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BDBM213227 Nicotinamide adenine dinucleotide (NAD)

SMILES: NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O

InChI Key: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-N

Data: 7 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 213227   
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
C-terminal-binding protein 1 (CtBP1)


(Homo sapiens (Human))
BDBM213227
PNG
(Nicotinamide adenine dinucleotide (NAD))
Show SMILES NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
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PC sid
UniChem
Article
PubMed
n/an/an/a 390n/an/an/an/an/a



Oregon Health and Science University



Assay Description
Equilibrium dialysis was performed using purified recombinant CtBP proteins (10 μM) in binding buffer (25 mM Tris-Cl, 100 mM NaCl, 1 mM EDTA, 5%...


J Biol Chem 288: 27836-48 (2013)

More data for this
Ligand-Target Pair
C-terminal binding protein (CtBP1 A52D)


(Homo sapiens (Human))
BDBM213227
PNG
(Nicotinamide adenine dinucleotide (NAD))
Show SMILES NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
PDB

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PC sid
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n/an/an/a 500n/an/an/an/an/a



Oregon Health and Science University



Assay Description
Equilibrium dialysis was performed using purified recombinant CtBP proteins (10 μM) in binding buffer (25 mM Tris-Cl, 100 mM NaCl, 1 mM EDTA, 5%...


J Biol Chem 288: 27836-48 (2013)

More data for this
Ligand-Target Pair
C-terminal binding protein (CtBP1 V66R)


(Homo sapiens (Human))
BDBM213227
PNG
(Nicotinamide adenine dinucleotide (NAD))
Show SMILES NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
PDB

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PC cid
PC sid
UniChem
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n/an/an/a 500n/an/an/an/an/a



Oregon Health and Science University



Assay Description
Equilibrium dialysis was performed using purified recombinant CtBP proteins (10 μM) in binding buffer (25 mM Tris-Cl, 100 mM NaCl, 1 mM EDTA, 5%...


J Biol Chem 288: 27836-48 (2013)

More data for this
Ligand-Target Pair
C-terminal binding protein (CtBP1 W318F)


(Homo sapiens (Human))
BDBM213227
PNG
(Nicotinamide adenine dinucleotide (NAD))
Show SMILES NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
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n/an/an/a 2.20E+3n/an/an/an/an/a



Oregon Health and Science University



Assay Description
Equilibrium dialysis was performed using purified recombinant CtBP proteins (10 μM) in binding buffer (25 mM Tris-Cl, 100 mM NaCl, 1 mM EDTA, 5%...


J Biol Chem 288: 27836-48 (2013)

More data for this
Ligand-Target Pair
C-terminal binding protein (CtBP1 E295A)


(Homo sapiens (Human))
BDBM213227
PNG
(Nicotinamide adenine dinucleotide (NAD))
Show SMILES NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
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PC cid
PC sid
UniChem
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n/an/an/a 2.40E+3n/an/an/an/an/a



Oregon Health and Science University



Assay Description
Equilibrium dialysis was performed using purified recombinant CtBP proteins (10 μM) in binding buffer (25 mM Tris-Cl, 100 mM NaCl, 1 mM EDTA, 5%...


J Biol Chem 288: 27836-48 (2013)

More data for this
Ligand-Target Pair
C-terminal binding protein (CtBP1 H315A)


(Homo sapiens (Human))
BDBM213227
PNG
(Nicotinamide adenine dinucleotide (NAD))
Show SMILES NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
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n/an/an/a 7.90E+3n/an/an/an/an/a



Oregon Health and Science University



Assay Description
Equilibrium dialysis was performed using purified recombinant CtBP proteins (10 μM) in binding buffer (25 mM Tris-Cl, 100 mM NaCl, 1 mM EDTA, 5%...


J Biol Chem 288: 27836-48 (2013)

More data for this
Ligand-Target Pair
C-terminal binding protein (CtBP1 R266Q)


(Homo sapiens (Human))
BDBM213227
PNG
(Nicotinamide adenine dinucleotide (NAD))
Show SMILES NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.60E+3n/an/an/an/an/a



Oregon Health and Science University



Assay Description
Equilibrium dialysis was performed using purified recombinant CtBP proteins (10 μM) in binding buffer (25 mM Tris-Cl, 100 mM NaCl, 1 mM EDTA, 5%...


J Biol Chem 288: 27836-48 (2013)

More data for this
Ligand-Target Pair