-7-3)16-8-4/h11H,5-10H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem
PubMed
 2.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)

J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))		BDBM50366982
PNG
(CHEMBL316980)
Show SMILES CCOP(=O)(CCC=O)OCC
Show InChI InChI=1S/C7H15O4P/c1-3-10-12(9,11-4-2)7-5-6-8/h6H,3-5,7H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
 2.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)

J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))		BDBM50366980
PNG
(CHEMBL318466)
Show SMILES CCOC(CCP(=O)(OCC)c1ccccc1)OCC
Show InChI InChI=1S/C15H25O4P/c1-4-17-15(18-5-2)12-13-20(16,19-6-3)14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
 3.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)

J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))		BDBM50366977
PNG
(CHEMBL103253)
Show SMILES CCOP(=O)(CC=O)OCC
Show InChI InChI=1S/C6H13O4P/c1-3-9-11(8,6-5-7)10-4-2/h5H,3-4,6H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
 3.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)

J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))		BDBM50366981
PNG
(CHEMBL318547)
Show SMILES CCOC(CP(=O)(OCC)c1ccccc1)OCC
Show InChI InChI=1S/C14H23O4P/c1-4-16-14(17-5-2)12-19(15,18-6-3)13-10-8-7-9-11-13/h7-11,14H,4-6,12H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
 4.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)

J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))		BDBM50366975
PNG
(CHEMBL105079)
Show SMILES CCOC(CP(=O)(OCC)OCC)OCC
Show InChI InChI=1S/C10H23O5P/c1-5-12-10(13-6-2)9-16(11,14-7-3)15-8-4/h10H,5-9H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem
PubMed
 1.50E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)

J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281282
PNG
(US10022354, Example 222)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CC[C@H](C1)NC(=O)[C@H]1C[C@H]1F |r|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0250n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM542482
PNG
(US11274095, Example 14-Enantiomer-1 | US11274095, ...)
Show SMILES CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2OC(C)(Oc2c1C)C1CCN(CC(F)(F)F)CC1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0370n/an/an/an/an/an/a


TBA

Assay Description
EZH2 biochemical assay (IC50): Compound potencies were assessed through incorporation of 3H-SAM into a biotinylated H3 peptide. Specifically, 30 pM P...

Citation and Details

BindingDB Entry DOI: 10.7270/Q23N26MD
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281250
PNG
(US10022354, Example 190)
Show SMILES CCC(C)c1cc([nH]n1)C(=O)N1CC[C@@H](CC(=O)[C@@H]2C[C@@H]2F)C1 |r|
Show InChI InChI=1S/C17H24FN3O2/c1-3-10(2)14-8-15(20-19-14)17(23)21-5-4-11(9-21)6-16(22)12-7-13(12)18/h8,10-13H,3-7,9H2,1-2H3,(H,19,20)/t10?,11-,12+,13-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0370n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281249
PNG
(US10022354, Example 189)
Show SMILES CCC(C)c1cc([nH]n1)C(=O)N1CC[C@@H](CC(=O)[C@H]2C[C@H]2F)C1 |r|
Show InChI InChI=1S/C17H24FN3O2/c1-3-10(2)14-8-15(20-19-14)17(23)21-5-4-11(9-21)6-16(22)12-7-13(12)18/h8,10-13H,3-7,9H2,1-2H3,(H,19,20)/t10?,11-,12-,13+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0380n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM542469
PNG
(US11274095, Example 4)
Show SMILES CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2O[C@@](C)(Oc2c1C)[C@H]1CC[C@@H](CC1)N(C)C |r,wU:29.35,wD:20.21,26.29,(-4.77,-4.46,;-4.77,-2.92,;-6.11,-2.15,;-7.44,-2.92,;-8.77,-2.15,;-10.11,-2.92,;-8.77,-.61,;-7.44,.16,;-7.44,1.7,;-6.11,-.61,;-4.77,.16,;-3.44,-.61,;-2.11,.16,;-2.11,1.7,;-.77,-.61,;-.77,-2.15,;.56,-2.92,;.56,-4.46,;1.9,-2.15,;3.36,-2.63,;4.26,-1.38,;5.35,-2.47,;3.36,-.14,;1.9,-.61,;.56,.16,;.56,1.7,;5.35,-.29,;6.84,-.69,;7.93,.4,;7.53,1.89,;6.04,2.28,;4.96,1.19,;8.62,2.97,;10.11,2.58,;8.22,4.46,)|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0380n/an/an/an/an/an/a


TBA

Assay Description
EZH2 biochemical assay (IC50): Compound potencies were assessed through incorporation of 3H-SAM into a biotinylated H3 peptide. Specifically, 30 pM P...

