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Compile Data Set for Download or QSAR

Found 338 hits with Last Name = 'ernst' and Initial = 'b'   
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
Androgen receptor


(Rattus norvegicus (Rat))
BDBM26258
PNG
((1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-9,14,15-trim...)
Show SMILES C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
Show InChI InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
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n/an/a 1.66n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50410541
PNG
(CHEMBL194467)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17+,18-,19-/m0/s1
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n/an/a 2.24n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50410489
PNG
(TRENBOLONE)
Show SMILES C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O
Show InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15?,16?,17-,18-/m0/s1
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n/an/a 2.63n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/a 3.09n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347464
PNG
(CHEMBL1802187)
Show SMILES COC(=O)c1ccc(cc1)-c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(Cl)c1
Show InChI InChI=1S/C20H21ClO8/c1-27-19(26)11-4-2-10(3-5-11)12-6-7-14(13(21)8-12)28-20-18(25)17(24)16(23)15(9-22)29-20/h2-8,15-18,20,22-25H,9H2,1H3/t15-,16-,17+,18+,20+/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347465
PNG
(CHEMBL1802185)
Show SMILES OC[C@H]1O[C@H](Oc2ccc(cc2Cl)-c2ccc(cc2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C19H19ClO8/c20-12-7-11(9-1-3-10(4-2-9)18(25)26)5-6-13(12)27-19-17(24)16(23)15(22)14(8-21)28-19/h1-7,14-17,19,21-24H,8H2,(H,25,26)/p-1/t14-,15-,16+,17+,19+/m1/s1
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n/an/a 6.70n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Myelin-associated glycoprotein


(Homo sapiens (Human))
BDBM50354062
PNG
(CHEMBL1836190)
Show SMILES COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CNC(=O)c2ccc(F)cc2)C([O-])=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O
Show InChI InChI=1S/C50H74FN5O30/c1-17(30(44(73)78-6)53-18(2)59)80-45-33(56-21(5)62)39(83-46-38(71)42(36(69)28(15-58)81-46)86-50(48(76)77)12-25(64)32(55-20(4)61)41(85-50)35(68)27(66)14-57)37(70)29(82-45)16-79-49(47(74)75)11-24(63)31(54-19(3)60)40(84-49)34(67)26(65)13-52-43(72)22-7-9-23(51)10-8-22/h7-10,17,24-42,45-46,57-58,63-71H,11-16H2,1-6H3,(H,52,72)(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H,74,75)(H,76,77)/p-2/t17-,24+,25+,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,45+,46+,49-,50+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MAG -Fc chimera expressed in CHO cells using NeuAc alpha2-3Galbeta1-4GlcNAc-R coupled biotinylated polyacrylamide after 30 mins by ELIS...


Bioorg Med Chem Lett 21: 5045-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.068
BindingDB Entry DOI: 10.7270/Q2WD40ZW
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347449
PNG
(CHEMBL1171278)
Show SMILES COC(=O)c1ccc(cc1)-c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
Show InChI InChI=1S/C20H22O8/c1-26-19(25)13-4-2-11(3-5-13)12-6-8-14(9-7-12)27-20-18(24)17(23)16(22)15(10-21)28-20/h2-9,15-18,20-24H,10H2,1H3
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n/an/a 10.4n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50410518
PNG
(CHEMBL371356)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1
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n/an/a 11.0n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347450
PNG
(CHEMBL1802194)
Show SMILES COC(=O)c1ccc(cc1)-c1ccc(Cl)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
Show InChI InChI=1S/C20H21ClO8/c1-27-19(26)11-4-2-10(3-5-11)12-6-7-13(21)14(8-12)28-20-18(25)17(24)16(23)15(9-22)29-20/h2-8,15-18,20,22-25H,9H2,1H3/t15-,16-,17+,18+,20+/m1/s1
