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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 644.7
BDBM50010259
Wt: 575.4
BDBM50010260
Wt: 410.5
BDBM50010261
Purchase
Wt: 630.7
BDBM50010262
Wt: 538.6
BDBM50010263
Wt: 496.6
BDBM50010264
Wt: 602.7
BDBM50010265
Wt: 658.8
BDBM50010266
Wt: 531.6
BDBM50010267
Wt: 454.5
BDBM50010268
Wt: 531.6
BDBM50010269
Wt: 617.5
BDBM50010270
Wt: 630.7
BDBM50010271
Wt: 496.5
BDBM50010274
Wt: 602.7
BDBM50010275
Displayed 1 to 15 (of 17 total )  |  Next  |  Last  >>

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

Found 51 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
Adenylate cyclase


(Homo sapiens)
BDBM50010274
PNG
(Acetic acid (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(2-...)
Show SMILES CC(=O)O[C@H]1[C@@H](OC(=O)NCCN)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C25H40N2O8/c1-8-22(5)13-16(30)25(32)23(6)15(29)9-10-21(3,4)18(23)17(34-20(31)27-12-11-26)19(33-14(2)28)24(25,7)35-22/h8,15,17-19,29,32H,1,9-13,26H2,2-7H3,(H,27,31)/t15-,17-,18-,19-,22-,23-,24+,25-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-6-IHPP-forskolin binding to adenylate cyclase 1


J Med Chem 39: 2745-52 (1996)


Article DOI: 10.1021/jm960191+
BindingDB Entry DOI: 10.7270/Q2X34WJG
More data for this
Ligand-Target Pair
Adenylate cyclase


(Homo sapiens)
BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-6-IHPP-forskolin binding to adenylate cyclase 1


J Med Chem 39: 2745-52 (1996)


Article DOI: 10.1021/jm960191+
BindingDB Entry DOI: 10.7270/Q2X34WJG
More data for this
Ligand-Target Pair
Adenylate cyclase


(Homo sapiens)
BDBM50010269
PNG
(CHEMBL327672 | [2-(4-Hydroxy-phenyl)-ethyl]-carbam...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCc1ccc(O)cc1)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C29H41NO8/c1-7-26(4)16-20(33)29(36)27(5)19(32)12-14-25(2,3)22(27)21(34)23(28(29,6)38-26)37-24(35)30-15-13-17-8-10-18(31)11-9-17/h7-11,19,21-23,31-32,34,36H,1,12-16H2,2-6H3,(H,30,35)/t19-,21-,22-,23-,26-,27-,28+,29-/m0/s1
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n/an/a 95n/an/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-6-IHPP-forskolin binding to adenylate cyclase 1


J Med Chem 39: 2745-52 (1996)


Article DOI: 10.1021/jm960191+
BindingDB Entry DOI: 10.7270/Q2X34WJG
More data for this
Ligand-Target Pair
Adenylate cyclase


(Homo sapiens)
BDBM50010268
PNG
((2-Amino-ethyl)-carbamic acid (3R,4aR,5S,6S,6aS,10...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCN)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C23H38N2O7/c1-7-20(4)12-14(27)23(30)21(5)13(26)8-9-19(2,3)16(21)15(28)17(22(23,6)32-20)31-18(29)25-11-10-24/h7,13,15-17,26,28,30H,1,8-12,24H2,2-6H3,(H,25,29)/t13-,15-,16-,17-,20-,21-,22+,23-/m0/s1
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n/an/a 128n/an/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-6-IHPP-forskolin binding to adenylate cyclase 1


J Med Chem 39: 2745-52 (1996)


Article DOI: 10.1021/jm960191+
BindingDB Entry DOI: 10.7270/Q2X34WJG
More data for this
Ligand-Target Pair
Adenylate cyclase