Citation and Details

BindingDB Entry DOI: 10.7270/Q23N26MD
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281103
PNG
(US10022354, Example 43)
Show SMILES CCc1cccn([C@@H]2CCN(C2)C(=O)c2cc(n[nH]2)C(C)C)c1=O |r|
Show InChI InChI=1S/C18H24N4O2/c1-4-13-6-5-8-22(17(13)23)14-7-9-21(11-14)18(24)16-10-15(12(2)3)19-20-16/h5-6,8,10,12,14H,4,7,9,11H2,1-3H3,(H,19,20)/t14-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0390n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM542475
PNG
(7-chloro-N-((4-chloro-6-methyl-2-oxo-1,2-dihydropy...)
Show SMILES Cc1cc(Cl)c(CNC(=O)c2cc(Cl)c3OC(C)(Oc3c2C)C2CCC(CC2)N2CC(C2)OC2CC2)c(=O)[nH]1 |(-12.17,-3.49,;-10.83,-2.72,;-9.5,-3.49,;-8.17,-2.72,;-6.83,-3.49,;-8.17,-1.18,;-6.83,-.41,;-5.5,-1.18,;-4.16,-.41,;-4.16,1.13,;-2.83,-1.18,;-2.83,-2.72,;-1.5,-3.49,;-1.5,-5.03,;-.16,-2.72,;1.3,-3.2,;2.21,-1.95,;3.3,-3.04,;1.3,-.71,;-.16,-1.18,;-1.5,-.41,;-1.5,1.13,;3.3,-.86,;4.78,-1.26,;5.87,-.17,;5.47,1.31,;3.99,1.71,;2.9,.62,;6.56,2.4,;8.1,2.4,;8.1,3.94,;6.56,3.94,;9.19,5.03,;10.68,4.63,;11.77,3.54,;12.17,5.03,;-9.5,-.41,;-9.5,1.13,;-10.83,-1.18,)|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0390n/an/an/an/an/an/a


TBA

Assay Description
EZH2 biochemical assay (IC50): Compound potencies were assessed through incorporation of 3H-SAM into a biotinylated H3 peptide. Specifically, 30 pM P...

Citation and Details

BindingDB Entry DOI: 10.7270/Q23N26MD
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM542486
PNG
(7-chloro-2-(4-(3-methoxyazetidin-1-yl)cyclohexyl)-...)
Show SMILES COC1CN(C1)C1CCC(CC1)C1(C)Oc2c(O1)c(C)c(cc2Cl)C(=O)NCc1c(SC)cc(C)[nH]c1=O |(11.42,4.63,;9.94,5.03,;8.85,3.94,;8.85,2.4,;7.31,2.4,;7.31,3.94,;6.22,1.31,;6.62,-.17,;5.53,-1.26,;4.04,-.86,;3.64,.62,;4.73,1.71,;2.95,-1.95,;4.04,-3.04,;2.05,-3.2,;.58,-2.72,;.58,-1.18,;2.05,-.71,;-.75,-.41,;-.75,1.13,;-2.09,-1.18,;-2.09,-2.72,;-.75,-3.49,;-.75,-5.03,;-3.42,-.41,;-3.42,1.13,;-4.75,-1.18,;-6.09,-.41,;-7.42,-1.18,;-7.42,-2.72,;-6.09,-3.49,;-6.09,-5.03,;-8.76,-3.49,;-10.09,-2.72,;-11.42,-3.49,;-10.09,-1.18,;-8.76,-.41,;-8.76,1.13,)|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0430n/an/an/an/an/an/a


TBA

Assay Description
EZH2 biochemical assay (IC50): Compound potencies were assessed through incorporation of 3H-SAM into a biotinylated H3 peptide. Specifically, 30 pM P...

