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Compile Data Set for Download or QSAR

Found 585 hits with Last Name = 'cao' and Initial = 'k'   
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
Beta-lactamase


(Enterobacter cloacae)		BDBM50339869
PNG
(5-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl...)
Show SMILES OB1OCc2ccc(Oc3cnc(cn3)C(O)=O)cc12
Show InChI InChI=1S/C12H9BN2O5/c16-12(17)10-4-15-11(5-14-10)20-8-2-1-7-6-19-13(18)9(7)3-8/h1-5,18H,6H2,(H,16,17)
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 20n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339868
PNG
(4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl...)
Show SMILES OB1OCc2ccc(Oc3ccc(cc3)C(O)=O)cc12
Show InChI InChI=1S/C14H11BO5/c16-14(17)9-1-4-11(5-2-9)20-12-6-3-10-8-19-15(18)13(10)7-12/h1-7,18H,8H2,(H,16,17)
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 20n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339870
PNG
(2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl...)
Show SMILES OB1OCc2ccc(Oc3ncc(cn3)C(O)=O)cc12
Show InChI InChI=1S/C12H9BN2O5/c16-11(17)8-4-14-12(15-5-8)20-9-2-1-7-6-19-13(18)10(7)3-9/h1-5,18H,6H2,(H,16,17)
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 80n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50554899
PNG
(CHEMBL4793963)
Show SMILES OC(=O)c1ccc(CNC(=O)CCNC2=C(C#N)C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc2c34)cc1 |c:14|
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 160n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50554903
PNG
(CHEMBL4741554)
Show SMILES CCCCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23 |c:5|
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 210n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50554899
PNG
(CHEMBL4793963)
Show SMILES OC(=O)c1ccc(CNC(=O)CCNC2=C(C#N)C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc2c34)cc1 |c:14|
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 320n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to MCl1 (unknown origin) measured after 30 mins by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50554903
PNG
(CHEMBL4741554)
Show SMILES CCCCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23 |c:5|
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 350n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to MCl1 (unknown origin) measured after 30 mins by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50505362
PNG
(CHEMBL4470807)
Show SMILES Brc1ccc(Sc2ccc3C(C#N)=C(C#N)C(=O)c4cccc2c34)cc1 |t:12|
Show InChI InChI=1S/C21H9BrN2OS/c22-12-4-6-13(7-5-12)26-19-9-8-14-17(10-23)18(11-24)21(25)16-3-1-2-15(19)20(14)16/h1-9H
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 490n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to MCl1 (unknown origin) measured after 30 mins by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50554903
PNG
(CHEMBL4741554)
Show SMILES CCCCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23 |c:5|
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 550n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to Bcl-xl (unknown origin) measured after 30 mins by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50554900
PNG
(CHEMBL4785269)
Show SMILES Brc1ccc(Sc2ccc3C(NCCC(=O)NCc4ccccc4)=C(C#N)C(=O)c4cccc2c34)cc1 |t:24|
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 560n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to MCl1 (unknown origin) measured after 30 mins by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339846
PNG
(6-phenoxybenzo[c][1,2]oxaborol-1(3H)-ol | CHEMBL17...)
