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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 106.1
BDBM50008556
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Wt: 92.1
BDBM50008558
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Wt: 106.1
BDBM50008560
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Wt: 106.1
BDBM50008567
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Wt: 117.1
BDBM50094702
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Wt: 78.1
BDBM50167939
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Wt: 118.1
BDBM50167940
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Wt: 116.1
BDBM50167941
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Wt: 120.1
BDBM50167943
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Wt: 120.1
BDBM50167945
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Wt: 120.1
BDBM50167946
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Wt: 134.1
BDBM50167948
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Wt: 120.1
BDBM50167949
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Wt: 106.1
BDBM50167951
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Wt: 134.2
BDBM50167954
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Displayed 1 to 15 (of 16 total )  |  Next  |  Last  >>

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

Found 45 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
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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1.40n/an/an/an/an/an/an/an/a



University of Li&eagrove;ge

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 293-301 (2005)


Article DOI: 10.1124/jpet.104.079301
BindingDB Entry DOI: 10.7270/Q2NV9GVJ
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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2.10n/an/an/an/an/an/an/an/a



University of Li&eagrove;ge

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 293-301 (2005)


Article DOI: 10.1124/jpet.104.079301
BindingDB Entry DOI: 10.7270/Q2NV9GVJ
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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3.10n/an/an/an/an/an/an/an/a



University of Li&eagrove;ge

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 293-301 (2005)


Article DOI: 10.1124/jpet.104.079301
BindingDB Entry DOI: 10.7270/Q2NV9GVJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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490n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 12: 568-80 (1976)


BindingDB Entry DOI: 10.7270/Q2ZK5F5P
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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2.33E+3n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysi...


Eur J Med Chem 49: 68-73 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.022
BindingDB Entry DOI: 10.7270/Q2N0170S
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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3.63E+3n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 6 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysi...


Eur J Med Chem 49: 68-73 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.022
BindingDB Entry DOI: 10.7270/Q2N0170S
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 12: 568-80 (1976)


BindingDB Entry DOI: 10.7270/Q2ZK5F5P
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 12: 568-80 (1976)


BindingDB Entry DOI: 10.7270/Q2ZK5F5P
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Life Sci 19: 69-76 (1976)


BindingDB Entry DOI: 10.7270/Q23B5XNK
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 12: 568-80 (1976)


BindingDB Entry DOI: 10.7270/Q2ZK5F5P
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 12: 568-80 (1976)


BindingDB Entry DOI: 10.7270/Q2ZK5F5P
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Li&eagrove;ge

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 293-301 (2005)


Article DOI: 10.1124/jpet.104.079301
BindingDB Entry DOI: 10.7270/Q2NV9GVJ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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>1.00E+4n/an/an/an/an/an/an/an/a



Université Catholique de Louvain

Curated by PDSP Ki Database




Life Sci 37: 1971-83 (1985)


BindingDB Entry DOI: 10.7270/Q2HX1B5B
More data for this
Ligand-Target Pair
Carbonic anhydrase 3 (CA III)


(Bos taurus (Cattle))
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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PubMed
1.76E+4n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analys...


Eur J Med Chem 49: 68-73 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.022
BindingDB Entry DOI: 10.7270/Q2N0170S
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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PubMed
2.74E+4n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysi...


Eur J Med Chem 49: 68-73 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.022
BindingDB Entry DOI: 10.7270/Q2N0170S
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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3.25E+4n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysi...


Eur J Med Chem 49: 68-73 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.022
BindingDB Entry DOI: 10.7270/Q2N0170S
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008556
PNG
(1,3-Dimethylbenzol | 1,3-xylene | 3-xylene | CHEMB...)
Show SMILES Cc1cccc(C)c1
Show InChI InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
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n/an/a 2n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase.


J Med Chem 35: 584-9 (1992)


Article DOI: 10.1021/jm00081a022
BindingDB Entry DOI: 10.7270/Q20G3J3J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008558
PNG
(CHEMBL9113 | Toluen | Toluol | phenylmethane | tol...)
Show SMILES Cc1ccccc1
Show InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
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n/an/a 5.20n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase.


J Med Chem 35: 584-9 (1992)


Article DOI: 10.1021/jm00081a022
BindingDB Entry DOI: 10.7270/Q20G3J3J
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (human))
BDBM50008560
PNG
(1,2-Dimethylbenzol | 1,2-dimethylbenzene | 1,2-xyl...)
Show SMILES Cc1ccccc1C
Show InChI InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
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n/an/a 10n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase.


J Med Chem 35: 584-9 (1992)


Article DOI: 10.1021/jm00081a022
BindingDB Entry DOI: 10.7270/Q20G3J3J
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (human))
BDBM50008567
PNG
(1,4-Dimethylbenzol | 1,4-xylene | 4-methyltoluene ...)
Show SMILES Cc1ccc(C)cc1
Show InChI InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
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n/an/a 40n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
IC50 against acetylcholinesterase; value ranges from 1-4900 nM.


J Med Chem 35: 584-9 (1992)


Article DOI: 10.1021/jm00081a022
BindingDB Entry DOI: 10.7270/Q20G3J3J
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (human))
BDBM50008556
PNG
(1,3-Dimethylbenzol | 1,3-xylene | 3-xylene | CHEMB...)
Show SMILES Cc1cccc(C)c1
Show InChI InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
IC50 against acetylcholinesterase; value ranges from 1-4900 nM.


J Med Chem 35: 584-9 (1992)


Article DOI: 10.1021/jm00081a022
BindingDB Entry DOI: 10.7270/Q20G3J3J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008567
PNG
(1,4-Dimethylbenzol | 1,4-xylene | 4-methyltoluene ...)
Show SMILES Cc1ccc(C)cc1
Show InChI InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
IC50 against acetylcholinesterase; value ranges from 1-4900 nM.