Citation and Details

BindingDB Entry DOI: 10.7270/Q23N26MD
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281279
PNG
(US10022354, Example 219)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1C[C@H](O)[C@H](C1)NC(=O)C1CC1 |r|
Show InChI InChI=1S/C15H22N4O3/c1-8(2)10-5-11(18-17-10)15(22)19-6-12(13(20)7-19)16-14(21)9-3-4-9/h5,8-9,12-13,20H,3-4,6-7H2,1-2H3,(H,16,21)(H,17,18)/t12-,13-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0460n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281189
PNG
(US10022354, Example 129)
Show SMILES CCOc1ccccc1C(=O)NC1CCN(C1)C(=O)c1cc(n[nH]1)C(C)C
Show InChI InChI=1S/C20H26N4O3/c1-4-27-18-8-6-5-7-15(18)19(25)21-14-9-10-24(12-14)20(26)17-11-16(13(2)3)22-23-17/h5-8,11,13-14H,4,9-10,12H2,1-3H3,(H,21,25)(H,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0470n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281089
PNG
(US10022354, Example 29)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CC[C@H](C1)NC(=O)C1CC1 |r|
Show InChI InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a 0.0490n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281278
PNG
(US10022354, Example 218)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1C[C@H](F)[C@H](C1)NC(=O)C1CC1 |r|
Show InChI InChI=1S/C15H21FN4O2/c1-8(2)11-5-12(19-18-11)15(22)20-6-10(16)13(7-20)17-14(21)9-3-4-9/h5,8-10,13H,3-4,6-7H2,1-2H3,(H,17,21)(H,18,19)/t10-,13-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0500n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281101
PNG
(US10022354, Example 41)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CC[C@H](C1)n1cccc(C2CC2)c1=O |r|
Show InChI InChI=1S/C19H24N4O2/c1-12(2)16-10-17(21-20-16)19(25)22-9-7-14(11-22)23-8-3-4-15(18(23)24)13-5-6-13/h3-4,8,10,12-14H,5-7,9,11H2,1-2H3,(H,20,21)/t14-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0510n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281281
PNG
(US10022354, Example 221)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CC[C@H](C1)NC(=O)C1(F)CC1 |r|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0510n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281180
PNG
(US10022354, Example 120)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CCC(C1)NC(=O)c1ccc2cc[nH]c2c1
Show InChI InChI=1S/C20H23N5O2/c1-12(2)16-10-18(24-23-16)20(27)25-8-6-15(11-25)22-19(26)14-4-3-13-5-7-21-17(13)9-14/h3-5,7,9-10,12,15,21H,6,8,11H2,1-2H3,(H,22,26)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0530n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM542470
PNG
(US11274095, Example 5)
Show SMILES CSc1nc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2O[C@@](C)(Oc2c1C)[C@H]1CC[C@@H](CC1)N(C)C |r,wU:29.35,wD:20.21,26.29,(-4.77,-4.46,;-4.77,-2.92,;-6.11,-2.15,;-7.44,-2.92,;-8.77,-2.15,;-10.11,-2.92,;-8.77,-.61,;-7.44,.16,;-7.44,1.7,;-6.11,-.61,;-4.77,.16,;-3.44,-.61,;-2.11,.16,;-2.11,1.7,;-.77,-.61,;-.77,-2.15,;.56,-2.92,;.56,-4.46,;1.9,-2.15,;3.36,-2.63,;4.26,-1.38,;5.35,-2.47,;3.36,-.14,;1.9,-.61,;.56,.16,;.56,1.7,;5.35,-.29,;6.84,-.69,;7.93,.4,;7.53,1.89,;6.04,2.28,;4.96,1.19,;8.62,2.97,;10.11,2.58,;8.22,4.46,)|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0540n/an/an/an/an/an/a


TBA

Assay Description
EZH2 biochemical assay (IC50): Compound potencies were assessed through incorporation of 3H-SAM into a biotinylated H3 peptide. Specifically, 30 pM P...

