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Compile Data Set for Download or QSAR

Found 169 hits with Last Name = 'gayen' and Initial = 's'   
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
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50405531
PNG
(CHEMBL5270713)
Show SMILES CC(C)NCC(O)COc1ccc(CCOCC2CCCC2)cc1
Show InChI InChI=1S/C20H33NO3/c1-16(2)21-13-19(22)15-24-20-9-7-17(8-10-20)11-12-23-14-18-5-3-4-6-18/h7-10,16,18-19,21-22H,3-6,11-15H2,1-2H3
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 230n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human trypsin and the control activity being 7.3 umol/min/mg

Citation and Details
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206604
PNG
(CHEMBL3931822)
Show SMILES OC(=O)c1nccc(n1)-c1cccc(Cl)c1F
Show InChI InChI=1S/C11H6ClFN2O2/c12-7-3-1-2-6(9(7)13)8-4-5-14-10(15-8)11(16)17/h1-5H,(H,16,17)
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n/an/a 0.200n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206615
PNG
(CHEMBL3903832)
Show SMILES OC(=O)c1nccc(n1)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C11H6F2N2O2/c12-7-2-1-6(5-8(7)13)9-3-4-14-10(15-9)11(16)17/h1-5H,(H,16,17)
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n/an/a 0.200n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206628
PNG
(CHEMBL3921825)
Show SMILES OC(=O)c1nccc(n1)-c1cccc(F)c1
Show InChI InChI=1S/C11H7FN2O2/c12-8-3-1-2-7(6-8)9-4-5-13-10(14-9)11(15)16/h1-6H,(H,15,16)
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n/an/a 0.300n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206625
PNG
(CHEMBL3894894)
Show SMILES OC(=O)c1nccc(n1)-c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C11H6ClFN2O2/c12-7-2-1-6(5-8(7)13)9-3-4-14-10(15-9)11(16)17/h1-5H,(H,16,17)
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n/an/a 0.300n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206607
PNG
(CHEMBL3960765)
Show SMILES OC(=O)c1nccc(n1)-c1ccc(OC2CC2)c(Cl)c1
Show InChI InChI=1S/C14H11ClN2O3/c15-10-7-8(1-4-12(10)20-9-2-3-9)11-5-6-16-13(17-11)14(18)19/h1,4-7,9H,2-3H2,(H,18,19)
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n/an/a 0.5n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50072082
PNG
(CHEMBL3407865)
Show SMILES OC(=O)c1cc(ncn1)-c1cccc(Cl)c1
Show InChI InChI=1S/C11H7ClN2O2/c12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9/h1-6H,(H,15,16)
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n/an/a 0.5n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50072077
PNG
(CHEMBL3407866)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H6Cl2N2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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n/an/a 0.600n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206622
PNG
(CHEMBL3949189)
Show SMILES Cc1ccc(cc1Cl)-c1ccnc(n1)C(O)=O
Show InChI InChI=1S/C12H9ClN2O2/c1-7-2-3-8(6-9(7)13)10-4-5-14-11(15-10)12(16)17/h2-6H,1H3,(H,16,17)
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n/an/a 0.700n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206630
PNG
(CHEMBL3922876)
Show SMILES OC(=O)c1nccc(n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C11H6ClFN2O2/c12-7-5-6(1-2-8(7)13)9-3-4-14-10(15-9)11(16)17/h1-5H,(H,16,17)
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n/an/a 0.900n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206575
PNG
(CHEMBL3930333)
Show SMILES Cc1ccc(cc1F)-c1ccnc(n1)C(O)=O
Show InChI InChI=1S/C12H9FN2O2/c1-7-2-3-8(6-9(7)13)10-4-5-14-11(15-10)12(16)17/h2-6H,1H3,(H,16,17)
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n/an/a 0.900n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206616
PNG
(CHEMBL3983459)
Show SMILES COc1ccc(cc1Cl)-c1ccnc(n1)C(O)=O
Show InChI InChI=1S/C12H9ClN2O3/c1-18-10-3-2-7(6-8(10)13)9-4-5-14-11(15-9)12(16)17/h2-6H,1H3,(H,16,17)
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n/an/a 1.20n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM3758
PNG
(N-(3-Bromophenyl)-6-methoxy-1H-pyrimido[4,5-b]indo...)
