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Compile Data Set for Download or QSAR

Found 1931 hits with Last Name = 'mckinney' and Initial = 'd'   
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
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572983
PNG
(CHEMBL4848846)
Show SMILES C[C@@H](C(=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1)n1ncc(Cl)c(Cl)c1=O |r|
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antibodypedia
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Article
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 2.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572968
PNG
(CHEMBL4862851)
Show SMILES Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
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 8.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572964
PNG
(CHEMBL4867592)
Show SMILES Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCCC1
PDB

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 1.90E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572989
PNG
(CHEMBL4846332)
Show SMILES Cc1ccc(NC(=O)Cn2ncc(Cl)cc2=O)cc1S(=O)(=O)NCCc1ccccn1
PDB

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 3.60E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572991
PNG
(CHEMBL4858967)
Show SMILES C[C@H](C(=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1)n1ncc(Cl)cc1=O |r|
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 4.20E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572990
PNG
(CHEMBL4859105)
Show SMILES C[C@@H](C(=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1)n1ncc(Cl)cc1=O |r|
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UniChem
Article
PubMed
 4.90E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572988
PNG
(CHEMBL4855695)
Show SMILES Cc1ccc(NC(=O)Cn2ncc(F)cc2=O)cc1S(=O)(=O)NCCc1ccccn1
PDB

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antibodypedia
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Article
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 5.80E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572984
PNG
(CHEMBL4874198)
Show SMILES C[C@H](C(=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1)n1ncc(Cl)c(Cl)c1=O |r|
PDB

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antibodypedia
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UniChem
Article
PubMed
 7.80E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571467
PNG
((+)-4-chloro-15-(2-hydroxyethyl)-2,3-dimethyl-7-{3...)
Show SMILES Cc1c-2c(nn1C)C(CCO)OCCCCn1c(C(O)=O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c13
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n/an/a 0.260n/an/an/an/an/an/a


TBA

Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-329]/Phorbol-Phorbol-12-myristate-13-acetate-induced protein 1 [26-43]


(Homo sapiens (Human))		BDBM562371
PNG
((rac)-2,3,14-trimethyl-15-[2-(rac)-(morpholin-4-yl...)
Show SMILES CN1C(CCN2CCOCC2)c2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCCS1(=O)=O)c23
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n/an/a 0.310n/an/an/an/an/an/a


TBA

Assay Description
MCL-1/Noxa BH3 Peptide (MCL-1 Assay): From there, 50 nl were transferred in a dark test plate (Greiner Bio-One, Frickenhausen, Germany). The assay wa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2930XCJ
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571478
PNG
((+)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-y...)
Show SMILES CCc1c-2c(nn1C)C(CCOC)OCCCCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13
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n/an/a 0.330n/an/an/an/an/an/a


TBA

Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-329]/Phorbol-Phorbol-12-myristate-13-acetate-induced protein 1 [26-43]


(Homo sapiens (Human))		BDBM562401
PNG
(4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)ox...)
Show SMILES CCc1c-2c(nn1C)C(CCN1CCOCC1)N(C)S(=O)CCCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13
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n/an/a 0.340n/an/an/an/an/an/a


TBA

Assay Description
MCL-1/Noxa BH3 Peptide (MCL-1 Assay): From there, 50 nl were transferred in a dark test plate (Greiner Bio-One, Frickenhausen, Germany). The assay wa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2930XCJ
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-329]/Phorbol-Phorbol-12-myristate-13-acetate-induced protein 1 [26-43]


(Homo sapiens (Human))		BDBM562369
PNG
((−)-4-chloro-14-cyclopropyl-7-{3-[(6-fluoro-...)
Show SMILES Cc1c-2c(CN(C3CC3)S(=O)(=O)CCCn3c(C(O)=O)c(CCCOc4cccc5cc(F)ccc45)c4ccc(Cl)c-2c34)nn1C
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n/an/a 0.340n/an/an/an/an/an/a


TBA

Assay Description
MCL-1/Noxa BH3 Peptide (MCL-1 Assay): From there, 50 nl were transferred in a dark test plate (Greiner Bio-One, Frickenhausen, Germany). The assay wa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2930XCJ
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571483
PNG
((+)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-y...)
Show SMILES CCc1c-2c(nn1C)[C@@H](CCN1CCOCC1)OCCCCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13 |r|
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n/an/a 0.370n/an/an/an/an/an/a


