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Compile Data Set for Download or QSAR

Found 1787 hits with Last Name = 'huang' and Initial = 'b'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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0.0130n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Tested for binding affinity against human Coagulation factor Xa (trypsin-like serine protease)


Bioorg Med Chem Lett 12: 1651-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00239-1
BindingDB Entry DOI: 10.7270/Q2VT1RFZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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0.0130n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Coagulation factor Xa (serine protease) was determined


Bioorg Med Chem Lett 12: 1511-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00199-3
BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50246967
PNG
(CHEMBL4080228 | US10570121, Example 81)
Show SMILES CO[C@H](C1COC1)c1cc(Cl)c2CCN(Cc3c(OC)cc(C)[nH]c3=O)C(=O)c2c1Cl
Show InChI InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1
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<0.100n/an/an/an/an/an/an/an/a



WuXi AppTec

Curated by ChEMBL


Assay Description
Binding affinity to EZH2 (unknown origin)


J Med Chem 61: 650-665 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01375
BindingDB Entry DOI: 10.7270/Q2X069G8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50113598
PNG
((Z)-3-(3-Carbamimidoyl-4-fluoro-phenyl)-2-fluoro-b...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1Cl)-c1ccccc1S(N)(=O)=O)c1ccc(F)c(c1)C(N)=N
Show InChI InChI=1S/C23H19ClF2N4O3S/c1-12(13-6-8-18(25)16(10-13)22(27)28)21(26)23(31)30-19-9-7-14(11-17(19)24)15-4-2-3-5-20(15)34(29,32)33/h2-11H,1H3,(H3,27,28)(H,30,31)(H2,29,32,33)/b21-12+
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0.180n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against factor Xa,activity expressed as Ki nM


Bioorg Med Chem Lett 12: 1511-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00199-3
BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50193709
PNG
(CHEMBL3911017)
Show SMILES Cc1noc(C)c1-c1cc(Cl)c2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl
Show InChI InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)
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0.700n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of wild-type EZH2 (unknown origin) expressed in baculovirus infected SF9 cells co-expressing SUZ12/EED/RbAp48 complex using HeLa cells der...


J Med Chem 59: 8306-25 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00515
BindingDB Entry DOI: 10.7270/Q2J1053B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50123431
PNG
(7-{7-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-oxo-2...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc2N(Cc3ccc4ccc(cc4c3)C(N)=N)C(=O)COc2c1
Show InChI InChI=1S/C27H29N5O3/c1-17(28)31-10-8-22(9-11-31)35-23-6-7-24-25(14-23)34-16-26(33)32(24)15-18-2-3-19-4-5-20(27(29)30)13-21(19)12-18/h2-7,12-14,22,28H,8-11,15-16H2,1H3,(H3,29,30)
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0.780n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards factor Xa


Bioorg Med Chem Lett 13: 561-6 (2003)


Article DOI: 10.1016/s0960-894x(02)00927-7
BindingDB Entry DOI: 10.7270/Q2DB816X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50115933
PNG
((E)-3-(1-Amino-isoquinolin-7-yl)-2-fluoro-but-2-en...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1Cl)-c1ccccc1S(N)(=O)=O)c1ccc2ccnc(N)c2c1
Show InChI InChI=1S/C25H20ClFN4O3S/c1-14(16-7-6-15-10-11-30-24(28)19(15)12-16)23(27)25(32)31-21-9-8-17(13-20(21)26)18-4-2-3-5-22(18)35(29,33)34/h2-13H,1H3,(H2,28,30)(H,31,32)(H2,29,33,34)/b23-14+
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1.10n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Concentration required for inhibition of Coagulation factor X