Show SMILES COc1ccc2[nH]c3ncnc(Nc4cccc(Br)c4)c3c2c1
Show InChI InChI=1S/C17H13BrN4O/c1-23-12-5-6-14-13(8-12)15-16(19-9-20-17(15)22-14)21-11-4-2-3-10(18)7-11/h2-9H,1H3,(H2,19,20,21,22)
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n/an/a 1.20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116534
BindingDB Entry DOI: 10.7270/Q2TM7G4H
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM469269
PNG
(US10807985, Compound 44)
Show SMILES Cn1cc(cn1)-c1cc2c(ncnn2c1)N1CCN(CC1)c1ncc(cn1)[C@@](C)(N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114628
BindingDB Entry DOI: 10.7270/Q26114FP
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206626
PNG
(CHEMBL3924368)
Show SMILES OC(=O)c1nccc(n1)-c1ccc(OC2COC2)c(Cl)c1
Show InChI InChI=1S/C14H11ClN2O4/c15-10-5-8(1-2-12(10)21-9-6-20-7-9)11-3-4-16-13(17-11)14(18)19/h1-5,9H,6-7H2,(H,18,19)
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n/an/a 2n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206608
PNG
(CHEMBL3915370)
Show SMILES OC(=O)c1nccc(n1)-c1ccc(OC(F)(F)F)c(Cl)c1
Show InChI InChI=1S/C12H6ClF3N2O3/c13-7-5-6(1-2-9(7)21-12(14,15)16)8-3-4-17-10(18-8)11(19)20/h1-5H,(H,19,20)
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n/an/a 2.10n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50072092
PNG
(CHEMBL3407874)
Show SMILES OC(=O)c1cc(ccn1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C12H7Cl2NO2/c13-9-2-1-7(5-10(9)14)8-3-4-15-11(6-8)12(16)17/h1-6H,(H,16,17)
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n/an/a 3.20n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50597827
PNG
(CHEMBL5184038)
Show SMILES Cc1cc2c(F)c(Oc3cc(Nc4cccc(CS(C)(=O)=O)c4)ncn3)ccc2[nH]1
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n/an/a 3.80n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116534
BindingDB Entry DOI: 10.7270/Q2TM7G4H
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50597830
PNG
(CHEMBL5183413)
Show SMILES COc1ccc(Nc2cc(Oc3ccc4[nH]c(C)cc4c3F)ncn2)cc1OC
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n/an/a 4.90n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116534
BindingDB Entry DOI: 10.7270/Q2TM7G4H
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206601
PNG
(CHEMBL3939321)
Show SMILES OC(=O)c1nccc(n1)-c1ccc(c(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C12H6ClF3N2O2/c13-8-5-6(1-2-7(8)12(14,15)16)9-3-4-17-10(18-9)11(19)20/h1-5H,(H,19,20)
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n/an/a 5n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50072095
PNG
(CHEMBL3407877)
Show SMILES OC(=O)c1ncnc(c1F)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H5Cl2FN2O2/c12-6-2-1-5(3-7(6)13)9-8(14)10(11(17)18)16-4-15-9/h1-4H,(H,17,18)
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n/an/a 6n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206570
PNG
(CHEMBL3965088)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1ccnc(n1)C(O)=O
Show InChI InChI=1S/C14H13ClN2O3/c1-8(2)20-12-4-3-9(7-10(12)15)11-5-6-16-13(17-11)14(18)19/h3-8H,1-2H3,(H,18,19)
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n/an/a 6n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50597828
PNG
(CHEMBL5187154)
Show SMILES Cc1cc2c(F)c(Oc3cc(Nc4ccc(CS(C)(=O)=O)cc4)ncn3)ccc2[nH]1
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n/an/a 7.10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116534
BindingDB Entry DOI: 10.7270/Q2TM7G4H
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50597822
PNG
(CHEMBL5175208)
Show SMILES Cc1cc2c(F)c(Oc3ccnc(Nc4cccc(c4)S(N)(=O)=O)n3)ccc2[nH]1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116534
BindingDB Entry DOI: 10.7270/Q2TM7G4H
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50597826
PNG
(CHEMBL5169624)
Show SMILES COc1ccc(cc1Nc1cc(Oc2ccc3[nH]c(C)cc3c2F)ncn1)S(N)(=O)=O
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116534
BindingDB Entry DOI: 10.7270/Q2TM7G4H
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50072098
