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Compile Data Set for Download or QSAR

Found 1121 hits with Last Name = 'park' and Initial = 'ej'   
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
Aromatase


(Homo sapiens (Human))		BDBM13061
PNG
(4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitr...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
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 0.0200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM8611
PNG
(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...)
Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
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 0.0500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366125
PNG
(CHEMBL1957214)
Show SMILES c1sc(nc1-c1cccnc1)-c1ccncc1
Show InChI InChI=1S/C13H9N3S/c1-2-11(8-15-5-1)12-9-17-13(16-12)10-3-6-14-7-4-10/h1-9H
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 0.0600n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM10015
PNG
(2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N
Show InChI InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
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 0.130n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366128
PNG
(CHEMBL1957217)
Show SMILES COc1cc(ccn1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-7-10(4-6-16-13)14-17-12(9-19-14)11-3-2-5-15-8-11/h2-9H,1H3
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 0.650n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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 0.800n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A

J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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 0.810n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2A receptor

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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 0.810n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A

J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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 2.30n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to SERT

J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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 2.30n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of SERT

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366129
PNG
(CHEMBL1957218)
Show SMILES Cc1cnccc1-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H11N3S/c1-10-7-16-6-4-12(10)14-17-13(9-18-14)11-3-2-5-15-8-11/h2-9H,1H3
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 3.20n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50069447
PNG
(1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-e...)
Show SMILES CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1
Show InChI InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3
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 5.80n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A

J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366127
PNG
(CHEMBL1957216)
Show SMILES Clc1cc(ccn1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C13H8ClN3S/c14-12-6-9(3-5-16-12)13-17-11(8-18-13)10-2-1-4-15-7-10/h1-8H
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 8.20n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313284
PNG
((S)-2-((7-fluoro-2,3-dihydro-1H-inden-4-yloxy)meth...)
Show SMILES Fc1ccc(OC[C@@H]2CNCCO2)c2CCCc12 |r|
Show InChI InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
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 21n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of SERT

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313284
PNG
((S)-2-((7-fluoro-2,3-dihydro-1H-inden-4-yloxy)meth...)
Show SMILES Fc1ccc(OC[C@@H]2CNCCO2)c2CCCc12 |r|
Show InChI InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
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 21n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to SERT

J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366134
PNG
(CHEMBL1957223)
Show SMILES COc1ccc(cn1)-c1csc(n1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-5-4-10(8-16-13)12-9-19-14(17-12)11-3-2-6-15-7-11/h2-9H,1H3
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 35n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366120
PNG
(CHEMBL1601919)
Show SMILES c1sc(nc1-c1cccnc1)-c1ccccc1
Show InChI InChI=1S/C14H10N2S/c1-2-5-11(6-3-1)14-16-13(10-17-14)12-7-4-8-15-9-12/h1-10H
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 63n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366132
PNG
(CHEMBL1957221)
Show SMILES COc1ccc(cn1)-c1csc(n1)-c1ccncc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-3-2-11(8-16-13)12-9-19-14(17-12)10-4-6-15-7-5-10/h2-9H,1H3
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 83n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313284
PNG
((S)-2-((7-fluoro-2,3-dihydro-1H-inden-4-yloxy)meth...)
Show SMILES Fc1ccc(OC[C@@H]2CNCCO2)c2CCCc12 |r|
Show InChI InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
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 86n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2A receptor

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313284
PNG
((S)-2-((7-fluoro-2,3-dihydro-1H-inden-4-yloxy)meth...)
Show SMILES Fc1ccc(OC[C@@H]2CNCCO2)c2CCCc12 |r|
Show InChI InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
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 86n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A

J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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 98n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to SERT

J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366133
PNG
(CHEMBL1957222)
Show SMILES CCOc1ccc(cn1)-c1csc(n1)-c1ccncc1
Show InChI InChI=1S/C15H13N3OS/c1-2-19-14-4-3-12(9-17-14)13-10-20-15(18-13)11-5-7-16-8-6-11/h3-10H,2H2,1H3
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 100n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366122
PNG
(CHEMBL1957211)
Show SMILES Clc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H9ClN2S/c15-12-5-3-10(4-6-12)14-17-13(9-18-14)11-2-1-7-16-8-11/h1-9H
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 234n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366130
PNG
(CHEMBL1957219)
Show SMILES Brc1ccc(cn1)-c1csc(n1)-c1ccncc1
Show InChI InChI=1S/C13H8BrN3S/c14-12-2-1-10(7-16-12)11-8-18-13(17-11)9-3-5-15-6-4-9/h1-8H
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 285n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50069447
PNG
(1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-e...)
Show SMILES CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1
Show InChI InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3
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 290n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to SERT

J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366118
PNG
(CHEMBL1957208)
Show SMILES Brc1cccc(c1)-c1nc(ns1)-c1cccnc1
Show InChI InChI=1S/C13H8BrN3S/c14-11-5-1-3-9(7-11)13-16-12(17-18-13)10-4-2-6-15-8-10/h1-8H
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 1.16E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366131
PNG
(CHEMBL1957220)
Show SMILES Brc1ccc(cn1)-c1csc(n1)-c1cccnc1
Show InChI InChI=1S/C13H8BrN3S/c14-12-4-3-9(7-16-12)11-8-18-13(17-11)10-2-1-5-15-6-10/h1-8H
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 1.48E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)		BDBM93073
PNG
(ACS No 172)
Show SMILES [O-]C(=O)c1ccccc1Nc1ccccc1C([O-])=O
Show InChI InChI=1S/C14H11NO4/c16-13(17)9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)/p-2
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 1.50E+3n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...

Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366123
PNG
(CHEMBL1957212)
Show SMILES Brc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H9BrN2S/c15-12-5-3-10(4-6-12)14-17-13(9-18-14)11-2-1-7-16-8-11/h1-9H
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 1.72E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366126
PNG
(CHEMBL1957215)
Show SMILES Oc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H10N2OS/c17-12-5-3-10(4-6-12)14-16-13(9-18-14)11-2-1-7-15-8-11/h1-9,17H
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 2.55E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive


(Escherichia coli (strain K12))		BDBM50350727
PNG
(CHEMBL1818159)
Show SMILES OC(=O)C(CCCCCBr)=CP(O)(O)=O |w:10.10|
Show InChI InChI=1S/C8H14BrO5P/c9-5-3-1-2-4-7(8(10)11)6-15(12,13)14/h6H,1-5H2,(H,10,11)(H2,12,13,14)
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 3.60E+3n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Escherichia coli DAH7P synthase using PEP as substrate by Michaelis-Menten equation analysis using UV-visible s...

Bioorg Med Chem Lett 21: 5092-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.071
BindingDB Entry DOI: 10.7270/Q2KW5GDX
More data for this
Ligand-Target Pair
Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive


(Escherichia coli (strain K12))		BDBM50350723
PNG
(CHEMBL1255768 | CHEMBL1818156)
Show SMILES CC(=CP(O)(O)=O)C(O)=O |w:2.2|
Show InChI InChI=1S/C4H7O5P/c1-3(4(5)6)2-10(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)
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 4.70E+3n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DAH7P synthase

Bioorg Med Chem Lett 21: 5092-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.071
BindingDB Entry DOI: 10.7270/Q2KW5GDX
More data for this
Ligand-Target Pair
Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive


(Escherichia coli (strain K12))		BDBM50350725
PNG
(CHEMBL1818157 | CHEMBL1818158)
Show SMILES OC(=O)C(CP(O)(O)=O)=CCCCCOP(O)(O)=O |w:9.9|
Show InChI InChI=1S/C8H16O9P2/c9-8(10)7(6-18(11,12)13)4-2-1-3-5-17-19(14,15)16/h4H,1-3,5-6H2,(H,9,10)(H2,11,12,13)(H2,14,15,16)
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 5.30E+3n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Escherichia coli DAH7P synthase using PEP as substrate by Michaelis-Menten equation analysis using UV-visible s...

Bioorg Med Chem Lett 21: 5092-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.071
BindingDB Entry DOI: 10.7270/Q2KW5GDX
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366119
PNG
(CHEMBL1957209)
Show SMILES COc1cccc(c1)-c1nc(ns1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-12-6-2-4-10(8-12)14-16-13(17-19-14)11-5-3-7-15-9-11/h2-9H,1H3
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 5.32E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)		BDBM93074
PNG
(ACS No 142)
Show SMILES Cc1cc(C)c(N)c(c1)C([O-])=O
Show InChI InChI=1S/C9H11NO2/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)/p-1
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 6.30E+3n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...

Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
2-dehydro-3-deoxyphosphooctonate aldolase


(Neisseria meningitidis serogroup B (strain MC58))		BDBM50362546
PNG
(CHEMBL1938424)
Show SMILES OC(=O)C(CCCCCCOP(O)(O)=O)OP(O)(O)=O
Show InChI InChI=1S/C8H18O10P2/c9-8(10)7(18-20(14,15)16)5-3-1-2-4-6-17-19(11,12)13/h7H,1-6H2,(H,9,10)(H2,11,12,13)(H2,14,15,16)
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 7.90E+3n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of Neisseria meningitidis serotype B strain MC58 ATCC BAA355 KDO8P synthase expressed in Escherichia coli BL21 (DE3) cells usi...

Bioorg Med Chem Lett 22: 907-11 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.025
BindingDB Entry DOI: 10.7270/Q2N87B76
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366121
PNG
(CHEMBL1957210)
Show SMILES Fc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H9FN2S/c15-12-5-3-10(4-6-12)14-17-13(9-18-14)11-2-1-7-16-8-11/h1-9H
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 1.26E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50366124
PNG
(CHEMBL1957213)
Show SMILES COc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C15H12N2OS/c1-18-13-6-4-11(5-7-13)15-17-14(10-19-15)12-3-2-8-16-9-12/h2-10H,1H3
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 1.50E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)		BDBM93075
PNG
(ACS No 145)
Show SMILES COc1cc(N)c(cc1OC)C([O-])=O
Show InChI InChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)/p-1
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 1.50E+4n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...

Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)		BDBM93076
PNG
(ACS No 174)
Show SMILES [O-]C(=O)c1ccccc1Cc1ccccc1
Show InChI InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)/p-1
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 1.80E+4n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...

Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)		BDBM93077
PNG
(ACS No 179)
Show SMILES COc1cccc2c1cc([N+]([O-])=O)c1c(cc3OCOc3c21)C([O-])=O
Show InChI InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)/p-1
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 1.90E+4n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...

Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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 4.17E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...

Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)		BDBM93078
PNG
(ACS No 126)
Show SMILES COc1ccc(cc1N)C([O-])=O
Show InChI InChI=1S/C8H9NO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H,10,11)/p-1
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 6.00E+4n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...

Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)		BDBM93079
PNG
(ACS No 165)
Show SMILES NC(CCCNc1ccc(cc1N(=O)=O)[N+]([O-])=O)CC([O-])=O
Show InChI InChI=1S/C12H16N4O6/c13-8(6-12(17)18)2-1-5-14-10-4-3-9(15(19)20)7-11(10)16(21)22/h3-4,7-8,14H,1-2,5-6,13H2,(H,17,18)/p-1
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 7.90E+4n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...

Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)		BDBM85513
PNG
(ACS No 10 | CAS_54-21-7 | NSC_5900 | Sodium salicy...)
Show SMILES Oc1ccccc1C([O-])=O
Show InChI InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1
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 1.19E+5n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...

Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive


(Escherichia coli (strain K12))		BDBM50350725
PNG
(CHEMBL1818157 | CHEMBL1818158)
Show SMILES OC(=O)C(CP(O)(O)=O)=CCCCCOP(O)(O)=O |w:9.9|
Show InChI InChI=1S/C8H16O9P2/c9-8(10)7(6-18(11,12)13)4-2-1-3-5-17-19(14,15)16/h4H,1-3,5-6H2,(H,9,10)(H2,11,12,13)(H2,14,15,16)
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 1.54E+5n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Escherichia coli DAH7P synthase using PEP as substrate by Michaelis-Menten equation analysis using UV-visible s...

Bioorg Med Chem Lett 21: 5092-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.071
BindingDB Entry DOI: 10.7270/Q2KW5GDX
More data for this
Ligand-Target Pair
2-dehydro-3-deoxyphosphooctonate aldolase


(Neisseria meningitidis serogroup B (strain MC58))		BDBM50281349
PNG
(CHEMBL95764 | N-(phosphonomethyl)glycine | glyphos...)
Show SMILES OC(=O)CNCP(O)(O)=O
Show InChI InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
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 2.60E+5n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of Neisseria meningitidis serotype B strain MC58 ATCC BAA355 KDO8P synthase expressed in Escherichia coli BL21 (DE3) cells usi...

Bioorg Med Chem Lett 22: 907-11 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.025
BindingDB Entry DOI: 10.7270/Q2N87B76
More data for this
Ligand-Target Pair
Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive


(Escherichia coli (strain K12))		BDBM50350723
PNG
(CHEMBL1255768 | CHEMBL1818156)
Show SMILES CC(=CP(O)(O)=O)C(O)=O |w:2.2|
Show InChI InChI=1S/C4H7O5P/c1-3(4(5)6)2-10(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)
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 2.70E+5n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DAH7P synthase

Bioorg Med Chem Lett 21: 5092-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.071
BindingDB Entry DOI: 10.7270/Q2KW5GDX
More data for this
Ligand-Target Pair
2-dehydro-3-deoxyphosphooctonate aldolase


(Neisseria meningitidis serogroup B (strain MC58))		BDBM50362548
PNG
(CHEMBL1941140)
Show SMILES OC(CCCCCCOP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C8H17O7P/c9-7(8(10)11)5-3-1-2-4-6-15-16(12,13)14/h7,9H,1-6H2,(H,10,11)(H2,12,13,14)
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 2.70E+5n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of Neisseria meningitidis serotype B strain MC58 ATCC BAA355 KDO8P synthase expressed in Escherichia coli BL21 (DE3) cells usi...

Bioorg Med Chem Lett 22: 907-11 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.025
BindingDB Entry DOI: 10.7270/Q2N87B76
More data for this
Ligand-Target Pair
2-dehydro-3-deoxyphosphooctonate aldolase


(Neisseria meningitidis serogroup B (strain MC58))		BDBM50362544
PNG
(CHEMBL1941138)
Show SMILES C[C@@H](OP(O)(O)=O)C(O)=O |r|
Show InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1
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 8.70E+5n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of Neisseria meningitidis serotype B strain MC58 ATCC BAA355 KDO8P synthase expressed in Escherichia coli BL21 (DE3) cells usi...

Bioorg Med Chem Lett 22: 907-11 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.025
BindingDB Entry DOI: 10.7270/Q2N87B76
More data for this
Ligand-Target Pair
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