Bioorg Med Chem Lett 12: 2043-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00304-9
BindingDB Entry DOI: 10.7270/Q2PZ584G
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50115936
PNG
((E)-3-(1-Amino-isoquinolin-7-yl)-2-fluoro-but-2-en...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1Br)-c1ccccc1S(N)(=O)=O)c1ccc2ccnc(N)c2c1
Show InChI InChI=1S/C25H20BrFN4O3S/c1-14(16-7-6-15-10-11-30-24(28)19(15)12-16)23(27)25(32)31-21-9-8-17(13-20(21)26)18-4-2-3-5-22(18)35(29,33)34/h2-13H,1H3,(H2,28,30)(H,31,32)(H2,29,33,34)/b23-14+
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1.30n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Coagulation factor X


Bioorg Med Chem Lett 12: 2043-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00304-9
BindingDB Entry DOI: 10.7270/Q2PZ584G
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50115935
PNG
((E)-3-(1-Amino-isoquinolin-7-yl)-2-fluoro-but-2-en...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O)c1ccc2ccnc(N)c2c1
Show InChI InChI=1S/C25H20F2N4O3S/c1-14(16-7-6-15-10-11-30-24(28)19(15)12-16)23(27)25(32)31-21-9-8-17(13-20(21)26)18-4-2-3-5-22(18)35(29,33)34/h2-13H,1H3,(H2,28,30)(H,31,32)(H2,29,33,34)/b23-14+
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1.60n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Coagulation factor X


Bioorg Med Chem Lett 12: 2043-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00304-9
BindingDB Entry DOI: 10.7270/Q2PZ584G
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50193663
PNG
(CHEMBL3929944)
Show SMILES Cc1noc(C)c1-c1ccc2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl
Show InChI InChI=1S/C22H22ClN3O3/c1-11-9-12(2)24-21(27)17(11)10-26-8-7-15-5-6-16(20(23)19(15)22(26)28)18-13(3)25-29-14(18)4/h5-6,9H,7-8,10H2,1-4H3,(H,24,27)
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2n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of wild-type EZH2 (unknown origin) expressed in baculovirus infected SF9 cells co-expressing SUZ12/EED/RbAp48 complex using HeLa cells der...


J Med Chem 59: 8306-25 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00515
BindingDB Entry DOI: 10.7270/Q2J1053B
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))
BDBM50365357
PNG
(CHEMBL4168935)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](NC(N)=N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O
Show InChI InChI=1S/C20H33N7O5/c1-5-11(6-2)32-15-8-12(19(30)31)18(27-9-13(25-26-27)14(29)7-3)17(24-20(21)22)16(15)23-10(4)28/h8-9,11,14-18,29H,5-7H2,1-4H3,(H,23,28)(H,30,31)(H4,21,22,24)/t14?,15-,16+,17-,18+/m1/s1
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4n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H3N2) neuraminidase activity


J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))
BDBM50365357
PNG
(CHEMBL4168935)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](NC(N)=N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O
Show InChI InChI=1S/C20H33N7O5/c1-5-11(6-2)32-15-8-12(19(30)31)18(27-9-13(25-26-27)14(29)7-3)17(24-20(21)22)16(15)23-10(4)28/h8-9,11,14-18,29H,5-7H2,1-4H3,(H,23,28)(H,30,31)(H4,21,22,24)/t14?,15-,16+,17-,18+/m1/s1
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4n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H3N2) neuraminidase activity


J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114434
PNG
(2-(3-Fluoro-naphthalen-2-yl)-5-methyl-2H-pyrazole-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cc2ccccc2cc1F
Show InChI InChI=1S/C27H21FN4O3S/c1-17-14-25(32(31-17)24-16-20-7-3-2-6-19(20)15-23(24)28)27(33)30-21-12-10-18(11-13-21)22-8-4-5-9-26(22)36(29,34)35/h2-16H,1H3,(H,30,33)(H2,29,34,35)
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5.70n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against Coagulation factor Xa (trypsin-like serine protease) of the compound