(Homo sapiens)
BDBM50010267
PNG
(CHEMBL92719 | [2-(4-Hydroxy-phenyl)-ethyl]-carbami...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](OC(=O)NCCc1ccc(O)cc1)[C@H](O)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C29H41NO8/c1-7-26(4)16-20(33)29(36)27(5)19(32)12-14-25(2,3)22(27)21(23(34)28(29,6)38-26)37-24(35)30-15-13-17-8-10-18(31)11-9-17/h7-11,19,21-23,31-32,34,36H,1,12-16H2,2-6H3,(H,30,35)/t19-,21-,22-,23-,26-,27-,28+,29-/m0/s1
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n/an/a>150n/an/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-6-IHPP-forskolin binding to adenylate cyclase 1


J Med Chem 39: 2745-52 (1996)


Article DOI: 10.1021/jm960191+
BindingDB Entry DOI: 10.7270/Q2X34WJG
More data for this
Ligand-Target Pair
Adenylate cyclase


(Homo sapiens)
BDBM50010267
PNG
(CHEMBL92719 | [2-(4-Hydroxy-phenyl)-ethyl]-carbami...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](OC(=O)NCCc1ccc(O)cc1)[C@H](O)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C29H41NO8/c1-7-26(4)16-20(33)29(36)27(5)19(32)12-14-25(2,3)22(27)21(23(34)28(29,6)38-26)37-24(35)30-15-13-17-8-10-18(31)11-9-17/h7-11,19,21-23,31-32,34,36H,1,12-16H2,2-6H3,(H,30,35)/t19-,21-,22-,23-,26-,27-,28+,29-/m0/s1
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n/an/a 236n/an/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-6-IHPP-forskolin binding to adenylate cyclase 1


J Med Chem 39: 2745-52 (1996)


Article DOI: 10.1021/jm960191+
BindingDB Entry DOI: 10.7270/Q2X34WJG
More data for this
Ligand-Target Pair
nuclear receptor subfamily 0 group B member 1


(Homo sapiens)
BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/a 1.73E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q23777B0
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Homo sapiens (Human))
BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea...


J Med Chem 28: 381-8 (1985)


Article DOI: 10.1021/jm00381a019
More data for this
Ligand-Target Pair
Steroidogenic Factor 1


(Homo sapiens (human))
BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/a>6.75E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZG6QV9
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/a 8.02E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Daunorubicin efflux in NIH-3T3-G185 cells


Biochem Biophys Res Commun 289: 580-5 (2001)


Article DOI: 10.1006/bbrc.2001.6000
BindingDB Entry DOI: 10.7270/Q21N82C8
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/a 1.88E+5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LDS-751 efflux in NIH-3T3-G185 cells


Biochem Biophys Res Commun 289: 580-5 (2001)


