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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 304.8
BDBM50092945
Wt: 304.6
BDBM50092913
Wt: 258.0
BDBM50125199
Purchase
Wt: 272.0
BDBM50125204
Wt: 272.0
BDBM50125205
Purchase
Wt: 298.1
BDBM50125211
Purchase
Wt: 288.0
BDBM50125212
Wt: 288.0
BDBM50125214
Wt: 304.1
BDBM50125220
Wt: 300.1
BDBM50125229
Purchase
Wt: 288.6
BDBM50144081
Wt: 295.2
BDBM50144024
Wt: 272.2
BDBM50144059
Wt: 287.3
BDBM50144076
Wt: 302.1
BDBM50366858
Displayed 1 to 15 (of 268 total )  |  Next  |  Last  >>

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

Found 16 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
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50144081
PNG
((S)-2-(2-Chloro-6-fluoro-benzoylamino)-succinamic ...)
Show SMILES NC(=O)C[C@H](NC(=O)c1c(F)cccc1Cl)C(O)=O
Show InChI InChI=1S/C11H10ClFN2O4/c12-5-2-1-3-6(13)9(5)10(17)15-7(11(18)19)4-8(14)16/h1-3,7H,4H2,(H2,14,16)(H,15,17)(H,18,19)/t7-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against association of LFA-1 with intercellular adhesion molecule 1


Bioorg Med Chem Lett 14: 2055-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.046
BindingDB Entry DOI: 10.7270/Q2T1532F
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50144024
PNG
((S)-2-(2,6-Difluoro-benzoylamino)-3-(3H-imidazol-4...)
Show SMILES OC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1c(F)cccc1F
Show InChI InChI=1S/C13H11F2N3O3/c14-8-2-1-3-9(15)11(8)12(19)18-10(13(20)21)4-7-5-16-6-17-7/h1-3,5-6,10H,4H2,(H,16,17)(H,18,19)(H,20,21)/t10-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against association of LFA-1 with intercellular adhesion molecule 1


Bioorg Med Chem Lett 14: 2055-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.046
BindingDB Entry DOI: 10.7270/Q2T1532F
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50144059
PNG
((S)-2-(2,6-Difluoro-benzoylamino)-succinamic acid ...)
Show SMILES NC(=O)C[C@H](NC(=O)c1c(F)cccc1F)C(O)=O
Show InChI InChI=1S/C11H10F2N2O4/c12-5-2-1-3-6(13)9(5)10(17)15-7(11(18)19)4-8(14)16/h1-3,7H,4H2,(H2,14,16)(H,15,17)(H,18,19)/t7-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against association of LFA-1 with intercellular adhesion molecule 1


Bioorg Med Chem Lett 14: 2055-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.046
BindingDB Entry DOI: 10.7270/Q2T1532F
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50092913
PNG
(3-Chloro-4-(2,4-dichloro-phenylsulfanyl)-phenylami...)
Show SMILES Nc1ccc(Sc2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C12H8Cl3NS/c13-7-1-3-11(9(14)5-7)17-12-4-2-8(16)6-10(12)15/h1-6H,16H2
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n/an/a 1.70E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition against binding of LFA-1 to ICAM-1


J Med Chem 43: 4025-40 (2000)


Article DOI: 10.1021/jm0002782
BindingDB Entry DOI: 10.7270/Q22Z14S7
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50144076
PNG
((S)-2-(2,6-Dimethyl-benzoylamino)-3-(3H-imidazol-4...)
Show SMILES Cc1cccc(C)c1C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Show InChI InChI=1S/C15H17N3O3/c1-9-4-3-5-10(2)13(9)14(19)18-12(15(20)21)6-11-7-16-8-17-11/h3-5,7-8,12H,6H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t12-/m0/s1
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n/an/a 1.77E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against association of LFA-1 with intercellular adhesion molecule 1


Bioorg Med Chem Lett 14: 2055-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.046
BindingDB Entry DOI: 10.7270/Q2T1532F
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50366858
PNG
(CHEMBL1793834)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccccc1Br)C(O)=O
Show InChI InChI=1S/C11H12BrNO4/c1-6(14)9(11(16)17)13-10(15)7-4-2-3-5-8(7)12/h2-6,9,14H,1H3,(H,13,15)(H,16,17)/t6-,9+/m1/s1
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n/an/a 3.84E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)


Bioorg Med Chem Lett 13: 1015-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00084-2
BindingDB Entry DOI: 10.7270/Q2K35V6V
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50125220
PNG
((R)-2-(2-Bromo-benzoylamino)-3-mercapto-propionic ...)
Show SMILES OC(=O)[C@H](CS)NC(=O)c1ccccc1Br
Show InChI InChI=1S/C10H10BrNO3S/c11-7-4-2-1-3-6(7)9(13)12-8(5-16)10(14)15/h1-4,8,16H,5H2,(H,12,13)(H,14,15)/t8-/m0/s1
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n/an/a 4.26E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)