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n/an/a 11.8n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347451
PNG
(CHEMBL1802191)
Show SMILES COC(=O)c1ccc(cc1)-c1c(Cl)cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1Cl
Show InChI InChI=1S/C20H20Cl2O8/c1-28-19(27)10-4-2-9(3-5-10)15-12(21)6-11(7-13(15)22)29-20-18(26)17(25)16(24)14(8-23)30-20/h2-7,14,16-18,20,23-26H,8H2,1H3/t14-,16-,17+,18+,20+/m1/s1
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n/an/a 15.3n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50410531
PNG
(Android | Android 10 | Android 25 | Android 5 | ME...)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
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n/an/a 15.8n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50410492
PNG
(EPITESTOSTERONE)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1
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n/an/a 15.8n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347452
PNG
(CHEMBL1802190)
Show SMILES COC(=O)c1ccc(cc1)-c1cc(Cl)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(Cl)c1
Show InChI InChI=1S/C20H20Cl2O8/c1-28-19(27)10-4-2-9(3-5-10)11-6-12(21)18(13(22)7-11)30-20-17(26)16(25)15(24)14(8-23)29-20/h2-7,14-17,20,23-26H,8H2,1H3/t14-,15-,16+,17+,20-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347453
PNG
(CHEMBL1802186)
Show SMILES OC[C@H]1O[C@H](Oc2ccc(cc2)-c2ccc(cc2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C19H20O8/c20-9-14-15(21)16(22)17(23)19(27-14)26-13-7-5-11(6-8-13)10-1-3-12(4-2-10)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)/p-1/t14-,15-,16+,17+,19+/m1/s1
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n/an/a 17.1n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50410522
PNG
(LEVONORGESTREL)
Show SMILES CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347454
PNG
(CHEMBL1171678)
Show SMILES COC(=O)c1ccc(cc1)-c1cccc(OC2OC(CO)C(O)C(O)C2O)c1
Show InChI InChI=1S/C20H22O8/c1-26-19(25)12-7-5-11(6-8-12)13-3-2-4-14(9-13)27-20-18(24)17(23)16(22)15(10-21)28-20/h2-9,15-18,20-24H,10H2,1H3
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n/an/a 20n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347455
PNG
(CHEMBL1802188)
Show SMILES COC(=O)c1ccc(cc1)-c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1Cl
Show InChI InChI=1S/C20H21ClO8/c1-27-19(26)11-4-2-10(3-5-11)13-7-6-12(8-14(13)21)28-20-18(25)17(24)16(23)15(9-22)29-20/h2-8,15-18,20,22-25H,9H2,1H3/t15-,16-,17+,18+,20+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347456
PNG
(CHEMBL1802192)
Show SMILES OC[C@H]1O[C@H](Oc2cc(Cl)c(c(Cl)c2)-c2ccc(cc2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C19H18Cl2O8/c20-11-5-10(28-19-17(25)16(24)15(23)13(7-22)29-19)6-12(21)14(11)8-1-3-9(4-2-8)18(26)27/h1-6,13,15-17,19,22-25H,7H2,(H,26,27)/p-1/t13-,15-,16+,17+,19+/m1/s1
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n/an/a 23.9n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347457
PNG
(CHEMBL1802189)
Show SMILES OC[C@H]1O[C@H](Oc2ccc(c(Cl)c2)-c2ccc(cc2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C19H19ClO8/c20-13-7-11(27-19-17(24)16(23)15(22)14(8-21)28-19)5-6-12(13)9-1-3-10(4-2-9)18(25)26/h1-7,14-17,19,21-24H,8H2,(H,25,26)/p-1/t14-,15-,16+,17+,19+/m1/s1
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n/an/a 27.6n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347458
PNG
(CHEMBL1802195)
Show SMILES OC[C@H]1O[C@H](Oc2cc(ccc2Cl)-c2ccc(cc2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C19H19ClO8/c20-12-6-5-11(9-1-3-10(4-2-9)18(25)26)7-13(12)27-19-17(24)16(23)15(22)14(8-21)28-19/h1-7,14-17,19,21-24H,8H2,(H,25,26)/p-1/t14-,15-,16+,17+,19+/m1/s1
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n/an/a 29.2n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50067678
PNG
((6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-di...)
Show SMILES C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
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n/an/a 35.5n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347459
PNG
(CHEMBL1802193)
Show SMILES OC[C@H]1O[C@H](Oc2cccc(c2)-c2ccc(cc2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C19H20O8/c20-9-14-15(21)16(22)17(23)19(27-14)26-13-3-1-2-12(8-13)10-4-6-11(7-5-10)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)/p-1/t14-,15-,16+,17+,19+/m1/s1
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n/an/a 38.7n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347460
PNG
(CHEMBL1170455)
Show SMILES CCCCCCCOC1OC(CO)C(O)C(O)C1O
Show InChI InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3
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n/an/a 65.6n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357403
PNG
(CHEMBL1917312)
Show SMILES OC[C@H]1O[C@H](OCc2cn(nn2)-c2ccncc2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C14H18N4O6/c19-6-10-11(20)12(21)13(22)14(24-10)23-7-8-5-18(17-16-8)9-1-3-15-4-2-9/h1-5,10-14,19-22H,6-7H2/t10-,11-,12+,13+,14+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347460
PNG
(CHEMBL1170455)
Show SMILES CCCCCCCOC1OC(CO)C(O)C(O)C1O
Show InChI InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3
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n/an/a 73n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Myelin-associated glycoprotein


(Homo sapiens (Human))
BDBM50354056
PNG
(CHEMBL1836336)
Show SMILES COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CNC(=O)c3ccc(F)cc3)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O
Show InChI InChI=1S/C39H57FN4O22/c1-14(24(35(57)60-5)42-15(2)47)61-36-26(44-17(4)49)31(28(53)22(12-45)62-36)64-37-30(55)33(29(54)23(13-46)63-37)66-39(38(58)59)10-20(50)25(43-16(3)48)32(65-39)27(52)21(51)11-41-34(56)18-6-8-19(40)9-7-18/h6-9,14,20-33,36-37,45-46,50-55H,10-13H2,1-5H3,(H,41,56)(H,42,47)(H,43,48)(H,44,49)(H,58,59)/p-1/t14-,20+,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,36+,37+,39+/m1/s1
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n/an/a 79n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MAG -Fc chimera expressed in CHO cells using NeuAc alpha2-3Galbeta1-4GlcNAc-R coupled biotinylated polyacrylamide after 30 mins by ELIS...


Bioorg Med Chem Lett 21: 5045-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.068
BindingDB Entry DOI: 10.7270/Q2WD40ZW
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50405375
PNG
(CHEMBL194749)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4ccccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-17,19H,6-11H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 89.1n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50410516
PNG
(CHEMBL263818)
Show SMILES O=C1CCC2C1CC(=O)C1C2CCC2CCCCC12
Show InChI InChI=1S/C17H24O2/c18-15-8-7-12-13-6-5-10-3-1-2-4-11(10)17(13)16(19)9-14(12)15/h10-14,17H,1-9H2
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n/an/a 89.1n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357424
PNG
(CHEMBL1917473)
Show SMILES OC[C@H]1O[C@H](OCCc2cn(nn2)-c2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C16H20N4O8/c21-8-12-13(22)14(23)15(24)16(28-12)27-6-5-9-7-19(18-17-9)10-1-3-11(4-2-10)20(25)26/h1-4,7,12-16,21-24H,5-6,8H2/t12-,13-,14+,15+,16+/m1/s1
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n/an/a 112n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50148732
PNG
(17-ethynyl-17beta-hydroxyestr-4-en-3-one | 17alpha...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50410527
PNG
(CHEMBL194858)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2O
Show InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17?,18-,19-/m0/s1