Article DOI: 10.1006/bbrc.2001.6000
BindingDB Entry DOI: 10.7270/Q21N82C8
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010266
PNG
(CHEMBL324659 | {6-[3-(4-Hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCCCCCNC(=O)CCc1ccc(O)cc1)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C36H54N2O9/c1-7-33(4)22-26(41)36(45)34(5)25(40)18-19-32(2,3)29(34)28(43)30(35(36,6)47-33)46-31(44)38-21-11-9-8-10-20-37-27(42)17-14-23-12-15-24(39)16-13-23/h7,12-13,15-16,25,28-30,39-40,43,45H,1,8-11,14,17-22H2,2-6H3,(H,37,42)(H,38,44)/t25-,28-,29-,30-,33-,34-,35+,36-/m0/s1
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n/an/an/a 400n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125I]-7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010265
PNG
(CHEMBL327142 | {2-[3-(4-Hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCNC(=O)CCc1ccc(O)cc1)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C32H46N2O9/c1-7-29(4)18-22(37)32(41)30(5)21(36)14-15-28(2,3)25(30)24(39)26(31(32,6)43-29)42-27(40)34-17-16-33-23(38)13-10-19-8-11-20(35)12-9-19/h7-9,11-12,21,24-26,35-36,39,41H,1,10,13-18H2,2-6H3,(H,33,38)(H,34,40)/t21-,24-,25-,26-,29-,30-,31+,32-/m0/s1
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n/an/an/a 1.10E+3n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125I]-7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010267
PNG
(CHEMBL92719 | [2-(4-Hydroxy-phenyl)-ethyl]-carbami...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](OC(=O)NCCc1ccc(O)cc1)[C@H](O)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C29H41NO8/c1-7-26(4)16-20(33)29(36)27(5)19(32)12-14-25(2,3)22(27)21(23(34)28(29,6)38-26)37-24(35)30-15-13-17-8-10-18(31)11-9-17/h7-11,19,21-23,31-32,34,36H,1,12-16H2,2-6H3,(H,30,35)/t19-,21-,22-,23-,26-,27-,28+,29-/m0/s1
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n/an/an/a>1.00E+5n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125I]-7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010268
PNG
((2-Amino-ethyl)-carbamic acid (3R,4aR,5S,6S,6aS,10...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCN)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C23H38N2O7/c1-7-20(4)12-14(27)23(30)21(5)13(26)8-9-19(2,3)16(21)15(28)17(22(23,6)32-20)31-18(29)25-11-10-24/h7,13,15-17,26,28,30H,1,8-12,24H2,2-6H3,(H,25,29)/t13-,15-,16-,17-,20-,21-,22+,23-/m0/s1
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n/an/an/a 2.80E+4n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125I]-7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase type I


(Bos taurus)
BDBM50010269
PNG
(CHEMBL327672 | [2-(4-Hydroxy-phenyl)-ethyl]-carbam...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCc1ccc(O)cc1)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C29H41NO8/c1-7-26(4)16-20(33)29(36)27(5)19(32)12-14-25(2,3)22(27)21(34)23(28(29,6)38-26)37-24(35)30-15-13-17-8-10-18(31)11-9-17/h7-11,19,21-23,31-32,34,36H,1,12-16H2,2-6H3,(H,30,35)/t19-,21-,22-,23-,26-,27-,28+,29-/m0/s1
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n/an/an/a 61n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Displacement of [125I]-6-IHPP-Fsk from adenylate cyclase of bovine brain membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010264
PNG
((2-Isothiocyanato-ethyl)-carbamic acid 6,10,10b-tr...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCN=C=S)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C24H36N2O7S/c1-7-21(4)12-15(28)24(31)22(5)14(27)8-9-20(2,3)17(22)16(29)18(23(24,6)33-21)32-19(30)26-11-10-25-13-34/h7,14,16-18,27,29,31H,1,8-12H2,2-6H3,(H,26,30)/t14-,16-,17-,18-,21-,22-,23+,24-/m0/s1
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n/an/an/a 500n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Binding activity against Glucose transporter in human erythrocyte membrane using [125I]-7-IHPP-Fsk as the radioligand.


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase type I


(Bos taurus)
BDBM50010270
PNG
(Acetic acid 6-[2-(2-bromo-acetylamino)-ethylcarbam...)
Show SMILES CC(=O)O[C@H]1[C@@H](OC(=O)NCCNC(=O)CBr)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C27H41BrN2O9/c1-8-24(5)13-17(33)27(36)25(6)16(32)9-10-23(3,4)20(25)19(21(37-15(2)31)26(27,7)39-24)38-22(35)30-12-11-29-18(34)14-28/h8,16,19-21,32,36H,1,9-14H2,2-7H3,(H,29,34)(H,30,35)/t16-,19-,20-,21-,24-,25-,26+,27-/m0/s1
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n/an/an/a 10n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Binding activity against Adenylate cyclase in bovine brain membrane using [125I]-6-IHPP-Fsk as the radioligand.


