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Compile Data Set for Download or QSAR

Found 8 hits from Beth Israel Deaconess Medical Center, Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM82190
PNG
(Salicylic acid derivative, compound 2)
Show SMILES Cc1ccc(C)n1-c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-12(15)11(7-10)13(16)17/h3-7,15H,1-2H3,(H,16,17)
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Patents


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US Patent
n/an/a 7.00E+3n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM138386
PNG
(US8877791, B1)
Show SMILES CCCCCN1\C(=C\C=C\c2n(CCCCC)c3cc(Cl)c(Cl)cc3[n+]2CCCC)N(CCCC)c2cc(Cl)c(Cl)cc12
Show InChI InChI=1S/C35H47Cl4N4/c1-5-9-13-20-42-32-24-28(38)26(36)22-30(32)40(18-11-7-3)34(42)16-15-17-35-41(19-12-8-4)31-23-27(37)29(39)25-33(31)43(35)21-14-10-6-2/h15-17,22-25H,5-14,18-21H2,1-4H3/q+1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM50261993
PNG
(5-(methylthio)thiophene-2-carboxylic acid | CHEMBL...)
Show SMILES CSc1ccc(s1)C(O)=O
Show InChI InChI=1S/C6H6O2S2/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)
PDB

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CHEMBL
PC cid
PC sid
UniChem

Patents

US Patent
n/an/a 1.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM138387
PNG
(US8877791, D1)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(OC(=O)c3ccccc3I)cc2)C1=O
Show InChI InChI=1S/C19H12INO5S2/c20-14-4-2-1-3-13(14)18(25)26-12-7-5-11(6-8-12)9-15-17(24)21(10-16(22)23)19(27)28-15/h1-9H,10H2,(H,22,23)/b15-9-
PDB

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PC cid
PC sid
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US Patent
n/an/a 2.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM138388
PNG
(US8877791, G1)
Show SMILES CC(C)NC(=C)c1cc2c(s1)c1cc(C)ccc1oc2=O
Show InChI InChI=1S/C17H17NO2S/c1-9(2)18-11(4)15-8-13-16(21-15)12-7-10(3)5-6-14(12)20-17(13)19/h5-9,18H,4H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 7.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM138389
PNG
(US8877791, H1)
Show SMILES O=C1C2C3CC(C=C3)C2C(=O)N1c1nc[nH]n1
Show InChI InChI=1S/C11H10N4O2/c16-9-7-5-1-2-6(3-5)8(7)10(17)15(9)11-12-4-13-14-11/h1-2,4-8H,3H2,(H,12,13,14)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 9.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM138385
PNG
(US8877791, A1)
Show SMILES CC(=O)CSc1ccc(cc1)-n1c(C)ccc1C
Show InChI InChI=1S/C15H17NOS/c1-11-4-5-12(2)16(11)14-6-8-15(9-7-14)18-10-13(3)17/h4-9H,10H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 9.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM11995
PNG
(2-chloro-5-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic ac...)
Show SMILES Cc1ccc(C)n1-c1ccc(Cl)c(c1)C(O)=O
Show InChI InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17)
PDB

KEGG

UniProtKB/SwissProt

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DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Patents


Similars

US Patent
n/an/a>1.00E+5n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair