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BDBM50442907 Acetyl Isogambogic Acid::CHEMBL3039433

SMILES: [H]C12[#6]-[#6@H]-3-[#6]=[#6]4-[#6](=O)-c5c(-[#8]-[#6](-[#6])=O)c6-[#6]=[#6]C([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8]-c6c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14C([#6]\[#6]=[#6](/[#6])-[#6](-[#8])=O)([#8]C2([#6])[#6])[#6]-3=O

InChI Key: InChIKey=REDMIYQFNIRTDF-AKZXAPPFSA-N

Data: 2 KI  7 IC50

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 9 hits for monomerid = 50442907   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50442907
PNG
(Acetyl Isogambogic Acid | CHEMBL3039433)
Show SMILES CC(=O)Oc1c2C=CC(C)(CCC=C(C)C)Oc2c(CC=C(C)C)c2O[C@@]34C5C[C@@H](C=C3C(=O)c12)C(=O)C4(C\C=C(/C)C(O)=O)OC5(C)C
Show InChI InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38)26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)/b23-14+/t25-,29?,38?,39?,40-/m1/s1
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2.24E+3n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50442907
PNG
(Acetyl Isogambogic Acid | CHEMBL3039433)
Show SMILES CC(=O)Oc1c2C=CC(C)(CCC=C(C)C)Oc2c(CC=C(C)C)c2O[C@@]34C5C[C@@H](C=C3C(=O)c12)C(=O)C4(C\C=C(/C)C(O)=O)OC5(C)C
Show InChI InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38)26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)/b23-14+/t25-,29?,38?,39?,40-/m1/s1
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4.17E+3n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase isozyme L5


(Homo sapiens (Human))
BDBM50442907
PNG
(Acetyl Isogambogic Acid | CHEMBL3039433)
Show SMILES CC(=O)Oc1c2C=CC(C)(CCC=C(C)C)Oc2c(CC=C(C)C)c2O[C@@]34C5C[C@@H](C=C3C(=O)c12)C(=O)C4(C\C=C(/C)C(O)=O)OC5(C)C
Show InChI InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38)26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)/b23-14+/t25-,29?,38?,39?,40-/m1/s1
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n/an/a 3.65E+4n/an/an/an/a7.525



University of Delaware



Assay Description
Ubiquitin-7-amino-4-methylcoumarin (Ub-AMC) was generated as previously described.(7) The enzymatic reaction was conducted in fluorometric assay buff...


ACS Chem Biol 12: 2399-2407 (2017)


Article DOI: 10.1021/acschembio.7b00543
BindingDB Entry DOI: 10.7270/Q21J97WD
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 2


(Homo sapiens (Human))
BDBM50442907
PNG
(Acetyl Isogambogic Acid | CHEMBL3039433)
Show SMILES CC(=O)Oc1c2C=CC(C)(CCC=C(C)C)Oc2c(CC=C(C)C)c2O[C@@]34C5C[C@@H](C=C3C(=O)c12)C(=O)C4(C\C=C(/C)C(O)=O)OC5(C)C
Show InChI InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38)26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)/b23-14+/t25-,29?,38?,39?,40-/m1/s1
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n/an/a 1.82E+4n/an/an/an/a7.525



University of Delaware



Assay Description
Ubiquitin-7-amino-4-methylcoumarin (Ub-AMC) was generated as previously described.(7) The enzymatic reaction was conducted in fluorometric assay buff...


ACS Chem Biol 12: 2399-2407 (2017)


Article DOI: 10.1021/acschembio.7b00543
BindingDB Entry DOI: 10.7270/Q21J97WD
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50442907
PNG
(Acetyl Isogambogic Acid | CHEMBL3039433)
Show SMILES CC(=O)Oc1c2C=CC(C)(CCC=C(C)C)Oc2c(CC=C(C)C)c2O[C@@]34C5C[C@@H](C=C3C(=O)c12)C(=O)C4(C\C=C(/C)C(O)=O)OC5(C)C
Show InChI InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38)26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)/b23-14+/t25-,29?,38?,39?,40-/m1/s1
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n/an/a 5.37E+3n/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50442907
PNG
(Acetyl Isogambogic Acid | CHEMBL3039433)
Show SMILES CC(=O)Oc1c2C=CC(C)(CCC=C(C)C)Oc2c(CC=C(C)C)c2O[C@@]34C5C[C@@H](C=C3C(=O)c12)C(=O)C4(C\C=C(/C)C(O)=O)OC5(C)C
Show InChI InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38)26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)/b23-14+/t25-,29?,38?,39?,40-/m1/s1
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n/an/a 4.07E+3n/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Ubiquitin C-terminal Hydrolase L3 (UCH-L3)


(Homo sapiens (Human))
BDBM50442907
PNG
(Acetyl Isogambogic Acid | CHEMBL3039433)
Show SMILES CC(=O)Oc1c2C=CC(C)(CCC=C(C)C)Oc2c(CC=C(C)C)c2O[C@@]34C5C[C@@H](C=C3C(=O)c12)C(=O)C4(C\C=C(/C)C(O)=O)OC5(C)C
Show InChI InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38)26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)/b23-14+/t25-,29?,38?,39?,40-/m1/s1
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n/an/a 1.54E+4n/an/an/an/a7.525



University of Delaware



Assay Description
Ubiquitin-7-amino-4-methylcoumarin (Ub-AMC) was generated as previously described.(7) The enzymatic reaction was conducted in fluorometric assay buff...


ACS Chem Biol 12: 2399-2407 (2017)


Article DOI: 10.1021/acschembio.7b00543
BindingDB Entry DOI: 10.7270/Q21J97WD
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase isozyme L1


(Homo sapiens (Human))
BDBM50442907
PNG
(Acetyl Isogambogic Acid | CHEMBL3039433)
Show SMILES CC(=O)Oc1c2C=CC(C)(CCC=C(C)C)Oc2c(CC=C(C)C)c2O[C@@]34C5C[C@@H](C=C3C(=O)c12)C(=O)C4(C\C=C(/C)C(O)=O)OC5(C)C
Show InChI InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38)26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)/b23-14+/t25-,29?,38?,39?,40-/m1/s1
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n/an/a 5.40E+3n/an/an/an/a7.525



University of Delaware



Assay Description
Ubiquitin-7-amino-4-methylcoumarin (Ub-AMC) was generated as previously described.(7) The enzymatic reaction was conducted in fluorometric assay buff...


ACS Chem Biol 12: 2399-2407 (2017)


Article DOI: 10.1021/acschembio.7b00543
BindingDB Entry DOI: 10.7270/Q21J97WD
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 15


(Homo sapiens (Human))
BDBM50442907
PNG
(Acetyl Isogambogic Acid | CHEMBL3039433)
Show SMILES CC(=O)Oc1c2C=CC(C)(CCC=C(C)C)Oc2c(CC=C(C)C)c2O[C@@]34C5C[C@@H](C=C3C(=O)c12)C(=O)C4(C\C=C(/C)C(O)=O)OC5(C)C
Show InChI InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38)26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)/b23-14+/t25-,29?,38?,39?,40-/m1/s1
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n/an/a 1.11E+4n/an/an/an/a7.525



University of Delaware



Assay Description
Ubiquitin-7-amino-4-methylcoumarin (Ub-AMC) was generated as previously described.(7) The enzymatic reaction was conducted in fluorometric assay buff...


ACS Chem Biol 12: 2399-2407 (2017)


Article DOI: 10.1021/acschembio.7b00543
BindingDB Entry DOI: 10.7270/Q21J97WD
More data for this
Ligand-Target Pair