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase type I


(Bos taurus)
BDBM50010271
PNG
(CHEMBL111425 | {4-[3-(4-Hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCCCNC(=O)CCc1ccc(O)cc1)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C34H50N2O9/c1-7-31(4)20-24(39)34(43)32(5)23(38)16-17-30(2,3)27(32)26(41)28(33(34,6)45-31)44-29(42)36-19-9-8-18-35-25(40)15-12-21-10-13-22(37)14-11-21/h7,10-11,13-14,23,26-28,37-38,41,43H,1,8-9,12,15-20H2,2-6H3,(H,35,40)(H,36,42)/t23-,26-,27-,28-,31-,32-,33+,34-/m0/s1
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n/an/an/a 60n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Displacement of [125I]-6-IHPP-Fsk from adenylate cyclase of bovine brain membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010271
PNG
(CHEMBL111425 | {4-[3-(4-Hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCCCNC(=O)CCc1ccc(O)cc1)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C34H50N2O9/c1-7-31(4)20-24(39)34(43)32(5)23(38)16-17-30(2,3)27(32)26(41)28(33(34,6)45-31)44-29(42)36-19-9-8-18-35-25(40)15-12-21-10-13-22(37)14-11-21/h7,10-11,13-14,23,26-28,37-38,41,43H,1,8-9,12,15-20H2,2-6H3,(H,35,40)(H,36,42)/t23-,26-,27-,28-,31-,32-,33+,34-/m0/s1
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n/an/an/a 800n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125I]-7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010274
PNG
(Acetic acid (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(2-...)
Show SMILES CC(=O)O[C@H]1[C@@H](OC(=O)NCCN)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C25H40N2O8/c1-8-22(5)13-16(30)25(32)23(6)15(29)9-10-21(3,4)18(23)17(34-20(31)27-12-11-26)19(33-14(2)28)24(25,7)35-22/h8,15,17-19,29,32H,1,9-13,26H2,2-7H3,(H,27,31)/t15-,17-,18-,19-,22-,23-,24+,25-/m0/s1
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n/an/an/a>1.00E+5n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125I]-7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase type I


(Bos taurus)
BDBM50010266
PNG
(CHEMBL324659 | {6-[3-(4-Hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCCCCCNC(=O)CCc1ccc(O)cc1)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C36H54N2O9/c1-7-33(4)22-26(41)36(45)34(5)25(40)18-19-32(2,3)29(34)28(43)30(35(36,6)47-33)46-31(44)38-21-11-9-8-10-20-37-27(42)17-14-23-12-15-24(39)16-13-23/h7,12-13,15-16,25,28-30,39-40,43,45H,1,8-11,14,17-22H2,2-6H3,(H,37,42)(H,38,44)/t25-,28-,29-,30-,33-,34-,35+,36-/m0/s1
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n/an/an/a 82n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Displacement of [125I]-6-IHPP-Fsk from adenylate cyclase of bovine brain membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010270
PNG
(Acetic acid 6-[2-(2-bromo-acetylamino)-ethylcarbam...)
Show SMILES CC(=O)O[C@H]1[C@@H](OC(=O)NCCNC(=O)CBr)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C27H41BrN2O9/c1-8-24(5)13-17(33)27(36)25(6)16(32)9-10-23(3,4)20(25)19(21(37-15(2)31)26(27,7)39-24)38-22(35)30-12-11-29-18(34)14-28/h8,16,19-21,32,36H,1,9-14H2,2-7H3,(H,29,34)(H,30,35)/t16-,19-,20-,21-,24-,25-,26+,27-/m0/s1
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n/an/an/a 1.70E+4n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Binding activity against Glucose transporter in human erythrocyte membrane using [125I]-7-IHPP-Fsk as the radioligand.


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase type I


(Bos taurus)
BDBM50010274
PNG
(Acetic acid (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(2-...)
Show SMILES CC(=O)O[C@H]1[C@@H](OC(=O)NCCN)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C25H40N2O8/c1-8-22(5)13-16(30)25(32)23(6)15(29)9-10-21(3,4)18(23)17(34-20(31)27-12-11-26)19(33-14(2)28)24(25,7)35-22/h8,15,17-19,29,32H,1,9-13,26H2,2-7H3,(H,27,31)/t15-,17-,18-,19-,22-,23-,24+,25-/m0/s1
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n/an/an/a 34n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Displacement of [125I]-6-IHPP-Fsk from adenylate cyclase of bovine brain membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010260
PNG
(CHEMBL107566 | [2-(2-Bromo-acetylamino)-ethyl]-car...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCNC(=O)CBr)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C25H39BrN2O8/c1-7-22(4)12-15(30)25(34)23(5)14(29)8-9-21(2,3)18(23)17(32)19(24(25,6)36-22)35-20(33)28-11-10-27-16(31)13-26/h7,14,17-19,29,32,34H,1,8-13H2,2-6H3,(H,27,31)(H,28,33)/t14-,17-,18-,19-,22-,23-,24+,25-/m0/s1
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n/an/an/a 1.30E+3n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Binding activity against Glucose transporter in human erythrocyte membrane using [125I]-7-IHPP-Fsk as the radioligand.


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase type I


(Bos taurus)
BDBM50010265
PNG
(CHEMBL327142 | {2-[3-(4-Hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCNC(=O)CCc1ccc(O)cc1)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C32H46N2O9/c1-7-29(4)18-22(37)32(41)30(5)21(36)14-15-28(2,3)25(30)24(39)26(31(32,6)43-29)42-27(40)34-17-16-33-23(38)13-10-19-8-11-20(35)12-9-19/h7-9,11-12,21,24-26,35-36,39,41H,1,10,13-18H2,2-6H3,(H,33,38)(H,34,40)/t21-,24-,25-,26-,29-,30-,31+,32-/m0/s1
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n/an/an/a 13n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Displacement of [125I]-6-IHPP-Fsk from adenylate cyclase of bovine brain membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010275
PNG
(CHEMBL324463 | {2-[3-(4-Hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](OC(=O)NCCNC(=O)CCc1ccc(O)cc1)[C@H](O)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C32H46N2O9/c1-7-29(4)18-22(37)32(41)30(5)21(36)14-15-28(2,3)25(30)24(26(39)31(32,6)43-29)42-27(40)34-17-16-33-23(38)13-10-19-8-11-20(35)12-9-19/h7-9,11-12,21,24-26,35-36,39,41H,1,10,13-18H2,2-6H3,(H,33,38)(H,34,40)/t21-,24-,25-,26-,29-,30-,31+,32-/m0/s1
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n/an/an/a>1.00E+5n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125I]-7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010269
PNG
(CHEMBL327672 | [2-(4-Hydroxy-phenyl)-ethyl]-carbam...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCc1ccc(O)cc1)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C29H41NO8/c1-7-26(4)16-20(33)29(36)27(5)19(32)12-14-25(2,3)22(27)21(34)23(28(29,6)38-26)37-24(35)30-15-13-17-8-10-18(31)11-9-17/h7-11,19,21-23,31-32,34,36H,1,12-16H2,2-6H3,(H,30,35)/t19-,21-,22-,23-,26-,27-,28+,29-/m0/s1
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n/an/an/a 240n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125I]-7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase type I


(Bos taurus)
BDBM50010275
PNG
(CHEMBL324463 | {2-[3-(4-Hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](OC(=O)NCCNC(=O)CCc1ccc(O)cc1)[C@H](O)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C32H46N2O9/c1-7-29(4)18-22(37)32(41)30(5)21(36)14-15-28(2,3)25(30)24(26(39)31(32,6)43-29)42-27(40)34-17-16-33-23(38)13-10-19-8-11-20(35)12-9-19/h7-9,11-12,21,24-26,35-36,39,41H,1,10,13-18H2,2-6H3,(H,33,38)(H,34,40)/t21-,24-,25-,26-,29-,30-,31+,32-/m0/s1
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n/an/an/a 174n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Displacement of [125I]-6-IHPP-Fsk from adenylate cyclase of bovine brain membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase type I


(Bos taurus)
BDBM50010262
PNG
(CHEMBL326703 | {4-[3-(4-Hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](OC(=O)NCCCCNC(=O)CCc1ccc(O)cc1)[C@H](O)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C34H50N2O9/c1-7-31(4)20-24(39)34(43)32(5)23(38)16-17-30(2,3)27(32)26(28(41)33(34,6)45-31)44-29(42)36-19-9-8-18-35-25(40)15-12-21-10-13-22(37)14-11-21/h7,10-11,13-14,23,26-28,37-38,41,43H,1,8-9,12,15-20H2,2-6H3,(H,35,40)(H,36,42)/t23-,26-,27-,28-,31-,32-,33+,34-/m0/s1
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n/an/an/a 80n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Displacement of [125I]-6-IHPP-Fsk from adenylate cyclase of bovine brain membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase type I


(Bos taurus)
BDBM50010268
PNG
((2-Amino-ethyl)-carbamic acid (3R,4aR,5S,6S,6aS,10...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCN)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C23H38N2O7/c1-7-20(4)12-14(27)23(30)21(5)13(26)8-9-19(2,3)16(21)15(28)17(22(23,6)32-20)31-18(29)25-11-10-24/h7,13,15-17,26,28,30H,1,8-12,24H2,2-6H3,(H,25,29)/t13-,15-,16-,17-,20-,21-,22+,23-/m0/s1
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n/an/an/a 98n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Displacement of [125I]-6-IHPP-Fsk from adenylate cyclase of bovine brain membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase type I


(Bos taurus)
BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/an/a 29n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Displacement of [125I]-6-IHPP-Fsk from adenylate cyclase of bovine brain membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase type I


(Bos taurus)
BDBM50010263
PNG
(Acetic acid 10,10b-dihydroxy-6-(2-isothiocyanato-e...)
Show SMILES CC(=O)O[C@H]1[C@@H](OC(=O)NCCN=C=S)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C26H38N2O8S/c1-8-23(5)13-17(31)26(33)24(6)16(30)9-10-22(3,4)19(24)18(35-21(32)28-12-11-27-14-37)20(34-15(2)29)25(26,7)36-23/h8,16,18-20,30,33H,1,9-13H2,2-7H3,(H,28,32)/t16-,18-,19-,20-,23-,24-,25+,26-/m0/s1
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n/an/an/a 130n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Binding activity against Adenylate cyclase in bovine brain membrane using [125I]-6-IHPP-Fsk as the radioligand.


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase type I


(Bos taurus)
BDBM50010259
PNG
(Acetic acid 10,10b-dihydroxy-6-{2-[3-(4-hydroxy-ph...)
Show SMILES CC(=O)O[C@H]1[C@@H](OC(=O)NCCNC(=O)CCc2ccc(O)cc2)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C34H48N2O10/c1-8-31(5)19-24(40)34(43)32(6)23(39)15-16-30(3,4)27(32)26(28(44-20(2)37)33(34,7)46-31)45-29(42)36-18-17-35-25(41)14-11-21-9-12-22(38)13-10-21/h8-10,12-13,23,26-28,38-39,43H,1,11,14-19H2,2-7H3,(H,35,41)(H,36,42)/t23-,26-,27-,28-,31-,32-,33+,34-/m0/s1
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n/an/an/a 9n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Displacement of [125I]-6-IHPP-Fsk from adenylate cyclase of bovine brain membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase type I


(Bos taurus)
BDBM50010264
PNG
((2-Isothiocyanato-ethyl)-carbamic acid 6,10,10b-tr...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCN=C=S)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C24H36N2O7S/c1-7-21(4)12-15(28)24(31)22(5)14(27)8-9-20(2,3)17(22)16(29)18(23(24,6)33-21)32-19(30)26-11-10-25-13-34/h7,14,16-18,27,29,31H,1,8-12H2,2-6H3,(H,26,30)/t14-,16-,17-,18-,21-,22-,23+,24-/m0/s1
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n/an/an/a 110n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Binding activity against Adenylate cyclase in bovine brain membrane using [125I]-6-IHPP-Fsk as the radioligand.