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n/an/a 135n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357407
PNG
(CHEMBL1917308)
Show SMILES OC[C@H]1O[C@H](OCc2cn(nn2)C23CC4CC(CC(C4)C2)C3)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C19H29N3O6/c23-8-14-15(24)16(25)17(26)18(28-14)27-9-13-7-22(21-20-13)19-4-10-1-11(5-19)3-12(2-10)6-19/h7,10-12,14-18,23-26H,1-6,8-9H2/t10?,11?,12?,14-,15-,16+,17+,18+,19?/m1/s1
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n/an/a 135n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357418
PNG
(CHEMBL1917479)
Show SMILES OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)n1cc(nn1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C15H16F3N3O5/c16-15(17,18)8-3-1-7(2-4-8)9-5-21(20-19-9)14-13(25)12(24)11(23)10(6-22)26-14/h1-5,10-14,22-25H,6H2/t10-,11-,12+,13+,14+/m1/s1
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n/an/a 144n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM36025
PNG
(phenyl-beta-d-glucopyranoside)
Show SMILES OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357423
PNG
(CHEMBL1917474)
Show SMILES OC[C@H]1O[C@H](OCCc2cn(nn2)-c2ccncc2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C15H20N4O6/c20-8-11-12(21)13(22)14(23)15(25-11)24-6-3-9-7-19(18-17-9)10-1-4-16-5-2-10/h1-2,4-5,7,11-15,20-23H,3,6,8H2/t11-,12-,13+,14+,15+/m1/s1
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n/an/a 153n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357426
PNG
(CHEMBL1917471)
Show SMILES COc1ccc(cc1)-n1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
Show InChI InChI=1S/C16H21N3O7/c1-24-11-4-2-10(3-5-11)19-6-9(17-18-19)8-25-16-15(23)14(22)13(21)12(7-20)26-16/h2-6,12-16,20-23H,7-8H2,1H3/t12-,13-,14+,15+,16+/m1/s1
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n/an/a 161n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357410
PNG
(CHEMBL1917305)
Show SMILES OC[C@H]1O[C@H](OCc2cn(nn2)-c2cncc(c2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C15H18N4O8/c20-5-10-11(21)12(22)13(23)15(27-10)26-6-8-4-19(18-17-8)9-1-7(14(24)25)2-16-3-9/h1-4,10-13,15,20-23H,5-6H2,(H,24,25)/p-1/t10-,11-,12+,13+,15+/m1/s1
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n/an/a 169n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357400
PNG
(CHEMBL1917484)
Show SMILES OC[C@H]1O[C@H](Cn2cc(nn2)-c2ccc(cc2)C(F)(F)F)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C16H18F3N3O5/c17-16(18,19)9-3-1-8(2-4-9)10-5-22(21-20-10)6-11-13(24)15(26)14(25)12(7-23)27-11/h1-5,11-15,23-26H,6-7H2/t11-,12-,13-,14-,15-/m1/s1
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n/an/a 194n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357422
PNG
(CHEMBL1917475)
Show SMILES OC[C@H]1O[C@H](OCCc2cn(nn2)-c2ccc(F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C16H20FN3O6/c17-9-1-3-11(4-2-9)20-7-10(18-19-20)5-6-25-16-15(24)14(23)13(22)12(8-21)26-16/h1-4,7,12-16,21-24H,5-6,8H2/t12-,13-,14+,15+,16+/m1/s1
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n/an/a 196n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357412
PNG
(CHEMBL1917303)
Show SMILES OC[C@H]1O[C@H](OCc2cn(nn2)-c2ccc(cc2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C16H19N3O8/c20-6-11-12(21)13(22)14(23)16(27-11)26-7-9-5-19(18-17-9)10-3-1-8(2-4-10)15(24)25/h1-5,11-14,16,20-23H,6-7H2,(H,24,25)/p-1/t11-,12-,13+,14+,16+/m1/s1
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n/an/a 207n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347461
PNG
(CHEMBL1802183)
Show SMILES OC[C@H]1O[C@H](OCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11-,12+,13+,14+/m1/s1
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n/an/a 210n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357417
PNG
(CHEMBL1917480)
Show SMILES OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)n1cc(nn1)-c1cccnc1