Show SMILES OB1OCc2ccc(Oc3ccccc3)cc12
Show InChI InChI=1S/C13H11BO3/c15-14-13-8-12(7-6-10(13)9-16-14)17-11-4-2-1-3-5-11/h1-8,15H,9H2
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 710n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50505362
PNG
(CHEMBL4470807)
Show SMILES Brc1ccc(Sc2ccc3C(C#N)=C(C#N)C(=O)c4cccc2c34)cc1 |t:12|
Show InChI InChI=1S/C21H9BrN2OS/c22-12-4-6-13(7-5-12)26-19-9-8-14-17(10-23)18(11-24)21(25)16-3-1-2-15(19)20(14)16/h1-9H
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 750n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to Bcl-xl (unknown origin) measured after 30 mins by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50554896
PNG
(CHEMBL4791005)
Show SMILES OC(=O)c1ccc(CNC2=C(C#N)C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc2c34)cc1 |c:9|
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 780n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50554899
PNG
(CHEMBL4793963)
Show SMILES OC(=O)c1ccc(CNC(=O)CCNC2=C(C#N)C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc2c34)cc1 |c:14|
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 810n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to Bcl-xl (unknown origin) measured after 30 mins by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50554901
PNG
(CHEMBL4748002)
Show SMILES OCCOCCNC(=O)CCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23 |c:12|
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 810n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50505362
PNG
(CHEMBL4470807)
Show SMILES Brc1ccc(Sc2ccc3C(C#N)=C(C#N)C(=O)c4cccc2c34)cc1 |t:12|
Show InChI InChI=1S/C21H9BrN2OS/c22-12-4-6-13(7-5-12)26-19-9-8-14-17(10-23)18(11-24)21(25)16-3-1-2-15(19)20(14)16/h1-9H
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 850n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50554898
PNG
(CHEMBL4799995)
Show SMILES OC(=O)c1cccc(CNC(=O)CCNC2=C(C#N)C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc2c34)c1 |c:15|
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 1.02E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50554900
PNG
(CHEMBL4785269)
Show SMILES Brc1ccc(Sc2ccc3C(NCCC(=O)NCc4ccccc4)=C(C#N)C(=O)c4cccc2c34)cc1 |t:24|
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 1.05E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50554900
PNG
(CHEMBL4785269)
Show SMILES Brc1ccc(Sc2ccc3C(NCCC(=O)NCc4ccccc4)=C(C#N)C(=O)c4cccc2c34)cc1 |t:24|
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 1.11E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to Bcl-xl (unknown origin) measured after 30 mins by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50303802
PNG
(CHEMBL4169380)
Show SMILES OC(=O)CCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23 |c:6|
Show InChI InChI=1S/C23H15BrN2O3S/c24-13-4-6-14(7-5-13)30-19-9-8-16-21-15(19)2-1-3-17(21)23(29)18(12-25)22(16)26-11-10-20(27)28/h1-9,26H,10-11H2,(H,27,28)
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 1.27E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50554897
PNG
(CHEMBL4777045)
Show SMILES OC(=O)c1ccccc1CNC(=O)CCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23 |c:17|
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 1.35E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339856
PNG
(6-(3-methoxyphenoxy)benzo[c][1,2]oxaborol-1(3H)-ol...)
Show SMILES COc1cccc(Oc2ccc3COB(O)c3c2)c1
Show InChI InChI=1S/C14H13BO4/c1-17-11-3-2-4-12(7-11)19-13-6-5-10-9-18-15(16)14(10)8-13/h2-8,16H,9H2,1H3