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010262
PNG
(CHEMBL326703 | {4-[3-(4-Hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](OC(=O)NCCCCNC(=O)CCc1ccc(O)cc1)[C@H](O)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C34H50N2O9/c1-7-31(4)20-24(39)34(43)32(5)23(38)16-17-30(2,3)27(32)26(28(41)33(34,6)45-31)44-29(42)36-19-9-8-18-35-25(40)15-12-21-10-13-22(37)14-11-21/h7,10-11,13-14,23,26-28,37-38,41,43H,1,8-9,12,15-20H2,2-6H3,(H,35,40)(H,36,42)/t23-,26-,27-,28-,31-,32-,33+,34-/m0/s1
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n/an/an/a>1.00E+5n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125I]-7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010263
PNG
(Acetic acid 10,10b-dihydroxy-6-(2-isothiocyanato-e...)
Show SMILES CC(=O)O[C@H]1[C@@H](OC(=O)NCCN=C=S)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C26H38N2O8S/c1-8-23(5)13-17(31)26(33)24(6)16(30)9-10-22(3,4)19(24)18(35-21(32)28-12-11-27-14-37)20(34-15(2)29)25(26,7)36-23/h8,16,18-20,30,33H,1,9-13H2,2-7H3,(H,28,32)/t16-,18-,19-,20-,23-,24-,25+,26-/m0/s1
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n/an/an/a 300n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Binding activity against Glucose transporter in human erythrocyte membrane using [125I]-7-IHPP-Fsk as the radioligand.


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase


(Homo sapiens)
BDBM50010269
PNG
(CHEMBL327672 | [2-(4-Hydroxy-phenyl)-ethyl]-carbam...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCc1ccc(O)cc1)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C29H41NO8/c1-7-26(4)16-20(33)29(36)27(5)19(32)12-14-25(2,3)22(27)21(34)23(28(29,6)38-26)37-24(35)30-15-13-17-8-10-18(31)11-9-17/h7-11,19,21-23,31-32,34,36H,1,12-16H2,2-6H3,(H,30,35)/t19-,21-,22-,23-,26-,27-,28+,29-/m0/s1
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n/an/an/an/a 1.40E+3n/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1


J Med Chem 39: 2745-52 (1996)


Article DOI: 10.1021/jm960191+
BindingDB Entry DOI: 10.7270/Q2X34WJG
More data for this
Ligand-Target Pair
Adenylate cyclase


(Homo sapiens)
BDBM50010274
PNG
(Acetic acid (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(2-...)
Show SMILES CC(=O)O[C@H]1[C@@H](OC(=O)NCCN)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C25H40N2O8/c1-8-22(5)13-16(30)25(32)23(6)15(29)9-10-21(3,4)18(23)17(34-20(31)27-12-11-26)19(33-14(2)28)24(25,7)35-22/h8,15,17-19,29,32H,1,9-13,26H2,2-7H3,(H,27,31)/t15-,17-,18-,19-,22-,23-,24+,25-/m0/s1
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n/an/an/an/a 600n/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1


J Med Chem 39: 2745-52 (1996)


Article DOI: 10.1021/jm960191+
BindingDB Entry DOI: 10.7270/Q2X34WJG
More data for this
Ligand-Target Pair
Adenylate cyclase


(Homo sapiens)
BDBM50010267
PNG
(CHEMBL92719 | [2-(4-Hydroxy-phenyl)-ethyl]-carbami...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](OC(=O)NCCc1ccc(O)cc1)[C@H](O)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C29H41NO8/c1-7-26(4)16-20(33)29(36)27(5)19(32)12-14-25(2,3)22(27)21(23(34)28(29,6)38-26)37-24(35)30-15-13-17-8-10-18(31)11-9-17/h7-11,19,21-23,31-32,34,36H,1,12-16H2,2-6H3,(H,30,35)/t19-,21-,22-,23-,26-,27-,28+,29-/m0/s1
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n/an/an/an/a 630n/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1