Bioorg Med Chem Lett 12: 1651-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00239-1
BindingDB Entry DOI: 10.7270/Q2VT1RFZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343354
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC12CC(C1)C2
Show InChI InChI=1S/C23H23Cl2N7O2/c24-14-6-16(25)19(18(7-14)34-5-4-32-3-1-2-27-32)20-15-11-31(12-17(15)28-21(26)29-20)22(33)30-23-8-13(9-23)10-23/h1-3,6-7,13H,4-5,8-12H2,(H,30,33)(H2,26,28,29)
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6n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343380
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC1CCC1
Show InChI InChI=1S/C22H23Cl2N7O2/c23-13-9-16(24)19(18(10-13)33-8-7-31-6-2-5-26-31)20-15-11-30(12-17(15)28-21(25)29-20)22(32)27-14-3-1-4-14/h2,5-6,9-10,14H,1,3-4,7-8,11-12H2,(H,27,32)(H2,25,28,29)
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7n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343355
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C20H18Cl2F3N7O2/c21-11-6-13(22)16(15(7-11)34-5-4-32-3-1-2-28-32)17-12-8-31(9-14(12)29-18(26)30-17)19(33)27-10-20(23,24)25/h1-3,6-7H,4-5,8-10H2,(H,27,33)(H2,26,29,30)
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7n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343370
PNG
(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NC1CCC1
Show InChI InChI=1S/C21H22Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-8,12H,1-6,9-10H2,(H,28,32)(H2,27,29,30)
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7n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343372
PNG
(Amino-4-(2,4-dichloro-6-phenethyloxyphenyl)-5,7-di...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCc1ccccc1)C(=O)NC1CCC1
Show InChI InChI=1S/C25H25Cl2N5O2/c26-16-11-19(27)22(21(12-16)34-10-9-15-5-2-1-3-6-15)23-18-13-32(14-20(18)30-24(28)31-23)25(33)29-17-7-4-8-17/h1-3,5-6,11-12,17H,4,7-10,13-14H2,(H,29,33)(H2,28,30,31)
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7n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343385
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC1CC(F)(F)C1
Show InChI InChI=1S/C22H21Cl2F2N7O2/c23-12-6-15(24)18(17(7-12)35-5-4-33-3-1-2-28-33)19-14-10-32(11-16(14)30-20(27)31-19)21(34)29-13-8-22(25,26)9-13/h1-3,6-7,13H,4-5,8-11H2,(H,29,34)(H2,27,30,31)
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9n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343386
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NCC(F)F
Show InChI InChI=1S/C20H19Cl2F2N7O2/c21-11-6-13(22)17(15(7-11)33-5-4-31-3-1-2-27-31)18-12-9-30(20(32)26-8-16(23)24)10-14(12)28-19(25)29-18/h1-3,6-7,16H,4-5,8-10H2,(H,26,32)(H2,25,28,29)
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9n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343356
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1
Show InChI InChI=1S/C21H21Cl2F2N7O2/c1-21(24,25)11-27-20(33)31-9-13-15(10-31)29-19(26)30-18(13)17-14(23)7-12(22)8-16(17)34-6-5-32-4-2-3-28-32/h2-4,7-8H,5-6,9-11H2,1H3,(H,27,33)(H2,26,29,30)
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11n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343384
PNG
(4-(2-(2-(1H-pyrazol-1-yl)ethoxy)-4,6-dichloropheny...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC1CC1
Show InChI InChI=1S/C21H21Cl2N7O2/c22-12-8-15(23)18(17(9-12)32-7-6-30-5-1-4-25-30)19-14-10-29(21(31)26-13-2-3-13)11-16(14)27-20(24)28-19/h1,4-5,8-9,13H,2-3,6-7,10-11H2,(H,26,31)(H2,24,27,28)
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12n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343383
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES CCNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1
Show InChI InChI=1S/C20H21Cl2N7O2/c1-2-24-20(30)28-10-13-15(11-28)26-19(23)27-18(13)17-14(22)8-12(21)9-16(17)31-7-6-29-5-3-4-25-29/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,24,30)(H2,23,26,27)
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13n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343378
PNG
(2-Amino-4-{2,4-dichloro-6-[2-(3,3-difluoro-azetidi...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCN1CC(F)(F)C1)C(=O)NC1CCC1
Show InChI InChI=1S/C22H24Cl2F2N6O2/c23-12-6-15(24)18(17(7-12)34-5-4-31-10-22(25,26)11-31)19-14-8-32(9-16(14)29-20(27)30-19)21(33)28-13-2-1-3-13/h6-7,13H,1-5,8-11H2,(H,28,33)(H2,27,29,30)
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16n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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16n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Tested for the binding affinity against trypsin