Citation and Details

BindingDB Entry DOI: 10.7270/Q23N26MD
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM542476
PNG
(US11274095, Example 9)
Show SMILES CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2OC(C)(Oc2c1C)C1CCC(CC1)N1CC(C1)OC1CC1 |(-6.83,-5.03,;-6.83,-3.49,;-8.17,-2.72,;-9.5,-3.49,;-10.83,-2.72,;-12.17,-3.49,;-10.83,-1.18,;-9.5,-.41,;-9.5,1.13,;-8.17,-1.18,;-6.83,-.41,;-5.5,-1.18,;-4.16,-.41,;-4.16,1.13,;-2.83,-1.18,;-2.83,-2.72,;-1.5,-3.49,;-1.5,-5.03,;-.16,-2.72,;1.3,-3.2,;2.21,-1.95,;3.3,-3.04,;1.3,-.71,;-.16,-1.18,;-1.5,-.41,;-1.5,1.13,;3.3,-.86,;4.78,-1.26,;5.87,-.17,;5.47,1.31,;3.99,1.71,;2.9,.62,;6.56,2.4,;8.1,2.4,;8.1,3.94,;6.56,3.94,;9.19,5.03,;10.68,4.63,;11.77,3.54,;12.17,5.03,)|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0540n/an/an/an/an/an/a


TBA

Assay Description
EZH2 biochemical assay (IC50): Compound potencies were assessed through incorporation of 3H-SAM into a biotinylated H3 peptide. Specifically, 30 pM P...