J Med Chem 39: 2745-52 (1996)


Article DOI: 10.1021/jm960191+
BindingDB Entry DOI: 10.7270/Q2X34WJG
More data for this
Ligand-Target Pair
Adenylate cyclase


(Homo sapiens)
BDBM50010268
PNG
((2-Amino-ethyl)-carbamic acid (3R,4aR,5S,6S,6aS,10...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCN)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C23H38N2O7/c1-7-20(4)12-14(27)23(30)21(5)13(26)8-9-19(2,3)16(21)15(28)17(22(23,6)32-20)31-18(29)25-11-10-24/h7,13,15-17,26,28,30H,1,8-12,24H2,2-6H3,(H,25,29)/t13-,15-,16-,17-,20-,21-,22+,23-/m0/s1
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n/an/an/an/a 700n/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1


J Med Chem 39: 2745-52 (1996)


Article DOI: 10.1021/jm960191+
BindingDB Entry DOI: 10.7270/Q2X34WJG
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/an/a 5.00E+3n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125I]-7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Adenylate cyclase


(Homo sapiens)
BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/an/an/a 500n/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1


J Med Chem 39: 2745-52 (1996)


Article DOI: 10.1021/jm960191+
BindingDB Entry DOI: 10.7270/Q2X34WJG
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/an/an/a 1.41E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/an/an/a 7.90E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/an/an/a 2.70E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/an/an/a 700n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of PXR in human cryopreserved hepatocytes assessed as induction of CYP3A4


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)
BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/an/an/a 7.10E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Adenylate cyclase type I


(Bos taurus)
BDBM50010260
PNG
(CHEMBL107566 | [2-(2-Bromo-acetylamino)-ethyl]-car...)
Show SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCNC(=O)CBr)[C@@]1(C)O[C@](C)(CC(=O)[C@]21O)C=C
Show InChI InChI=1S/C25H39BrN2O8/c1-7-22(4)12-15(30)25(34)23(5)14(29)8-9-21(2,3)18(23)17(32)19(24(25,6)36-22)35-20(33)28-11-10-27-16(31)13-26/h7,14,17-19,29,32,34H,1,8-13H2,2-6H3,(H,27,31)(H,28,33)/t14-,17-,18-,19-,22-,23-,24+,25-/m0/s1
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n/an/an/a 10n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Binding activity against Adenylate cyclase in bovine brain membrane using [125I]-6-IHPP-Fsk as the radioligand.


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50010259
PNG
(Acetic acid 10,10b-dihydroxy-6-{2-[3-(4-hydroxy-ph...)
Show SMILES CC(=O)O[C@H]1[C@@H](OC(=O)NCCNC(=O)CCc2ccc(O)cc2)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
Show InChI InChI=1S/C34H48N2O10/c1-8-31(5)19-24(40)34(43)32(6)23(39)15-16-30(3,4)27(32)26(28(44-20(2)37)33(34,7)46-31)45-29(42)36-18-17-35-25(41)14-11-21-9-12-22(38)13-10-21/h8-10,12-13,23,26-28,38-39,43H,1,11,14-19H2,2-7H3,(H,35,41)(H,36,42)/t23-,26-,27-,28-,31-,32-,33+,34-/m0/s1
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n/an/an/a 2.80E+3n/an/an/an/an/a



Food and Drug Administration

Curated by ChEMBL


Assay Description
Inhibition of [125I]-7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane


J Med Chem 34: 3204-12 (1991)


Article DOI: 10.1021/jm00115a009
BindingDB Entry DOI: 10.7270/Q20C4TRQ
More data for this
Ligand-Target Pair
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