Bioorg Med Chem Lett 12: 1651-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00239-1
BindingDB Entry DOI: 10.7270/Q2VT1RFZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343369
PNG
(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NC1CC1
Show InChI InChI=1S/C20H20Cl2F3N5O2/c21-10-6-13(22)16(15(7-10)32-5-1-4-20(23,24)25)17-12-8-30(19(31)27-11-2-3-11)9-14(12)28-18(26)29-17/h6-7,11H,1-5,8-9H2,(H,27,31)(H2,26,28,29)
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18n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))
BDBM50365364
PNG
(CHEMBL4161008)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O
Show InChI InChI=1S/C19H31N5O5/c1-5-11(6-2)29-15-8-12(19(27)28)18(16(20)17(15)21-10(4)25)24-9-13(22-23-24)14(26)7-3/h8-9,11,14-18,26H,5-7,20H2,1-4H3,(H,21,25)(H,27,28)/t14?,15-,16-,17+,18+/m1/s1
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20n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H3N2) neuraminidase activity


J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))
BDBM50365364
PNG
(CHEMBL4161008)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O
Show InChI InChI=1S/C19H31N5O5/c1-5-11(6-2)29-15-8-12(19(27)28)18(16(20)17(15)21-10(4)25)24-9-13(22-23-24)14(26)7-3/h8-9,11,14-18,26H,5-7,20H2,1-4H3,(H,21,25)(H,27,28)/t14?,15-,16-,17+,18+/m1/s1
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20n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H3N2) neuraminidase activity


J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343382
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES CNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1
Show InChI InChI=1S/C19H19Cl2N7O2/c1-23-19(29)27-9-12-14(10-27)25-18(22)26-17(12)16-13(21)7-11(20)8-15(16)30-6-5-28-4-2-3-24-28/h2-4,7-8H,5-6,9-10H2,1H3,(H,23,29)(H2,22,25,26)
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20n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343368
PNG
(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES CC(C)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F
Show InChI InChI=1S/C20H22Cl2F3N5O2/c1-10(2)27-19(31)30-8-12-14(9-30)28-18(26)29-17(12)16-13(22)6-11(21)7-15(16)32-5-3-4-20(23,24)25/h6-7,10H,3-5,8-9H2,1-2H3,(H,27,31)(H2,26,28,29)
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21n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343366
PNG
(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES CCNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F
Show InChI InChI=1S/C19H20Cl2F3N5O2/c1-2-26-18(30)29-8-11-13(9-29)27-17(25)28-16(11)15-12(21)6-10(20)7-14(15)31-5-3-4-19(22,23)24/h6-7H,2-5,8-9H2,1H3,(H,26,30)(H2,25,27,28)
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26n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343373
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyridin-2-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCc1ccccn1)C(=O)NC1CCC1
Show InChI InChI=1S/C24H24Cl2N6O2/c25-14-10-18(26)21(20(11-14)34-9-7-15-4-1-2-8-28-15)22-17-12-32(13-19(17)30-23(27)31-22)24(33)29-16-5-3-6-16/h1-2,4,8,10-11,16H,3,5-7,9,12-13H2,(H,29,33)(H2,27,30,31)
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27n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343381
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1
Show InChI InChI=1S/C18H17Cl2N7O2/c19-10-6-12(20)15(14(7-10)29-5-4-27-3-1-2-23-27)16-11-8-26(18(22)28)9-13(11)24-17(21)25-16/h1-3,6-7H,4-5,8-9H2,(H2,22,28)(H2,21,24,25)
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35n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343367
PNG
(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NCCC#N
Show InChI InChI=1S/C20H19Cl2F3N6O2/c21-11-7-13(22)16(15(8-11)33-6-1-3-20(23,24)25)17-12-9-31(19(32)28-5-2-4-26)10-14(12)29-18(27)30-17/h7-8H,1-3,5-6,9-10H2,(H,28,32)(H2,27,29,30)
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38n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343374
PNG
(2-amino-N-cyclobutyl-4-(2,4-dichloro-6-(3-cyanopro...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC#N)C(=O)NC1CCC1
Show InChI InChI=1S/C21H22Cl2N6O2/c22-12-8-15(23)18(17(9-12)31-7-2-1-6-24)19-14-10-29(11-16(14)27-20(25)28-19)21(30)26-13-4-3-5-13/h8-9,13H,1-5,7,10-11H2,(H,26,30)(H2,25,27,28)
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40n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343365
PNG
(4-[2,4-Dichloro-6-(4,4,4-trifluoro-butoxy)-phenyl]...)
Show SMILES Cc1cc(nc(N)n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F
Show InChI InChI=1S/C15H14Cl2F3N3O/c1-8-5-11(23-14(21)22-8)13-10(17)6-9(16)7-12(13)24-4-2-3-15(18,19)20/h5-7H,2-4H2,1H3,(H2,21,22,23)
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50n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Enhancer of zeste homolog 1 (EZH1)


(Homo sapiens (Human))
BDBM50246967
PNG
(CHEMBL4080228 | US10570121, Example 81)
Show SMILES CO[C@H](C1COC1)c1cc(Cl)c2CCN(Cc3c(OC)cc(C)[nH]c3=O)C(=O)c2c1Cl
Show InChI InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1
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70n/an/an/an/an/an/an/an/a



WuXi AppTec

Curated by ChEMBL


Assay Description
Binding affinity to EZH1 (unknown origin)


J Med Chem 61: 650-665 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01375
BindingDB Entry DOI: 10.7270/Q2X069G8
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50365364
PNG
(CHEMBL4161008)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O
Show InChI InChI=1S/C19H31N5O5/c1-5-11(6-2)29-15-8-12(19(27)28)18(16(20)17(15)21-10(4)25)24-9-13(22-23-24)14(26)7-3/h8-9,11,14-18,26H,5-7,20H2,1-4H3,(H,21,25)(H,27,28)/t14?,15-,16-,17+,18+/m1/s1
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>100n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H1N1) neuraminidase activity


J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50365364
PNG
(CHEMBL4161008)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O
Show InChI InChI=1S/C19H31N5O5/c1-5-11(6-2)29-15-8-12(19(27)28)18(16(20)17(15)21-10(4)25)24-9-13(22-23-24)14(26)7-3/h8-9,11,14-18,26H,5-7,20H2,1-4H3,(H,21,25)(H,27,28)/t14?,15-,16-,17+,18+/m1/s1
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>100n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H1N1) neuraminidase activity


J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50365357
PNG
(CHEMBL4168935)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](NC(N)=N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O
Show InChI InChI=1S/C20H33N7O5/c1-5-11(6-2)32-15-8-12(19(30)31)18(27-9-13(25-26-27)14(29)7-3)17(24-20(21)22)16(15)23-10(4)28/h8-9,11,14-18,29H,5-7H2,1-4H3,(H,23,28)(H,30,31)(H4,21,22,24)/t14?,15-,16+,17-,18+/m1/s1
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>100n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H1N1) neuraminidase activity


J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50365357
PNG
(CHEMBL4168935)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](NC(N)=N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O
Show InChI InChI=1S/C20H33N7O5/c1-5-11(6-2)32-15-8-12(19(30)31)18(27-9-13(25-26-27)14(29)7-3)17(24-20(21)22)16(15)23-10(4)28/h8-9,11,14-18,29H,5-7H2,1-4H3,(H,23,28)(H,30,31)(H4,21,22,24)/t14?,15-,16+,17-,18+/m1/s1
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>100n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H1N1) neuraminidase activity