TBA

Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571511
PNG
((+)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-y...)
Show SMILES CCc1c-2c(nn1C)C(CCC(C)(C)O)OCCCCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13
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n/an/a 0.370n/an/an/an/an/an/a


TBA

Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571480
PNG
((rac)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1...)
Show SMILES CCc1c-2c(nn1C)C(CCO)OCCCCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13
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n/an/a 0.390n/an/an/an/an/an/a


TBA

Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-329]/Phorbol-Phorbol-12-myristate-13-acetate-induced protein 1 [26-43]


(Homo sapiens (Human))		BDBM562377
PNG
((rac)-4-chloro-7-{3-[(6-fluoro-1-naphthyl)oxy]prop...)
Show SMILES CN1C(CCN2CCOCC2)c2nn(C)c(C)c2-c2c(Cl)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(O)=O)n(CCCS1(=O)=O)c23
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
MCL-1/Noxa BH3 Peptide (MCL-1 Assay): From there, 50 nl were transferred in a dark test plate (Greiner Bio-One, Frickenhausen, Germany). The assay wa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2930XCJ
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571489
PNG
((+)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-y...)
Show SMILES CCc1c-2c(nn1C)C(CC(C)(C)O)OCCCCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13
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n/an/a 0.410n/an/an/an/an/an/a


TBA

Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571514
PNG
((+)-4-chloro-15-[2-(3,3-difluoroazetidin-1-yl)ethy...)
Show SMILES CCc1c-2c(nn1C)C(CCN1CC(F)(F)C1)OCCCCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13
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n/an/a 0.420n/an/an/an/an/an/a


TBA

Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM572169
PNG
((rac)-4-chloro-3-ethyl-2,14-dimethyl-7-[3-(naphtha...)
Show SMILES CCc1c-2c(CN(C)CCCCn3c(C(O)=O)c(CCCOc4cccc5ccccc45)c4ccc(Cl)c-2c34)nn1C
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n/an/a 0.450n/an/an/an/an/an/a


TBA

Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2057K58
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM544485
PNG
((rac)-12-ethyl-13-fluoro-1-(3-((6-fluoronaphthalen...)
Show SMILES CCc1c-2c(COCCCCn3c(C(O)=O)c(CCCOc4cccc5cc(F)ccc45)c4ccc(F)c-2c34)nn1C
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n/an/a 0.450n/an/an/an/an/an/a


TBA

Assay Description
MCL-1 Assay: In the assay 11 different concentrations of each compound (0.1 nM, 0.33 nM, 1.1 nM, 3.8 nM, 13 nM, 44 nM, 0.15 μM, 0.51 μM, 1....

Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7MWD
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571497
PNG
(4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)ox...)
Show SMILES CCc1c-2c(nn1C)C(CCC1CCOCC1)OCCCCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13
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n/an/a 0.460n/an/an/an/an/an/a


TBA

Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571525
PNG
((+)-4-chloro-3-ethyl-12,12-difluoro-7-{3-[(6-fluor...)
Show SMILES CCc1c-2c(nn1C)C(CCN1CCOCC1)OCC(F)(F)CCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13
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n/an/a 0.460n/an/an/an/an/an/a


TBA

Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM572155
PNG
((rac)-4-chloro-3-ethyl-1-[2-(morpholin-4-yl)ethyl]...)
Show SMILES Cc1nn(CCN2CCOCC2)c2COCCCCn3c(C(O)=O)c(CCCOc4cccc5ccccc45)c4ccc(Cl)c(-c12)c34
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n/an/a 0.470n/an/an/an/an/an/a


TBA

Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2057K58
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571486
PNG
((+)-3-ethyl-4-fluoro-7-{3-[(6-fluoronaphthalen-1-y...)
Show SMILES CCc1c-2c(nn1C)C(CCN1CCOCC1)OCCCCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(F)c-2c13
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n/an/a 0.480n/an/an/an/an/an/a


TBA

Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-329]/Phorbol-Phorbol-12-myristate-13-acetate-induced protein 1 [26-43]


(Homo sapiens (Human))		BDBM562386
PNG
((+)-4-chloro-3,14-diethyl-7-{3-[(6-fluoronaphthale...)
Show SMILES CCN1Cc2nn(C)c(CC)c2-c2c(Cl)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(O)=O)n(CCCS1(=O)=O)c23
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n/an/a 0.480n/an/an/an/an/an/a


TBA

Assay Description
MCL-1/Noxa BH3 Peptide (MCL-1 Assay): From there, 50 nl were transferred in a dark test plate (Greiner Bio-One, Frickenhausen, Germany). The assay wa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2930XCJ
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571473
PNG
((rac)-4-chloro-(15-rac)-(2-methoxyethyl)-2,3-dimet...)
Show SMILES COCCC1OCCCCn2c(C(O)=O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c(-c4c(C)n(C)nc14)c23
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Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM572162
PNG
((+)-4-chloro-7-{3-[(6-fluoronaphthalen-1-yl)oxy]pr...)
Show SMILES Cc1[nH]nc2COCCCCn3c(C(O)=O)c(CCCOc4cccc5cc(F)ccc45)c4ccc(Cl)c(-c12)c34
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The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2057K58
More data for this
Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase


(Pseudomonas aeruginosa (G-proteobacteria))		BDBM123114
PNG
((1R,2S)-1-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1nc(Nc2nc(N[C@H]3[C@@H](O)Cc4ccccc34)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1
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n/an/a<0.5n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...

ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)		BDBM50010376
PNG
(CHEMBL3263618)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C22H27N5O5S/c1-3-23-21(29)26-22-24-17-11-16(15-4-6-27(7-9-30-2)18(28)10-15)19(25-20(17)33-22)32-13-14-5-8-31-12-14/h4,6,10-11,14H,3,5,7-9,12-13H2,1-2H3,(H2,23,24,26,29)
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Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...

Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase


(Pseudomonas aeruginosa (G-proteobacteria))		BDBM123118
PNG
((S)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1nc(Nc2nc(N[C@H](CO)c3cccc(F)c3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C21H25FN8O/c1-21(2,3)16-9-17(29-30(16)4)25-18-14-10-23-28-19(14)27-20(26-18)24-15(11-31)12-6-5-7-13(22)8-12/h5-10,15,31H,11H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-/m1/s1
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Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...

ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase


(Pseudomonas aeruginosa (G-proteobacteria))		BDBM123125
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES CN1[C@H](CNC(=O)OC[C@H](Nc2nc(Nc3cc(n(C)n3)C(C)(C)C)c3c[nH]nc3n2)c2ccccc2)CNC1=O
Show InChI InChI=1S/C27H35N11O3/c1-27(2,3)20-11-21(36-38(20)5)32-22-18-14-30-35-23(18)34-24(33-22)31-19(16-9-7-6-8-10-16)15-41-26(40)29-13-17-12-28-25(39)37(17)4/h6-11,14,17,19H,12-13,15H2,1-5H3,(H,28,39)(H,29,40)(H3,30,31,32,33,34,35,36)/t17-,19-/m0/s1
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Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...

ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-329]/Phorbol-Phorbol-12-myristate-13-acetate-induced protein 1 [26-43]


(Homo sapiens (Human))		BDBM562331
PNG
((rac)-4-Chloro-2,3,14-trimethyl-7-{3-[(naphthalen-...)
Show SMILES CN1Cc2nn(C)c(C)c2-c2c(Cl)ccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCCS1(=O)=O)c23
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TBA

Assay Description
MCL-1/Noxa BH3 Peptide (MCL-1 Assay): From there, 50 nl were transferred in a dark test plate (Greiner Bio-One, Frickenhausen, Germany). The assay wa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2930XCJ
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM572159
PNG
((+)-4-chloro-2,3,14-trimethyl-7-[3-(naphthalen-1-y...)
Show SMILES CN1CCCCn2c(C(O)=O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c(-c4c(C)n(C)nc4C1)c23
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Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2057K58
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571477
PNG
((rac)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1...)
Show SMILES CCc1c-2c(nn1C)C(CCOC)OCCCCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13
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The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571522
PNG
((+)-4-chloro-3-ethyl-12,12-difluoro-7-{3-[(6-fluor...)
Show SMILES CCc1c-2c(nn1C)C(CCN1CCOCC1)OCC(F)(F)CCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13
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The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571449
PNG
((rac)-4-chloro-2,3-dimethyl-15-[2-(morpholin-4-yl)...)
Show SMILES Cc1c-2c(nn1C)C(CCN1CCOCC1)OCCCCn1c(C(O)=O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c13
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The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571446
PNG
((rac)-3-ethyl-4-fluoro-2-methyl-15-[2-(morpholin-4...)
Show SMILES CCc1c-2c(nn1C)C(CCN1CCOCC1)OCCCCn1c(C(O)=O)c(CCCOc3cccc4ccccc34)c3ccc(F)c-2c13
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Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571502
PNG
((+)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-y...)
Show SMILES CCc1c-2c(nn1C)C(CCCN1CCOCC1)OCCCCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13
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Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571481
PNG
((+)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-y...)
Show SMILES CCc1c-2c(nn1C)C(CCO)OCCCCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13
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Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571443
PNG
((rac)-4-fluoro-2,3-dimethyl-15-[2-(morpholin-4-yl)...)
Show SMILES Cc1c-2c(nn1C)C(CCN1CCOCC1)OCCCCn1c(C(O)=O)c(CCCOc3cccc4ccccc34)c3ccc(F)c-2c13
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Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM544485
PNG
((rac)-12-ethyl-13-fluoro-1-(3-((6-fluoronaphthalen...)
Show SMILES CCc1c-2c(COCCCCn3c(C(O)=O)c(CCCOc4cccc5cc(F)ccc45)c4ccc(F)c-2c34)nn1C
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Assay Description
MCL-1 Assay: In the assay 11 different concentrations of each compound (0.1 nM, 0.33 nM, 1.1 nM, 3.8 nM, 13 nM, 44 nM, 0.15 μM, 0.51 μM, 1....

Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7MWD
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-329]/Phorbol-Phorbol-12-myristate-13-acetate-induced protein 1 [26-43]


(Homo sapiens (Human))		BDBM562401
PNG
(4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)ox...)
Show SMILES CCc1c-2c(nn1C)C(CCN1CCOCC1)N(C)S(=O)CCCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13
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n/an/a 0.590n/an/an/an/an/an/a


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Assay Description
MCL-1/Noxa BH3 Peptide (MCL-1 Assay): From there, 50 nl were transferred in a dark test plate (Greiner Bio-One, Frickenhausen, Germany). The assay wa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2930XCJ
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM572166
PNG
((rac)-4-chloro-3-ethyl-2-methyl-7-[3-(naphthalen-1...)
Show SMILES CCc1c-2c(COCCCCn3c(C(O)=O)c(CCCOc4cccc5ccccc45)c4ccc(Cl)c-2c34)nn1C
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Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2057K58
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM572181
PNG
((+)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-y...)
Show SMILES CCc1nn(C)c2COCCCCn3c(C(O)=O)c(CCCOc4cccc5cc(F)ccc45)c4ccc(Cl)c(-c12)c34
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Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2057K58
More data for this
Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase


(Pseudomonas aeruginosa (G-proteobacteria))		BDBM123107
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc3n[nH]cc23)cc1C(C)(C)C |r|
Show InChI InChI=1S/C21H32N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h10-11,13,15,30H,5-9,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1
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AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...

ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase


(Pseudomonas aeruginosa (G-proteobacteria))		BDBM123127
PNG
((R)-((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCOC(CN)C3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18?,20-/m0/s1
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Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...

ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571528
PNG
((rac)-4-chloro-3-ethyl-7-{3-[(6-fluoro-1-naphthyl)...)
Show SMILES CCc1c-2c(nn1C)C(CCN1CCOCC1)N(C)CCCCn1c(C(O)=O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c13
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Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-329]/Phorbol-Phorbol-12-myristate-13-acetate-induced protein 1 [26-43]


(Homo sapiens (Human))		BDBM562363
PNG
((+)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-y...)
Show SMILES CCc1c-2c(CN(C)S(=O)(=O)CCCn3c(C(O)=O)c(CCCOc4cccc5cc(F)ccc45)c4ccc(Cl)c-2c34)nn1C
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
MCL-1/Noxa BH3 Peptide (MCL-1 Assay): From there, 50 nl were transferred in a dark test plate (Greiner Bio-One, Frickenhausen, Germany). The assay wa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2930XCJ
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM572152
PNG
((rac)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1...)
Show SMILES CCc1c-2c(CN(C)CCCCn3c(C(O)=O)c(CCCOc4cccc5cc(F)ccc45)c4ccc(Cl)c-2c34)nn1C
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2057K58
More data for this
Ligand-Target Pair
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