Show InChI InChI=1S/C13H16N4O5/c18-6-9-10(19)11(20)12(21)13(22-9)17-5-8(15-16-17)7-2-1-3-14-4-7/h1-5,9-13,18-21H,6H2/t9-,10-,11+,12+,13+/m1/s1
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n/an/a 216n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357425
PNG
(CHEMBL1917472)
Show SMILES COc1cccc(Cn2cc(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
Show InChI InChI=1S/C18H25N3O7/c1-26-13-4-2-3-11(7-13)8-21-9-12(19-20-21)5-6-27-18-17(25)16(24)15(23)14(10-22)28-18/h2-4,7,9,14-18,22-25H,5-6,8,10H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 229n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357420
PNG
(CHEMBL1917477)
Show SMILES Cc1ccc(cc1)-c1cn(nn1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C15H19N3O5/c1-8-2-4-9(5-3-8)10-6-18(17-16-10)15-14(22)13(21)12(20)11(7-19)23-15/h2-6,11-15,19-22H,7H2,1H3/t11-,12-,13+,14+,15+/m1/s1
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n/an/a 248n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357421
PNG
(CHEMBL1917476)
Show SMILES OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)n1cc(nn1)-c1ccccc1
Show InChI InChI=1S/C14H17N3O5/c18-7-10-11(19)12(20)13(21)14(22-10)17-6-9(15-16-17)8-4-2-1-3-5-8/h1-6,10-14,18-21H,7H2/t10-,11-,12+,13+,14+/m1/s1
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n/an/a 250n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347462
PNG
(CHEMBL1802184)
Show SMILES OC[C@H]1O[C@H](OCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C15H22O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11-19H,4,7-9H2/t11-,12-,13+,14+,15+/m1/s1
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University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50410514
PNG
(CHEMBL366162)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4(CC(=O)CC[C@]34C)OC(=O)c3ccccc3)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C26H34O4/c1-24-13-12-21-19(20(24)8-9-22(24)28)11-15-26(16-18(27)10-14-25(21,26)2)30-23(29)17-6-4-3-5-7-17/h3-7,19-22,28H,8-16H2,1-2H3/t19-,20-,21-,22-,24-,25+,26?/m0/s1
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n/an/a 257n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357411
PNG
(CHEMBL1917304)
Show SMILES OC[C@H]1O[C@H](OCc2cn(nn2)-c2cccc(c2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C16H19N3O8/c20-6-11-12(21)13(22)14(23)16(27-11)26-7-9-5-19(18-17-9)10-3-1-2-8(4-10)15(24)25/h1-5,11-14,16,20-23H,6-7H2,(H,24,25)/p-1/t11-,12-,13+,14+,16+/m1/s1
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University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Myelin-associated glycoprotein


(Homo sapiens (Human))
BDBM50354061
PNG
(CHEMBL1836340)
Show SMILES COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CNC(=O)c3ccc(F)cc3)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O
Show InChI InChI=1S/C50H74FN5O30/c1-17(30(44(73)78-6)53-18(2)59)80-45-33(56-21(5)62)39(37(70)29(82-45)16-79-49(47(74)75)11-24(63)31(54-19(3)60)41(84-49)35(68)27(66)14-57)83-46-38(71)42(36(69)28(15-58)81-46)86-50(48(76)77)12-25(64)32(55-20(4)61)40(85-50)34(67)26(65)13-52-43(72)22-7-9-23(51)10-8-22/h7-10,17,24-42,45-46,57-58,63-71H,11-16H2,1-6H3,(H,52,72)(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H,74,75)(H,76,77)/p-2/t17-,24+,25+,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,45+,46+,49-,50+/m1/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MAG -Fc chimera expressed in CHO cells using NeuAc alpha2-3Galbeta1-4GlcNAc-R coupled biotinylated polyacrylamide after 30 mins by ELIS...


Bioorg Med Chem Lett 21: 5045-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.068
BindingDB Entry DOI: 10.7270/Q2WD40ZW
More data for this
Ligand-Target Pair
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