PNG
(CHEMBL3407880)
Show SMILES Cc1c(ncnc1-c1ccc(Cl)c(Cl)c1)C(O)=O
Show InChI InChI=1S/C12H8Cl2N2O2/c1-6-10(15-5-16-11(6)12(17)18)7-2-3-8(13)9(14)4-7/h2-5H,1H3,(H,17,18)
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n/an/a 10n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206621
PNG
(CHEMBL3912846)
Show SMILES OC(=O)c1nccc(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H7ClN2O2/c12-8-3-1-7(2-4-8)9-5-6-13-10(14-9)11(15)16/h1-6H,(H,15,16)
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n/an/a 11n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206618
PNG
(CHEMBL3952066)
Show SMILES OC(=O)c1nccc(n1)-c1ccc(OC2CCC2)c(Cl)c1
Show InChI InChI=1S/C15H13ClN2O3/c16-11-8-9(4-5-13(11)21-10-2-1-3-10)12-6-7-17-14(18-12)15(19)20/h4-8,10H,1-3H2,(H,19,20)
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n/an/a 12n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206696
PNG
(CHEMBL3936708)
Show SMILES OC(=O)c1cc(nc(Cl)n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H5Cl3N2O2/c12-6-2-1-5(3-7(6)13)8-4-9(10(17)18)16-11(14)15-8/h1-4H,(H,17,18)
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n/an/a 12n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM5323
PNG
(1-[3-(4-methylpiperazin-1-yl)propyl]-3-[5-(thiophe...)
Show SMILES CN1CCN(CCCn2cc(-c3cncc(c3)-c3ccsc3)c3ccccc23)CC1
Show InChI InChI=1S/C25H28N4S/c1-27-10-12-28(13-11-27)8-4-9-29-18-24(23-5-2-3-6-25(23)29)22-15-21(16-26-17-22)20-7-14-30-19-20/h2-3,5-7,14-19H,4,8-13H2,1H3
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116534
BindingDB Entry DOI: 10.7270/Q2TM7G4H
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206623
PNG
(CHEMBL3977350)
Show SMILES Cc1cccc(c1)-c1ccnc(n1)C(O)=O
Show InChI InChI=1S/C12H10N2O2/c1-8-3-2-4-9(7-8)10-5-6-13-11(14-10)12(15)16/h2-7H,1H3,(H,15,16)
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n/an/a 17n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206573
PNG
(CHEMBL3949609)
Show SMILES OC(=O)c1nccc(n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C11H7ClN2O2/c12-8-3-1-2-7(6-8)9-4-5-13-10(14-9)11(15)16/h1-6H,(H,15,16)
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n/an/a 19n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50597829
PNG
(CHEMBL5171763)
Show SMILES Cc1cc2c(F)c(Oc3cc(Nc4cccc(c4)[N+]([O-])=O)ncn3)ccc2[nH]1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116534
BindingDB Entry DOI: 10.7270/Q2TM7G4H
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206609
PNG
(CHEMBL3968864)
Show SMILES OC(=O)c1nccc(n1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C12H7F3N2O2/c13-12(14,15)8-3-1-2-7(6-8)9-4-5-16-10(17-9)11(18)19/h1-6H,(H,18,19)
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n/an/a 22n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50072103
PNG
(CHEMBL3407885)
Show SMILES Clc1ccc(cc1Cl)-c1cc(ncn1)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H11Cl2N3O3S/c18-13-7-6-11(8-14(13)19)15-9-16(21-10-20-15)17(23)22-26(24,25)12-4-2-1-3-5-12/h1-10H,(H,22,23)
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n/an/a 25n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50405536
PNG
(CHEMBL5283314)
Show SMILES CC(C)NCC(O)COc1ccc(COCC2CC2)cc1
Show InChI InChI=1S/C17H27NO3/c1-13(2)18-9-16(19)12-21-17-7-5-15(6-8-17)11-20-10-14-3-4-14/h5-8,13-14,16,18-19H,3-4,9-12H2,1-2H3
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n/an/a 27n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human acrosin and control activity being 11.3 umol/min/mg

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM419133
PNG
(BDBM429386 | GC376)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115860
BindingDB Entry DOI: 10.7270/Q2154N01
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM419133
PNG
(BDBM429386 | GC376)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115860
BindingDB Entry DOI: 10.7270/Q2154N01
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM419133
PNG