Citation and Details

BindingDB Entry DOI: 10.7270/Q23N26MD
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281196
PNG
(US10022354, Example 136)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CCC(C1)NC(=O)c1ccccc1OCc1ccccc1
Show InChI InChI=1S/C25H28N4O3/c1-17(2)21-14-22(28-27-21)25(31)29-13-12-19(15-29)26-24(30)20-10-6-7-11-23(20)32-16-18-8-4-3-5-9-18/h3-11,14,17,19H,12-13,15-16H2,1-2H3,(H,26,30)(H,27,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0540n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541911
PNG
(CHEMBL4639983)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cccnc12 |r,wU:4.7,1.0,wD:15.18,(20.04,-23.33,;19.28,-24.67,;18.51,-26.01,;19.28,-27.33,;20.82,-27.34,;21.58,-26,;20.82,-24.66,;21.59,-28.66,;21.19,-30.15,;22.68,-30.55,;23.07,-29.06,;23.44,-31.88,;22.68,-33.22,;21.35,-33.98,;22.68,-34.76,;18.5,-23.34,;19.27,-22,;16.97,-23.35,;15.94,-22.2,;16.27,-20.69,;14.53,-22.83,;13.21,-22.05,;13.21,-20.51,;11.87,-22.82,;10.54,-22.04,;9.2,-22.81,;9.2,-24.35,;10.53,-25.12,;10.53,-26.66,;7.87,-25.11,;6.54,-24.35,;5.21,-25.12,;6.54,-22.81,;7.87,-22.03,;7.87,-20.49,;14.7,-24.35,;13.67,-25.49,;14.14,-26.95,;15.64,-27.27,;16.67,-26.13,;16.2,-24.68,)|
Show InChI InChI=1S/C31H41N5O3S/c1-18-14-27(40-4)26(30(37)34-18)15-33-31(38)28-20(3)36(29-25(28)6-5-13-32-29)19(2)21-7-9-22(10-8-21)35-16-24(17-35)39-23-11-12-23/h5-6,13-14,19,21-24H,7-12,15-17H2,1-4H3,(H,33,38)(H,34,37)/t19-,21-,22-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0570n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281100
PNG
(US10022354, Example 40)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CCC(C1)n1cccc(C)c1=O
Show InChI InChI=1S/C17H22N4O2/c1-11(2)14-9-15(19-18-14)17(23)20-8-6-13(10-20)21-7-4-5-12(3)16(21)22/h4-5,7,9,11,13H,6,8,10H2,1-3H3,(H,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0580n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281094
PNG
(US10022354, Example 34)
Show SMILES CNC(=O)NC1CCN(C1)C(=O)c1cc(n[nH]1)C(C)C
Show InChI InChI=1S/C13H21N5O2/c1-8(2)10-6-11(17-16-10)12(19)18-5-4-9(7-18)15-13(20)14-3/h6,8-9H,4-5,7H2,1-3H3,(H,16,17)(H2,14,15,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0580n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541907
PNG
(CHEMBL4640994)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:13.15,(41.43,-46.36,;40.68,-47.69,;39.9,-49.03,;40.67,-50.36,;42.21,-50.36,;42.98,-49.02,;42.21,-47.68,;42.98,-51.69,;42.58,-53.18,;44.07,-53.57,;44.47,-52.08,;44.84,-54.91,;44.07,-56.24,;39.9,-46.37,;40.66,-45.03,;38.36,-46.38,;37.33,-45.23,;37.66,-43.72,;35.92,-45.85,;34.59,-45.08,;34.6,-43.54,;33.26,-45.84,;31.92,-45.07,;30.59,-45.84,;30.59,-47.38,;31.92,-48.15,;31.92,-49.69,;29.25,-48.14,;27.92,-47.38,;26.59,-48.15,;27.92,-45.84,;29.25,-45.06,;29.25,-43.52,;36.09,-47.38,;35.06,-48.51,;35.52,-49.98,;37.03,-50.29,;38.06,-49.15,;37.59,-47.7,)|
Show InChI InChI=1S/C30H40N4O3S/c1-18-14-27(38-5)25(29(35)32-18)15-31-30(36)28-20(3)34(26-9-7-6-8-24(26)28)19(2)21-10-12-22(13-11-21)33-16-23(17-33)37-4/h6-9,14,19,21-23H,10-13,15-17H2,1-5H3,(H,31,36)(H,32,35)/t19-,21-,22-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0590n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281188
PNG
(US10022354, Example 128)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CCC(C1)NC(=O)C1(C)CC1
Show InChI InChI=1S/C16H24N4O2/c1-10(2)12-8-13(19-18-12)14(21)20-7-4-11(9-20)17-15(22)16(3)5-6-16/h8,10-11H,4-7,9H2,1-3H3,(H,17,22)(H,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0590n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541915
PNG
(CHEMBL4638754)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cc(F)cnc12 |r,wU:4.7,1.0,wD:15.18,(19.9,-39.41,;19.14,-40.75,;18.37,-42.08,;19.14,-43.41,;20.68,-43.41,;21.45,-42.07,;20.68,-40.73,;21.45,-44.74,;21.05,-46.23,;22.54,-46.62,;22.93,-45.14,;23.3,-47.96,;22.54,-49.29,;21.21,-50.06,;22.54,-50.83,;18.36,-39.42,;19.13,-38.08,;16.83,-39.42,;15.8,-38.27,;16.13,-36.77,;14.39,-38.9,;13.07,-38.13,;13.07,-36.59,;11.73,-38.9,;10.4,-38.12,;9.06,-38.89,;9.06,-40.43,;10.39,-41.2,;10.39,-42.74,;7.73,-41.19,;6.4,-40.43,;5.07,-41.2,;6.4,-38.89,;7.73,-38.11,;7.73,-36.57,;14.56,-40.43,;13.53,-41.57,;14,-43.03,;12.97,-44.16,;15.5,-43.35,;16.53,-42.21,;16.06,-40.75,)|