J Med Chem 35: 584-9 (1992)


Article DOI: 10.1021/jm00081a022
BindingDB Entry DOI: 10.7270/Q20G3J3J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008560
PNG
(1,2-Dimethylbenzol | 1,2-dimethylbenzene | 1,2-xyl...)
Show SMILES Cc1ccccc1C
Show InChI InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
IC50 against acetylcholinesterase; value ranges from 1-4900 nM.


J Med Chem 35: 584-9 (1992)


Article DOI: 10.1021/jm00081a022
BindingDB Entry DOI: 10.7270/Q20G3J3J
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (human))
BDBM50008558
PNG
(CHEMBL9113 | Toluen | Toluol | phenylmethane | tol...)
Show SMILES Cc1ccccc1
Show InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
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Article
PubMed
n/an/a 4.90E+3n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
IC50 against acetylcholinesterase; value ranges from 1-4900 nM.


J Med Chem 35: 584-9 (1992)


Article DOI: 10.1021/jm00081a022
BindingDB Entry DOI: 10.7270/Q20G3J3J
More data for this
Ligand-Target Pair
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50008560
PNG
(1,2-Dimethylbenzol | 1,2-dimethylbenzene | 1,2-xyl...)
Show SMILES Cc1ccccc1C
Show InChI InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
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n/an/an/a 4.70E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50008567
PNG
(1,4-Dimethylbenzol | 1,4-xylene | 4-methyltoluene ...)
Show SMILES Cc1ccc(C)cc1
Show InChI InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
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n/an/an/a 4.22E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50167951
PNG
(Aethylbenzol | CHEMBL371561 | alpha-methyltoluene ...)
Show SMILES CCc1ccccc1
Show InChI InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
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n/an/an/a 6.80E+4n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50167949
PNG
(1,2-methylethylbenzene | 1-Ethyl-2-methylbenzene |...)
Show SMILES CCc1ccccc1C
Show InChI InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
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n/an/an/a 5.05E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50167948
PNG
(1-benzothiophene | 1-thiaindene | CHEMBL87112 | be...)
Show SMILES c1cc2ccccc2s1
Show InChI InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
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n/an/an/a 7.40E+4n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50167946
PNG
(1-Ethyl-3-methyl-benzene | CHEMBL31274)
Show SMILES CCc1cccc(C)c1
Show InChI InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
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n/an/an/a 1.98E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50167945
PNG
((3S)-3-amino-4-oxo-7-phenylheptanoic acid | CHEMBL...)
Show SMILES CCCc1ccccc1
Show InChI InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
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n/an/an/a 1.80E+4n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50167943
PNG
(1-Ethyl-4-methyl-benzene | CHEMBL195384)
Show SMILES CCc1ccc(C)cc1
Show InChI InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
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PubMed
n/an/an/a 1.20E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50008556
PNG
(1,3-Dimethylbenzol | 1,3-xylene | 3-xylene | CHEMB...)
Show SMILES Cc1cccc(C)c1
Show InChI InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
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PubMed
n/an/an/a 3.64E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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n/an/an/a 2.90E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50167941
PNG
(1H-indene | CHEMBL192812)
Show SMILES C1C=Cc2ccccc12
Show InChI InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
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n/an/an/a 1.93E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysozyme(L99A/M102Q)


(Enterobacteria phage T4)
BDBM50008558
PNG
(CHEMBL9113 | Toluen | Toluol | phenylmethane | tol...)
Show SMILES Cc1ccccc1
Show InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
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PubMed
n/an/an/a 1.56E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A/M102Q


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50167940
PNG
(BENZOFURAN | CHEMBL363614)
Show SMILES c1cc2ccccc2o1
Show InChI InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
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PubMed
n/an/an/a 1.12E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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n/an/an/a 1.75E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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PubMed
n/an/an/a 3.00E+5n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant for Leukocyte function associated antigen 1 (LFA-1)


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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n/an/an/a 3.00E+6n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant against adenosine kinase


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50167954
PNG
(CHEMBL195882 | isobutylbenzene)
Show SMILES CC(C)Cc1ccccc1
Show InChI InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
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n/an/an/a 1.90E+4n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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n/an/an/a 3.00E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


Article DOI: 10.1021/jm000503f
BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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n/an/an/a 3.00E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase


J Med Chem 43: 4781-6 (2000)


Article DOI: 10.1021/jm000373a
BindingDB Entry DOI: 10.7270/Q289154F
More data for this
Ligand-Target Pair
Trp Aprorepressor


(Escherichia coli (strain K12))
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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n/an/an/a 2.51E+4n/an/an/an/an/a



University of Chicago



Assay Description
Binding assay of L-trptophan and analogues to trp aporepressor


J Biol Chem 262: 4922-7 (1987)


BindingDB Entry DOI: 10.7270/Q25T3J3J
More data for this
Ligand-Target Pair
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50008558
PNG
(CHEMBL9113 | Toluen | Toluol | phenylmethane | tol...)
Show SMILES Cc1ccccc1
Show InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
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n/an/an/a 1.02E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
BDBM36284
JPEG
BDBM50094702
JPEG
PC cid
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CHEBI
KEGG
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PC cid
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PDB
-33.2n/an/a5.83725



University of Cambridge





J Phys Chem B 114: 8606-15 (2010)

BDBM36284
JPEG
BDBM50094702
JPEG
PC cid
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CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-30.110.9-415.26725



University of Cambridge





Chemistry 16: 13716-22 (2010)