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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 398.4
BDBM65556
Wt: 398.4
BDBM65554
Wt: 398.4
BDBM65558
Wt: 330.4
BDBM65551
Wt: 364.8
BDBM65552
Wt: 372.5
BDBM65572
Wt: 355.4
BDBM65569
Wt: 388.4
BDBM65570
Wt: 375.4
BDBM65568
Wt: 358.4
BDBM65571
Wt: 426.4
BDBM65564
Wt: 360.4
BDBM65577
Wt: 358.4
BDBM65578
Wt: 372.5
BDBM65573
Wt: 344.4
BDBM65567
Displayed 1 to 15 (of 20 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 15 hits in this display   
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
AP-4-A phosphorylase


()
BDBM65554
PNG
(Synthesized Sulfanylacrylonitril Derivatives 5)
Show SMILES CS\C(Nc1cccc(c1)C(F)(F)F)=C(\C#N)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H13F3N2O2S2/c1-25-16(22-13-7-5-6-12(10-13)17(18,19)20)15(11-21)26(23,24)14-8-3-2-4-9-14/h2-10,22H,1H3/b16-15-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 120n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair
AP-4-A phosphorylase


()
BDBM65571
PNG
(Synthesized Sulfanylacrylonitril Derivatives 18)
Show SMILES CCc1cccc(N\C(SC)=C(/C#N)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C18H18N2O2S2/c1-3-14-8-7-9-15(12-14)20-18(23-2)17(13-19)24(21,22)16-10-5-4-6-11-16/h4-12,20H,3H2,1-2H3/b18-17-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 570n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair
AP-4-A phosphorylase


()
BDBM65564
PNG
(Synthesized Sulfanylacrylonitril Derivatives 11)
Show SMILES CC(C)S\C(Nc1cccc(c1)C(F)(F)F)=C(\C#N)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H17F3N2O2S2/c1-13(2)27-18(24-15-8-6-7-14(11-15)19(20,21)22)17(12-23)28(25,26)16-9-4-3-5-10-16/h3-11,13,24H,1-2H3/b18-17-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 940n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair
AP-4-A phosphorylase


()
BDBM65572
PNG
(Synthesized Sulfanylacrylonitril Derivatives 19)
Show SMILES CCCc1cccc(N\C(SC)=C(/C#N)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C19H20N2O2S2/c1-3-8-15-9-7-10-16(13-15)21-19(24-2)18(14-20)25(22,23)17-11-5-4-6-12-17/h4-7,9-13,21H,3,8H2,1-2H3/b19-18-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 960n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair
AP-4-A phosphorylase


()
BDBM65568
PNG
(Synthesized Sulfanylacrylonitril Derivatives 15)
Show SMILES CS\C(Nc1cccc(c1)[N+]([O-])=O)=C(\C#N)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C16H13N3O4S2/c1-24-16(18-12-6-5-7-13(10-12)19(20)21)15(11-17)25(22,23)14-8-3-2-4-9-14/h2-10,18H,1H3/b16-15-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30E+3n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair
AP-4-A phosphorylase


()
BDBM65573
PNG
(Synthesized Sulfanylacrylonitril Derivatives 20)
Show SMILES CS\C(Nc1cccc(c1)C(C)C)=C(\C#N)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H20N2O2S2/c1-14(2)15-8-7-9-16(12-15)21-19(24-3)18(13-20)25(22,23)17-10-5-4-6-11-17/h4-12,14,21H,1-3H3/b19-18-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.77E+3n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair
AP-4-A phosphorylase


()
BDBM65569
PNG
(Synthesized Sulfanylacrylonitril Derivatives 16)
Show SMILES CS\C(Nc1cccc(c1)C#N)=C(\C#N)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H13N3O2S2/c1-23-17(20-14-7-5-6-13(10-14)11-18)16(12-19)24(21,22)15-8-3-2-4-9-15/h2-10,20H,1H3/b17-16-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.51E+3n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair
AP-4-A phosphorylase


()
BDBM65567
PNG
(Synthesized Sulfanylacrylonitril Derivatives 14)
Show SMILES CS\C(Nc1cccc(C)c1)=C(\C#N)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H16N2O2S2/c1-13-7-6-8-14(11-13)19-17(22-2)16(12-18)23(20,21)15-9-4-3-5-10-15/h3-11,19H,1-2H3/b17-16-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.62E+3n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair
AP-4-A phosphorylase


()
BDBM65577
PNG
(Synthesized Sulfanylacrylonitril Derivatives 21)
Show SMILES COc1cccc(N\C(SC)=C(/C#N)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C17H16N2O3S2/c1-22-14-8-6-7-13(11-14)19-17(23-2)16(12-18)24(20,21)15-9-4-3-5-10-15/h3-11,19H,1-2H3/b17-16-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.13E+4n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair
AP-4-A phosphorylase


()
BDBM65558
PNG
(Synthesized Sulfanylacrylonitril Derivatives 7)
Show SMILES CS\C(Nc1ccc(cc1)C(F)(F)F)=C(\C#N)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H13F3N2O2S2/c1-25-16(22-13-9-7-12(8-10-13)17(18,19)20)15(11-21)26(23,24)14-5-3-2-4-6-14/h2-10,22H,1H3/b16-15-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.63E+4n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair
AP-4-A phosphorylase


()
BDBM65570
PNG
(Synthesized Sulfanylacrylonitril Derivatives 17)
Show SMILES COC(=O)c1cccc(N\C(SC)=C(/C#N)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C18H16N2O4S2/c1-24-18(21)13-7-6-8-14(11-13)20-17(25-2)16(12-19)26(22,23)15-9-4-3-5-10-15/h3-11,20H,1-2H3/b17-16-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.18E+4n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair
AP-4-A phosphorylase


()
BDBM65551
PNG
(Synthesized Sulfanylacrylonitril Derivatives 3)
Show SMILES CS\C(Nc1ccccc1)=C(\C#N)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C16H14N2O2S2/c1-21-16(18-13-8-4-2-5-9-13)15(12-17)22(19,20)14-10-6-3-7-11-14/h2-11,18H,1H3/b16-15-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair
AP-4-A phosphorylase


()
BDBM65556
PNG
(Synthesized Sulfanylacrylonitril Derivatives 6)
Show SMILES CS\C(Nc1ccccc1C(F)(F)F)=C(\C#N)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H13F3N2O2S2/c1-25-16(22-14-10-6-5-9-13(14)17(18,19)20)15(11-21)26(23,24)12-7-3-2-4-8-12/h2-10,22H,1H3/b16-15-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair
AP-4-A phosphorylase


()
BDBM65552
PNG
(Synthesized Sulfanylacrylonitril Derivatives 4)
Show SMILES CS\C(Nc1ccccc1)=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN2O2S2/c1-22-16(19-13-5-3-2-4-6-13)15(11-18)23(20,21)14-9-7-12(17)8-10-14/h2-10,19H,1H3/b16-15-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair
AP-4-A phosphorylase


()
BDBM65578
PNG
(Synthesized Sulfanylacrylonitril Derivatives 22)
Show SMILES CS\C(Nc1cc(C)cc(C)c1)=C(\C#N)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H18N2O2S2/c1-13-9-14(2)11-15(10-13)20-18(23-3)17(12-19)24(21,22)16-7-5-4-6-8-16/h4-11,20H,1-3H3/b18-17-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/a8.0n/a



University of Konstanz



Assay Description
Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...


ACS Chem Biol 12: 2682-2689 (2017)


Article DOI: 10.1021/acschembio.7b00653
BindingDB Entry DOI: 10.7270/Q2CV4FW6
More data for this
Ligand-Target Pair