Bioorg Med Chem Lett 13: 1015-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00084-2
BindingDB Entry DOI: 10.7270/Q2K35V6V
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50125212
PNG
((S)-2-(2-Bromo-benzoylamino)-3-hydroxy-propionic a...)
Show SMILES OC[C@H](NC(=O)c1ccccc1Br)C(O)=O
Show InChI InChI=1S/C10H10BrNO4/c11-7-4-2-1-3-6(7)9(14)12-8(5-13)10(15)16/h1-4,8,13H,5H2,(H,12,14)(H,15,16)/t8-/m0/s1
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n/an/a 6.15E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings


Bioorg Med Chem Lett 13: 1015-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00084-2
BindingDB Entry DOI: 10.7270/Q2K35V6V
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50125204
PNG
((S)-2-(2-Bromo-benzoylamino)-propionic acid | CHEM...)
Show SMILES C[C@H](NC(=O)c1ccccc1Br)C(O)=O
Show InChI InChI=1S/C10H10BrNO3/c1-6(10(14)15)12-9(13)7-4-2-3-5-8(7)11/h2-6H,1H3,(H,12,13)(H,14,15)/t6-/m0/s1
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n/an/a 6.64E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)


Bioorg Med Chem Lett 13: 1015-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00084-2
BindingDB Entry DOI: 10.7270/Q2K35V6V
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50125229
PNG
((S)-2-(2-Bromo-benzoylamino)-3-methyl-butyric acid...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccc1Br)C(O)=O
Show InChI InChI=1S/C12H14BrNO3/c1-7(2)10(12(16)17)14-11(15)8-5-3-4-6-9(8)13/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
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n/an/a 1.13E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)


Bioorg Med Chem Lett 13: 1015-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00084-2
BindingDB Entry DOI: 10.7270/Q2K35V6V
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50092945
PNG
(CHEMBL27194 | [2-(2-Chloro-phenothiazin-10-yl)-eth...)
Show SMILES CN(C)CCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C16H17ClN2S/c1-18(2)9-10-19-13-5-3-4-6-15(13)20-16-8-7-12(17)11-14(16)19/h3-8,11H,9-10H2,1-2H3
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n/an/a 2.80E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition against binding of LFA-1 to ICAM-1


J Med Chem 43: 4025-40 (2000)


Article DOI: 10.1021/jm0002782
BindingDB Entry DOI: 10.7270/Q22Z14S7
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50125205
PNG
((R)-2-(2-Bromo-benzoylamino)-propionic acid | CHEM...)
Show SMILES C[C@@H](NC(=O)c1ccccc1Br)C(O)=O
Show InChI InChI=1S/C10H10BrNO3/c1-6(10(14)15)12-9(13)7-4-2-3-5-8(7)11/h2-6H,1H3,(H,12,13)(H,14,15)/t6-/m1/s1
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n/an/a 5.75E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)


Bioorg Med Chem Lett 13: 1015-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00084-2
BindingDB Entry DOI: 10.7270/Q2K35V6V
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50125214
PNG
((R)-2-(2-Bromo-benzoylamino)-3-hydroxy-propionic a...)
Show SMILES OC[C@@H](NC(=O)c1ccccc1Br)C(O)=O
Show InChI InChI=1S/C10H10BrNO4/c11-7-4-2-1-3-6(7)9(14)12-8(5-13)10(15)16/h1-4,8,13H,5H2,(H,12,14)(H,15,16)/t8-/m1/s1
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n/an/a 7.26E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings


Bioorg Med Chem Lett 13: 1015-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00084-2
BindingDB Entry DOI: 10.7270/Q2K35V6V
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50092945
PNG
(CHEMBL27194 | [2-(2-Chloro-phenothiazin-10-yl)-eth...)
Show SMILES CN(C)CCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C16H17ClN2S/c1-18(2)9-10-19-13-5-3-4-6-15(13)20-16-8-7-12(17)11-14(16)19/h3-8,11H,9-10H2,1-2H3
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MMDB

KEGG

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B.MOAD
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n/an/a 1.50E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Trypanosoma cruzi (Trypanosoma cruzi) Trypanothione reductase


J Med Chem 41: 148-56 (1998)


Article DOI: 10.1021/jm960814j
BindingDB Entry DOI: 10.7270/Q2ZP457X
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50125199
PNG
((2-Bromo-benzoylamino)-acetic acid | CHEMBL7664)
Show SMILES OC(=O)CNC(=O)c1ccccc1Br
Show InChI InChI=1S/C9H8BrNO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
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n/an/a 3.14E+5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)


Bioorg Med Chem Lett 13: 1015-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00084-2
BindingDB Entry DOI: 10.7270/Q2K35V6V
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50125211
PNG
((S)-1-(2-Bromo-benzoyl)-pyrrolidine-2-carboxylic a...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Br
Show InChI InChI=1S/C12H12BrNO3/c13-9-5-2-1-4-8(9)11(15)14-7-3-6-10(14)12(16)17/h1-2,4-5,10H,3,6-7H2,(H,16,17)/t10-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)


Bioorg Med Chem Lett 13: 1015-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00084-2
BindingDB Entry DOI: 10.7270/Q2K35V6V
More data for this
Ligand-Target Pair