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 1.35E+3n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339862
PNG
(3-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl...)
Show SMILES OB1OCc2ccc(Oc3cccc(c3)C(O)=O)cc12
Show InChI InChI=1S/C14H11BO5/c16-14(17)9-2-1-3-11(6-9)20-12-5-4-10-8-19-15(18)13(10)7-12/h1-7,18H,8H2,(H,16,17)
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 1.44E+3n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339860
PNG
(6-(3-(benzyloxy)phenoxy)benzo[c][1,2]oxaborol-1(3H...)
Show SMILES OB1OCc2ccc(Oc3cccc(OCc4ccccc4)c3)cc12
Show InChI InChI=1S/C20H17BO4/c22-21-20-12-19(10-9-16(20)14-24-21)25-18-8-4-7-17(11-18)23-13-15-5-2-1-3-6-15/h1-12,22H,13-14H2
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 2.27E+3n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339857
PNG
(6-(3-aminophenoxy)benzo[c][1,2]oxaborol-1(3H)-ol |...)
Show SMILES Nc1cccc(Oc2ccc3COB(O)c3c2)c1
Show InChI InChI=1S/C13H12BNO3/c15-10-2-1-3-11(6-10)18-12-5-4-9-8-17-14(16)13(9)7-12/h1-7,16H,8,15H2
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 2.75E+3n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339859
PNG
(6-(3-(aminomethyl)phenoxy)benzo[c][1,2]oxaborol-1(...)
Show SMILES NCc1cccc(Oc2ccc3COB(O)c3c2)c1
Show InChI InChI=1S/C14H14BNO3/c16-8-10-2-1-3-12(6-10)19-13-5-4-11-9-18-15(17)14(11)7-13/h1-7,17H,8-9,16H2
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 3.33E+3n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50554902
PNG
(CHEMBL4764983)
Show SMILES CN(C)c1ccc(CNC(=O)CCNC2=C(C#N)C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc2c34)cc1 |c:14|
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 4.32E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01290
BindingDB Entry DOI: 10.7270/Q26D5XN6
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339855
PNG
(6-(phenylamino)benzo[c][1,2]oxaborol-1(3H)-ol | CH...)
Show SMILES OB1OCc2ccc(Nc3ccccc3)cc12
Show InChI InChI=1S/C13H12BNO2/c16-14-13-8-12(7-6-10(13)9-17-14)15-11-4-2-1-3-5-11/h1-8,15-16H,9H2
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 4.73E+3n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339867
PNG
(CHEMBL1761273 | ethyl 4-(1-hydroxy-1,3-dihydrobenz...)
Show SMILES CCOC(=O)c1ccc(Oc2ccc3COB(O)c3c2)cc1
Show InChI InChI=1S/C16H15BO5/c1-2-20-16(18)11-3-6-13(7-4-11)22-14-8-5-12-10-21-17(19)15(12)9-14/h3-9,19H,2,10H2,1H3
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 5.55E+3n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339863
PNG
(6-(4-methoxyphenoxy)benzo[c][1,2]oxaborol-1(3H)-ol...)
Show SMILES COc1ccc(Oc2ccc3COB(O)c3c2)cc1
Show InChI InChI=1S/C14H13BO4/c1-17-11-4-6-12(7-5-11)19-13-3-2-10-9-18-15(16)14(10)8-13/h2-8,16H,9H2,1H3
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 6.00E+3n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339850
PNG
(6-(hydroxy(phenyl)methyl)benzo[c][1,2]oxaborol-1(3...)
Show SMILES OB1OCc2ccc(cc12)C(O)c1ccccc1
Show InChI InChI=1S/C14H13BO3/c16-14(10-4-2-1-3-5-10)11-6-7-12-9-18-15(17)13(12)8-11/h1-8,14,16-17H,9H2
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 7.28E+3n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339861
PNG
(6-(3-((dimethylamino)methyl)phenoxy)benzo[c][1,2]o...)
Show SMILES CN(C)Cc1cccc(Oc2ccc3COB(O)c3c2)c1
Show InChI InChI=1S/C16H18BNO3/c1-18(2)10-12-4-3-5-14(8-12)21-15-7-6-13-11-20-17(19)16(13)9-15/h3-9,19H,10-11H2,1-2H3
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 7.72E+3n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339858
PNG
(6-(3-(hydroxymethyl)phenoxy)benzo[c][1,2]oxaborol-...)
Show SMILES OCc1cccc(Oc2ccc3COB(O)c3c2)c1