J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343371
PNG
(2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphen...)
Show SMILES CCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2CN(Cc12)C(=O)NC1CCC1
Show InChI InChI=1S/C20H23Cl2N5O2/c1-2-6-29-16-8-11(21)7-14(22)17(16)18-13-9-27(10-15(13)25-19(23)26-18)20(28)24-12-4-3-5-12/h7-8,12H,2-6,9-10H2,1H3,(H,24,28)(H2,23,25,26)
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110n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343377
PNG
(2-Amino-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]...)
Show SMILES COCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2CN(Cc12)C(=O)NC1CCC1
Show InChI InChI=1S/C20H23Cl2N5O3/c1-29-5-6-30-16-8-11(21)7-14(22)17(16)18-13-9-27(10-15(13)25-19(23)26-18)20(28)24-12-3-2-4-12/h7-8,12H,2-6,9-10H2,1H3,(H,24,28)(H2,23,25,26)
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120n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343364
PNG
(4-[2-Chloro-6-(4,4,4-trifluoro-butoxy)-phenyl]-6-m...)
Show SMILES Cc1cc(nc(N)n1)-c1c(Cl)cccc1OCCCC(F)(F)F
Show InChI InChI=1S/C15H15ClF3N3O/c1-9-8-11(22-14(20)21-9)13-10(16)4-2-5-12(13)23-7-3-6-15(17,18)19/h2,4-5,8H,3,6-7H2,1H3,(H2,20,21,22)
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130n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343376
PNG
(2-Amino-4-[2,4-dichloro-6-(3-hydroxypropoxy)phenyl...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCO)C(=O)NC1CCC1
Show InChI InChI=1S/C20H23Cl2N5O3/c21-11-7-14(22)17(16(8-11)30-6-2-5-28)18-13-9-27(10-15(13)25-19(23)26-18)20(29)24-12-3-1-4-12/h7-8,12,28H,1-6,9-10H2,(H,24,29)(H2,23,25,26)
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190n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343379
PNG
(2-Amino-4-[2,4-dichloro-6-(2-ethylamino-ethoxy)-ph...)
Show SMILES CCNCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2CN(Cc12)C(=O)NC1CCC1
Show InChI InChI=1S/C21H26Cl2N6O2/c1-2-25-6-7-31-17-9-12(22)8-15(23)18(17)19-14-10-29(11-16(14)27-20(24)28-19)21(30)26-13-4-3-5-13/h8-9,13,25H,2-7,10-11H2,1H3,(H,26,30)(H2,24,27,28)
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250n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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300n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Tested for the binding affinity against thrombin


Bioorg Med Chem Lett 12: 1651-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00239-1
BindingDB Entry DOI: 10.7270/Q2VT1RFZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343375
PNG
(2-Amino-4-[2,4-dichloro-6-(3-cyano-3,3-dimethylpro...)
Show SMILES CC(C)(CCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2CN(Cc12)C(=O)NC1CCC1)C#N
Show InChI InChI=1S/C23H26Cl2N6O2/c1-23(2,12-26)6-7-33-18-9-13(24)8-16(25)19(18)20-15-10-31(11-17(15)29-21(27)30-20)22(32)28-14-4-3-5-14/h8-9,14H,3-7,10-11H2,1-2H3,(H,28,32)(H2,27,29,30)
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300n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343362
PNG
(4-(2-chloro-6-methoxyphenyl)-6-methylpyrimidin-2-a...)
Show SMILES COc1cccc(Cl)c1-c1cc(C)nc(N)n1
Show InChI InChI=1S/C12H12ClN3O/c1-7-6-9(16-12(14)15-7)11-8(13)4-3-5-10(11)17-2/h3-6H,1-2H3,(H2,14,15,16)
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700n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343360
PNG
(4-Chloro-6-(2-methoxyphenyl)-pyrimidin-2-ylamine |...)
Show SMILES COc1ccccc1-c1cc(Cl)nc(N)n1
Show InChI InChI=1S/C11H10ClN3O/c1-16-9-5-3-2-4-7(9)8-6-10(12)15-11(13)14-8/h2-6H,1H3,(H2,13,14,15)
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1.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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