Show InChI InChI=1S/C31H40FN5O3S/c1-17-11-27(41-4)26(30(38)35-17)14-34-31(39)28-19(3)37(29-25(28)12-21(32)13-33-29)18(2)20-5-7-22(8-6-20)36-15-24(16-36)40-23-9-10-23/h11-13,18,20,22-24H,5-10,14-16H2,1-4H3,(H,34,39)(H,35,38)/t18-,20-,22-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0600n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541912
PNG
(CHEMBL4637572)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cccc(F)c12 |r,wU:4.7,1.0,wD:15.18,(42.35,-24.8,;41.6,-26.14,;40.82,-27.47,;41.6,-28.8,;43.14,-28.8,;43.9,-27.47,;43.13,-26.13,;43.9,-30.13,;43.51,-31.62,;45,-32.02,;45.39,-30.53,;45.76,-33.35,;45,-34.69,;43.67,-35.45,;45,-36.23,;40.82,-24.81,;41.59,-23.47,;39.29,-24.81,;38.26,-23.66,;38.59,-22.16,;36.85,-24.3,;35.52,-23.52,;35.53,-21.98,;34.19,-24.29,;32.85,-23.51,;31.52,-24.28,;31.52,-25.82,;32.85,-26.59,;32.85,-28.13,;30.19,-26.58,;28.86,-25.82,;27.52,-26.59,;28.86,-24.28,;30.19,-23.5,;30.19,-21.96,;37.02,-25.82,;35.99,-26.96,;36.45,-28.42,;37.96,-28.74,;38.98,-27.6,;39.74,-28.93,;38.52,-26.15,)|
Show InChI InChI=1S/C32H41FN4O3S/c1-18-14-28(41-4)26(31(38)35-18)15-34-32(39)29-20(3)37(30-25(29)6-5-7-27(30)33)19(2)21-8-10-22(11-9-21)36-16-24(17-36)40-23-12-13-23/h5-7,14,19,21-24H,8-13,15-17H2,1-4H3,(H,34,39)(H,35,38)/t19-,21-,22-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0630n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281211
PNG
(US10022354, Example 151)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CCC(C1)NC(=O)C1CC1
Show InChI InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a 0.0650n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281240
PNG
(US10022354, Example 180)
Show SMILES CCCOc1ccccc1C(=O)NC1CCN(C1)C(=O)c1cc(n[nH]1)C(C)C
Show InChI InChI=1S/C21H28N4O3/c1-4-11-28-19-8-6-5-7-16(19)20(26)22-15-9-10-25(13-15)21(27)18-12-17(14(2)3)23-24-18/h5-8,12,14-15H,4,9-11,13H2,1-3H3,(H,22,26)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0650n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281172
PNG
(US10022354, Example 112)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CCC(C1)NC(=O)c1ccn(C)n1
Show InChI InChI=1S/C16H22N6O2/c1-10(2)13-8-14(19-18-13)16(24)22-7-4-11(9-22)17-15(23)12-5-6-21(3)20-12/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,17,23)(H,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0660n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281181
PNG
(US10022354, Example 121)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CCC(C1)NC(=O)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C20H23N5O2/c1-12(2)17-10-18(24-23-17)20(27)25-8-6-15(11-25)22-19(26)14-3-4-16-13(9-14)5-7-21-16/h3-5,7,9-10,12,15,21H,6,8,11H2,1-2H3,(H,22,26)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0660n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541902
PNG
(CHEMBL4635809 | US11459315, Example 11)
Show SMILES CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(C)(C)O)CC2)c2ccccc12 |r|
Show InChI InChI=1S/C29H40N4O3S/c1-18-15-25(37-6)23(27(34)31-18)16-30-28(35)26-20(3)33(24-10-8-7-9-22(24)26)19(2)21-11-13-32(14-12-21)17-29(4,5)36/h7-10,15,19,21,36H,11-14,16-17H2,1-6H3,(H,30,35)(H,31,34)/t19-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0670n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281194
PNG
(US10022354, Example 134)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CCC(C1)NC(=O)C1(C)CCC1
Show InChI InChI=1S/C17H26N4O2/c1-11(2)13-9-14(20-19-13)15(22)21-8-5-12(10-21)18-16(23)17(3)6-4-7-17/h9,11-12H,4-8,10H2,1-3H3,(H,18,23)(H,19,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0710n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541910