Show InChI InChI=1S/C14H13BO4/c16-8-10-2-1-3-12(6-10)19-13-5-4-11-9-18-15(17)14(11)7-13/h1-7,16-17H,8-9H2
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 8.40E+3n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339864
PNG
(6-(4-aminophenoxy)benzo[c][1,2]oxaborol-1(3H)-ol |...)
Show SMILES Nc1ccc(Oc2ccc3COB(O)c3c2)cc1
Show InChI InChI=1S/C13H12BNO3/c15-10-2-5-11(6-3-10)18-12-4-1-9-8-17-14(16)13(9)7-12/h1-7,16H,8,15H2
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 8.73E+3n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339847
PNG
(6-(phenylthio)benzo[c][1,2]oxaborol-1(3H)-ol | CHE...)
Show SMILES OB1OCc2ccc(Sc3ccccc3)cc12
Show InChI InChI=1S/C13H11BO2S/c15-14-13-8-12(7-6-10(13)9-16-14)17-11-4-2-1-3-5-11/h1-8,15H,9H2
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 9.09E+3n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339865
PNG
(6-(4-(aminomethyl)phenoxy)benzo[c][1,2]oxaborol-1(...)
Show SMILES NCc1ccc(Oc2ccc3COB(O)c3c2)cc1
Show InChI InChI=1S/C14H14BNO3/c16-8-10-1-4-12(5-2-10)19-13-6-3-11-9-18-15(17)14(11)7-13/h1-7,17H,8-9,16H2
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 1.33E+4n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339854
PNG
(6-((phenylaminooxy)carbonyl)benzo[c][1,2]oxaborol-...)
Show SMILES OB1OCc2ccc(cc12)C(=O)ONc1ccccc1
Show InChI InChI=1S/C14H12BNO4/c17-14(20-16-12-4-2-1-3-5-12)10-6-7-11-9-19-15(18)13(11)8-10/h1-8,16,18H,9H2
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 1.60E+4n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339848
PNG
(6-benzylbenzo[c][1,2]oxaborol-1(3H)-ol | CHEMBL176...)
Show SMILES OB1OCc2ccc(Cc3ccccc3)cc12
Show InChI InChI=1S/C14H13BO2/c16-15-14-9-12(6-7-13(14)10-17-15)8-11-4-2-1-3-5-11/h1-7,9,16H,8,10H2
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 1.98E+4n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339849
PNG
((1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)(...)
Show SMILES OB1OCc2ccc(cc12)C(=O)c1ccccc1
Show InChI InChI=1S/C14H11BO3/c16-14(10-4-2-1-3-5-10)11-6-7-12-9-18-15(17)13(12)8-11/h1-8,17H,9H2
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 2.85E+4n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339866
PNG
(6-(4-((dimethylamino)methyl)phenoxy)benzo[c][1,2]o...)
Show SMILES CN(C)Cc1ccc(Oc2ccc3COB(O)c3c2)cc1
Show InChI InChI=1S/C16H18BNO3/c1-18(2)10-12-3-6-14(7-4-12)21-15-8-5-13-11-20-17(19)16(13)9-15/h3-9,19H,10-11H2,1-2H3
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 4.06E+4n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339853
PNG
(CHEMBL1761258 | N-(1-hydroxy-1,3-dihydrobenzo[c][1...)
Show SMILES OB1OCc2ccc(NC(=O)c3ccccc3)cc12
Show InChI InChI=1S/C14H12BNO3/c17-14(10-4-2-1-3-5-10)16-12-7-6-11-9-19-15(18)13(11)8-12/h1-8,18H,9H2,(H,16,17)
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 4.66E+4n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339851
PNG
(6-(phenylsulfinyl)benzo[c][1,2]oxaborol-1(3H)-ol |...)
Show SMILES OB1OCc2ccc(cc12)S(=O)c1ccccc1
Show InChI InChI=1S/C13H11BO3S/c15-14-13-8-12(7-6-10(13)9-17-14)18(16)11-4-2-1-3-5-11/h1-8,15H,9H2
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 5.80E+4n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50339852
PNG
(6-(phenylsulfonyl)benzo[c][1,2]oxaborol-1(3H)-ol |...)
Show SMILES OB1OCc2ccc(cc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C13H11BO4S/c15-14-13-8-12(7-6-10(13)9-18-14)19(16,17)11-4-2-1-3-5-11/h1-8,15H,9H2
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 6.32E+4n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis

Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM31539
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 22)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)cc1
Show InChI InChI=1S/C22H26N8O/c1-28-9-11-30(12-10-28)16-6-4-15(5-7-16)25-22-24-13-14-3-8-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h4-7,13H,3,8-12H2,1-2H3,(H2,23,31)(H,24,25,26)
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n/an/a 1n/an/an/an/an/an/a



Jiangnan University

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins

Eur J Med Chem 157: 935-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.043
BindingDB Entry DOI: 10.7270/Q23T9KXC
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM31532
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 1)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(Nc4ccccc4)nc3-c12
Show InChI InChI=1S/C17H16N6O/c1-23-15-12(14(22-23)16(18)24)8-7-10-9-19-17(21-13(10)15)20-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,18,24)(H,19,20,21)
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n/an/a 2n/an/an/an/an/an/a



Jiangnan University

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins

Eur J Med Chem 157: 935-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.043
BindingDB Entry DOI: 10.7270/Q23T9KXC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D3


(Homo sapiens (Human))		BDBM31539
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 22)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)cc1
Show InChI InChI=1S/C22H26N8O/c1-28-9-11-30(12-10-28)16-6-4-15(5-7-16)25-22-24-13-14-3-8-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h4-7,13H,3,8-12H2,1-2H3,(H2,23,31)(H,24,25,26)
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n/an/a 3n/an/an/an/an/an/a



Jiangnan University

Curated by ChEMBL


Assay Description
Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins

Eur J Med Chem 157: 935-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.043
BindingDB Entry DOI: 10.7270/Q23T9KXC
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM31543
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 26)
Show SMILES Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2(C)C
Show InChI InChI=1S/C19H20N6O/c1-19(2)9-11-10-21-18(22-12-7-5-4-6-8-12)23-14(11)16-13(19)15(17(20)26)24-25(16)3/h4-8,10H,9H2,1-3H3,(H2,20,26)(H,21,22,23)
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n/an/a 4n/an/an/an/an/an/a



Jiangnan University

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins

Eur J Med Chem 157: 935-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.043
BindingDB Entry DOI: 10.7270/Q23T9KXC
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cyclin-dependent kinase 4/G1/S-specific cyclin-D3


(Homo sapiens (Human))		BDBM50470534
PNG
(CHEMBL4288758)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(Nc4ccc(cc4)N4CCNCC4)nc3-c12
Show InChI InChI=1S/C21H24N8O/c1-28-19-16(18(27-28)20(22)30)7-2-13-12-24-21(26-17(13)19)25-14-3-5-15(6-4-14)29-10-8-23-9-11-29/h3-6,12,23H,2,7-11H2,1H3,(H2,22,30)(H,24,25,26)
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n/an/a 8n/an/an/an/an/an/a



Jiangnan University

Curated by ChEMBL


Assay Description
Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins

Eur J Med Chem 157: 935-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.043
BindingDB Entry DOI: 10.7270/Q23T9KXC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D3


(Homo sapiens (Human))		BDBM50110183
PNG
(Abemaciclib | LY-2835219 | US10626107, Example LY2...)
Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1
Show InChI InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
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n/an/a 8n/an/an/an/an/an/a



Jiangnan University

Curated by ChEMBL


Assay Description
Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins

Eur J Med Chem 157: 935-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.043
BindingDB Entry DOI: 10.7270/Q23T9KXC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50470534
PNG
(CHEMBL4288758)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(Nc4ccc(cc4)N4CCNCC4)nc3-c12
Show InChI InChI=1S/C21H24N8O/c1-28-19-16(18(27-28)20(22)30)7-2-13-12-24-21(26-17(13)19)25-14-3-5-15(6-4-14)29-10-8-23-9-11-29/h3-6,12,23H,2,7-11H2,1H3,(H2,22,30)(H,24,25,26)
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n/an/a 8n/an/an/an/an/an/a



Jiangnan University

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins

Eur J Med Chem 157: 935-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.043
BindingDB Entry DOI: 10.7270/Q23T9KXC
More data for this
Ligand-Target Pair
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