(BDBM429386 | GC376)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115860
BindingDB Entry DOI: 10.7270/Q2154N01
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50597820
PNG
(CHEMBL423224)
Show SMILES Brc1cccc(Nc2[nH]cnc3nc4ccccc4c23)c1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116534
BindingDB Entry DOI: 10.7270/Q2TM7G4H
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50597823
PNG
(CHEMBL5172665)
Show SMILES Cc1cc2c(F)c(Oc3ccnc(Nc4ccc(cc4)S(N)(=O)=O)n3)ccc2[nH]1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116534
BindingDB Entry DOI: 10.7270/Q2TM7G4H
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206611
PNG
(CHEMBL3971724)
Show SMILES OC(=O)c1nccc(n1)-c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C12H6F4N2O2/c13-8-2-1-6(5-7(8)12(14,15)16)9-3-4-17-10(18-9)11(19)20/h1-5H,(H,19,20)
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n/an/a 32n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50072100
PNG
(CHEMBL3407882)
Show SMILES COCc1c(ncnc1-c1ccc(Cl)c(Cl)c1)C(O)=O
Show InChI InChI=1S/C13H10Cl2N2O3/c1-20-5-8-11(16-6-17-12(8)13(18)19)7-2-3-9(14)10(15)4-7/h2-4,6H,5H2,1H3,(H,18,19)
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n/an/a 33n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50405532
PNG
(CHEMBL584683)
Show SMILES OC(CNC1CC1)COc1ccc(CCOCC2CCC2)cc1
Show InChI InChI=1S/C19H29NO3/c21-18(12-20-17-6-7-17)14-23-19-8-4-15(5-9-19)10-11-22-13-16-2-1-3-16/h4-5,8-9,16-18,20-21H,1-3,6-7,10-14H2
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n/an/a 36n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human trypsin and the control activity being 7.3 umol/min/mg

Citation and Details
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50206572
PNG
(CHEMBL3948527)
Show SMILES OC(=O)c1nccc(n1)-c1ccc(Cl)cc1F
Show InChI InChI=1S/C11H6ClFN2O2/c12-6-1-2-7(8(13)5-6)9-3-4-14-10(15-9)11(16)17/h1-5H,(H,16,17)
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n/an/a 38n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50072085
PNG
(CHEMBL3407867)
Show SMILES OC(=O)c1cc(ncn1)-c1ccccc1
Show InChI InChI=1S/C11H8N2O2/c14-11(15)10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15)
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n/an/a 38n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO

Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM5322
PNG
(1-[3-(piperidin-1-yl)propyl]-3-[5-(thiophen-3-yl)p...)
Show SMILES C(CN1CCCCC1)Cn1cc(-c2cncc(c2)-c2ccsc2)c2ccccc12
Show InChI InChI=1S/C25H27N3S/c1-4-10-27(11-5-1)12-6-13-28-18-24(23-7-2-3-8-25(23)28)22-15-21(16-26-17-22)20-9-14-29-19-20/h2-3,7-9,14-19H,1,4-6,10-13H2
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116534
BindingDB Entry DOI: 10.7270/Q2TM7G4H
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50587616
PNG
(CHEMBL5187773)
Show SMILES [H][C@@]1(C[C@@H](NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)c2cc3ccccc3[nH]2)C=O)CCNC1=O |r|
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 40n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115860
BindingDB Entry DOI: 10.7270/Q2154N01
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50597824
PNG
(CHEMBL5202879)
Show SMILES Cc1cc2c(F)c(Oc3cc(Nc4ccc(cc4)S(N)(=O)=O)ncn3)ccc2[nH]1
PDB
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antibodypedia
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UniChem
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n/an/a 40n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116534
BindingDB Entry DOI: 10.7270/Q2TM7G4H
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50587616
PNG
(CHEMBL5187773)
Show SMILES [H][C@@]1(C[C@@H](NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)c2cc3ccccc3[nH]2)C=O)CCNC1=O |r|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 40n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115860
BindingDB Entry DOI: 10.7270/Q2154N01
More data for this
Ligand-Target Pair
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