PNG
(CHEMBL4635863)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:15.18,(67.36,-7.96,;66.6,-9.3,;65.83,-10.63,;66.6,-11.96,;68.14,-11.96,;68.9,-10.62,;68.14,-9.28,;68.91,-13.29,;68.51,-14.78,;70,-15.17,;70.39,-13.68,;70.76,-16.51,;70,-17.84,;68.67,-18.61,;70,-19.38,;65.82,-7.96,;66.59,-6.63,;64.29,-7.97,;63.26,-6.82,;63.59,-5.31,;61.85,-7.45,;60.53,-6.68,;60.53,-5.14,;59.19,-7.45,;57.86,-6.67,;56.52,-7.44,;56.52,-8.98,;57.85,-9.75,;57.85,-11.29,;55.19,-9.74,;53.86,-8.98,;52.52,-9.75,;53.86,-7.44,;55.19,-6.66,;55.19,-5.12,;62.02,-8.98,;60.99,-10.11,;61.45,-11.58,;62.96,-11.89,;63.99,-10.76,;63.52,-9.3,)|
Show InChI InChI=1S/C32H42N4O3S/c1-19-15-29(40-4)27(31(37)34-19)16-33-32(38)30-21(3)36(28-8-6-5-7-26(28)30)20(2)22-9-11-23(12-10-22)35-17-25(18-35)39-24-13-14-24/h5-8,15,20,22-25H,9-14,16-18H2,1-4H3,(H,33,38)(H,34,37)/t20-,22-,23-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0720n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281218
PNG
(US10022354, Example 158)
Show SMILES COc1ccccc1C(=O)NC1CCN(C1)C(=O)c1cc(n[nH]1)C(C)C
Show InChI InChI=1S/C19H24N4O3/c1-12(2)15-10-16(22-21-15)19(25)23-9-8-13(11-23)20-18(24)14-6-4-5-7-17(14)26-3/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,20,24)(H,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0730n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281284
PNG
(US10022354, Example 224)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CC[C@H](C1)NC(=O)C1(C)CC1 |r|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0740n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281216
PNG
(US10022354, Example 156)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CCC(C1)NC(=O)c1cccc(F)c1
Show InChI InChI=1S/C18H21FN4O2/c1-11(2)15-9-16(22-21-15)18(25)23-7-6-14(10-23)20-17(24)12-4-3-5-13(19)8-12/h3-5,8-9,11,14H,6-7,10H2,1-2H3,(H,20,24)(H,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0740n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281215
PNG
(US10022354, Example 155)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CCC(C1)NC(=O)c1ccccc1F
Show InChI InChI=1S/C18H21FN4O2/c1-11(2)15-9-16(22-21-15)18(25)23-8-7-12(10-23)20-17(24)13-5-3-4-6-14(13)19/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,20,24)(H,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0750n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281195
PNG
(US10022354, Example 135)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CCC(C1)NC(=O)c1ccc2cc[nH]c2n1
Show InChI InChI=1S/C19H22N6O2/c1-11(2)15-9-16(24-23-15)19(27)25-8-6-13(10-25)21-18(26)14-4-3-12-5-7-20-17(12)22-14/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,20,22)(H,21,26)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0760n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281177
PNG
(US10022354, Example 117)
Show SMILES S.CC(C)c1cc([nH]n1)C(=O)N1CC[C@@H](C1)NC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C18H22N4O2.H2S/c1-12(2)15-10-16(21-20-15)18(24)22-9-8-14(11-22)19-17(23)13-6-4-3-5-7-13;/h3-7,10,12,14H,8-9,11H2,1-2H3,(H,19,23)(H,20,21);1H2/t14-;/m0./s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0770n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281288
PNG
(US10022354, Example 228)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CC[C@H](C1)NC(=O)C1CC11CC1 |r|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0780n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM281237
PNG
(US10022354, Example 177)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CCC(C1)NC(=O)c1ccc2[nH]ccc2n1
Show InChI InChI=1S/C19H22N6O2/c1-11(2)16-9-17(24-23-16)19(27)25-8-6-12(10-25)21-18(26)15-4-3-13-14(22-15)5-7-20-13/h3-5,7,9,11-12,20H,6,8,10H2,1-2H3,(H,21,26)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0780n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...

US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 1376 total )  |  Next  |  Last  >>
Jump to: