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Compile Data Set for Download or QSAR

Found 66 hits with Last Name = 'white' and Initial = 'pw'   
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
HCV NS3 Proteinase


(Hepatitis C virus)
BDBM92407
PNG
(BI201335)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1 |r|
Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21?,23-,27?,32-,40-/m1/s1
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0.530n/an/an/an/a 0.000440 8.50E+58.0n/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
Kinetic analysis of NS3 inhibitor binding experiment were performed using the KinTek stopped flow instrument (SF-2005; excitation, 325 nm; and emissi...


J Biol Chem 286: 11434-43 (2011)


Article DOI: 10.1074/jbc.M110.211417
BindingDB Entry DOI: 10.7270/Q2WM1C0T
More data for this
Ligand-Target Pair
NS3 Protease


(Hepatitis C Virus)
BDBM92407
PNG
(BI201335)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1 |r|
Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21?,23-,27?,32-,40-/m1/s1
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0.970n/an/an/an/a 0.000530 5.40E+58.0n/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
Kinetic analysis of NS3 inhibitor binding experiment were performed using the KinTek stopped flow instrument (SF-2005; excitation, 325 nm; and emissi...


J Biol Chem 286: 11434-43 (2011)


Article DOI: 10.1074/jbc.M110.211417
BindingDB Entry DOI: 10.7270/Q2WM1C0T
More data for this
Ligand-Target Pair
HCV NS3 Proteinase


(Hepatitis C virus)
BDBM92408
PNG
(NS3 protease inhibitor, analog 1)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1)-c1csc(NC(=O)C(C)C)n1 |r|
Show InChI InChI=1S/C40H50N6O9S/c1-8-22-18-40(22,36(50)51)45-34(48)30-16-25(19-46(30)35(49)32(39(4,5)6)43-38(52)55-23-11-9-10-12-23)54-31-17-28(41-27-15-24(53-7)13-14-26(27)31)29-20-56-37(42-29)44-33(47)21(2)3/h8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,43,52)(H,45,48)(H,50,51)(H,42,44,47)/t22?,25-,30?,32-,40-/m1/s1
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1.89n/an/an/an/a 0.00220 1.10E+68.0n/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
Kinetic analysis of NS3 inhibitor binding experiment were performed using the KinTek stopped flow instrument (SF-2005; excitation, 325 nm; and emissi...


J Biol Chem 286: 11434-43 (2011)


Article DOI: 10.1074/jbc.M110.211417
BindingDB Entry DOI: 10.7270/Q2WM1C0T
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137912
PNG
((Biphenyl-4-sulfinyl)-acetic acid | (Biphenyl-4-su...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C14H12O4S/c15-14(16)10-19(17,18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
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2.00E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137910
PNG
(CHEMBL434551 | [3'-(naphthalene-1-yl-methylcarbamo...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1cccc(c1)C(=O)NCc1cccc2ccccc12
Show InChI InChI=1S/C26H21NO5S/c28-25(29)17-33(31,32)23-13-11-18(12-14-23)20-7-4-8-21(15-20)26(30)27-16-22-9-3-6-19-5-1-2-10-24(19)22/h1-15H,16-17H2,(H,27,30)(H,28,29)
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n/an/a 4.30n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137910
PNG
(CHEMBL434551 | [3'-(naphthalene-1-yl-methylcarbamo...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1cccc(c1)C(=O)NCc1cccc2ccccc12
Show InChI InChI=1S/C26H21NO5S/c28-25(29)17-33(31,32)23-13-11-18(12-14-23)20-7-4-8-21(15-20)26(30)27-16-22-9-3-6-19-5-1-2-10-24(19)22/h1-15H,16-17H2,(H,27,30)(H,28,29)
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n/an/a 4.30n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137889
PNG
(CHEMBL176784 | [3'-(1-(R)-naphthalene-1-yl-ethylca...)
Show SMILES C[C@@H](NC(=O)c1cccc(c1)-c1ccc(cc1)S(=O)(=O)CC(O)=O)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C27H23NO5S/c1-18(24-11-5-7-20-6-2-3-10-25(20)24)28-27(31)22-9-4-8-21(16-22)19-12-14-23(15-13-19)34(32,33)17-26(29)30/h2-16,18H,17H2,1H3,(H,28,31)(H,29,30)/t18-/m1/s1
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n/an/a 4.5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137901
PNG
(CHEMBL175099 | [3'-(2,3-dimethyl-benzylcarbamoyl)-...)
Show SMILES Cc1cccc(CNC(=O)c2cccc(c2)-c2ccc(cc2)S(=O)(=O)CC(O)=O)c1C
Show InChI InChI=1S/C24H23NO5S/c1-16-5-3-8-21(17(16)2)14-25-24(28)20-7-4-6-19(13-20)18-9-11-22(12-10-18)31(29,30)15-23(26)27/h3-13H,14-15H2,1-2H3,(H,25,28)(H,26,27)
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n/an/a 9.20n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137919
PNG
(CHEMBL174279 | [3'-((S)-Indan-1-ylcarbamoylmethyl)...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1cccc(CC(=O)N[C@H]2CCc3ccccc23)c1
Show InChI InChI=1S/C25H23NO5S/c27-24(26-23-13-10-19-5-1-2-7-22(19)23)15-17-4-3-6-20(14-17)18-8-11-21(12-9-18)32(30,31)16-25(28)29/h1-9,11-12,14,23H,10,13,15-16H2,(H,26,27)(H,28,29)/t23-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137899
PNG
(CHEMBL175280 | [3'-(3-methyl-benzylcarbamoyl)-biph...)
Show SMILES Cc1cccc(CNC(=O)c2cccc(c2)-c2ccc(cc2)S(=O)(=O)CC(O)=O)c1
Show InChI InChI=1S/C23H21NO5S/c1-16-4-2-5-17(12-16)14-24-23(27)20-7-3-6-19(13-20)18-8-10-21(11-9-18)30(28,29)15-22(25)26/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26)
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n/an/a 27n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137891
PNG
(CHEMBL368080 | [3'-(2-methyl-benzylcarbamoyl)-biph...)
Show SMILES Cc1ccccc1CNC(=O)c1cccc(c1)-c1ccc(cc1)S(=O)(=O)CC(O)=O
Show InChI InChI=1S/C23H21NO5S/c1-16-5-2-3-6-20(16)14-24-23(27)19-8-4-7-18(13-19)17-9-11-21(12-10-17)30(28,29)15-22(25)26/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26)
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n/an/a 32n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137925
PNG
(CHEMBL368100 | [3'-((R)-1-Phenyl-ethylcarbamoyl)-b...)
Show SMILES C[C@@H](NC(=O)c1cccc(c1)-c1ccc(cc1)S(=O)(=O)CC(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C23H21NO5S/c1-16(17-6-3-2-4-7-17)24-23(27)20-9-5-8-19(14-20)18-10-12-21(13-11-18)30(28,29)15-22(25)26/h2-14,16H,15H2,1H3,(H,24,27)(H,25,26)/t16-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137921
PNG
((3'-Benzylcarbamoyl-biphenyl-4-sulfonyl)-acetic ac...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1cccc(c1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C22H19NO5S/c24-21(25)15-29(27,28)20-11-9-17(10-12-20)18-7-4-8-19(13-18)22(26)23-14-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,23,26)(H,24,25)
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n/an/a 87n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137928
PNG
(CHEMBL172893 | {3'-[((S)-1-Phenyl-ethylcarbamoyl)-...)
Show SMILES C[C@H](NC(=O)Cc1cccc(c1)-c1ccc(cc1)S(=O)(=O)CC(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C24H23NO5S/c1-17(19-7-3-2-4-8-19)25-23(26)15-18-6-5-9-21(14-18)20-10-12-22(13-11-20)31(29,30)16-24(27)28/h2-14,17H,15-16H2,1H3,(H,25,26)(H,27,28)/t17-/m0/s1
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n/an/a 87n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137897
PNG
((3'-Phenylcarbamoylmethyl-biphenyl-4-sulfonyl)-ace...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1cccc(CC(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C22H19NO5S/c24-21(23-19-7-2-1-3-8-19)14-16-5-4-6-18(13-16)17-9-11-20(12-10-17)29(27,28)15-22(25)26/h1-13H,14-15H2,(H,23,24)(H,25,26)
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n/an/a 110n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137917
PNG
((4'-Phenylcarbamoylmethyl-biphenyl-4-sulfonyl)-ace...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1ccc(CC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C22H19NO5S/c24-21(23-19-4-2-1-3-5-19)14-16-6-8-17(9-7-16)18-10-12-20(13-11-18)29(27,28)15-22(25)26/h1-13H,14-15H2,(H,23,24)(H,25,26)
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n/an/a 160n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137883
PNG
(CHEMBL368567 | [3'-(Benzylcarbamoyl-methyl)-biphen...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1cccc(CC(=O)NCc2ccccc2)c1
Show InChI InChI=1S/C23H21NO5S/c25-22(24-15-17-5-2-1-3-6-17)14-18-7-4-8-20(13-18)19-9-11-21(12-10-19)30(28,29)16-23(26)27/h1-13H,14-16H2,(H,24,25)(H,26,27)
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n/an/a 300n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137886
PNG
(CHEMBL175036 | {3'-[((R)-1-Phenyl-ethylcarbamoyl)-...)
Show SMILES C[C@@H](NC(=O)Cc1cccc(c1)-c1ccc(cc1)S(=O)(=O)CC(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C24H23NO5S/c1-17(19-7-3-2-4-8-19)25-23(26)15-18-6-5-9-21(14-18)20-10-12-22(13-11-20)31(29,30)16-24(27)28/h2-14,17H,15-16H2,1H3,(H,25,26)(H,27,28)/t17-/m1/s1
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n/an/a 320n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137898
PNG
((4'-Benzylcarbamoylmethyl-biphenyl-4-sulfonyl)-ace...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1ccc(CC(=O)NCc2ccccc2)cc1
Show InChI InChI=1S/C23H21NO5S/c25-22(24-15-18-4-2-1-3-5-18)14-17-6-8-19(9-7-17)20-10-12-21(13-11-20)30(28,29)16-23(26)27/h1-13H,14-16H2,(H,24,25)(H,26,27)
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137924
PNG
((3'-Phenylcarbamoyl-biphenyl-4-sulfonyl)-acetic ac...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1cccc(c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H17NO5S/c23-20(24)14-28(26,27)19-11-9-15(10-12-19)16-5-4-6-17(13-16)21(25)22-18-7-2-1-3-8-18/h1-13H,14H2,(H,22,25)(H,23,24)
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n/an/a 420n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137915
PNG
((4'-Benzylcarbamoyl-biphenyl-4-sulfonyl)-acetic ac...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C22H19NO5S/c24-21(25)15-29(27,28)20-12-10-18(11-13-20)17-6-8-19(9-7-17)22(26)23-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,23,26)(H,24,25)
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n/an/a 510n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137895
PNG
(4'-Nitromethanesulfonyl-biphenyl-3-carboxylic acid...)
Show SMILES [O-][N+](=O)CS(=O)(=O)c1ccc(cc1)-c1cccc(c1)C(=O)NCc1cccc2ccccc12
Show InChI InChI=1S/C25H20N2O5S/c28-25(26-16-22-9-3-6-19-5-1-2-10-24(19)22)21-8-4-7-20(15-21)18-11-13-23(14-12-18)33(31,32)17-27(29)30/h1-15H,16-17H2,(H,26,28)
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n/an/a 630n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50326056
PNG
((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |r|
Show InChI InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1
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n/an/a 680n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 60 mins fluorescence assay


Antimicrob Agents Chemother 54: 4611-8 (2010)


Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137884
PNG
((1,1-Difluoro-2-{3'-[(naphthalen-1-ylmethyl)-carba...)
Show SMILES OP(O)(=O)C(F)(F)C(=O)c1ccc(cc1)-c1cccc(c1)C(=O)NCc1cccc2ccccc12
Show InChI InChI=1S/C26H20F2NO5P/c27-26(28,35(32,33)34)24(30)19-13-11-17(12-14-19)20-7-4-8-21(15-20)25(31)29-16-22-9-3-6-18-5-1-2-10-23(18)22/h1-15H,16H2,(H,29,31)(H2,32,33,34)
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n/an/a 740n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137927
PNG
((4'-Dibenzylcarbamoyl-biphenyl-4-sulfonyl)-acetic ...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C29H25NO5S/c31-28(32)21-36(34,35)27-17-15-25(16-18-27)24-11-13-26(14-12-24)29(33)30(19-22-7-3-1-4-8-22)20-23-9-5-2-6-10-23/h1-18H,19-21H2,(H,31,32)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137890
PNG
((4'-Methoxy-biphenyl-4-sulfonyl)-acetic acid | CHE...)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)CC(O)=O
Show InChI InChI=1S/C15H14O5S/c1-20-13-6-2-11(3-7-13)12-4-8-14(9-5-12)21(18,19)10-15(16)17/h2-9H,10H2,1H3,(H,16,17)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137916
PNG
((4'-Phenylcarbamoyl-biphenyl-4-sulfonyl)-acetic ac...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H17NO5S/c23-20(24)14-28(26,27)19-12-10-16(11-13-19)15-6-8-17(9-7-15)21(25)22-18-4-2-1-3-5-18/h1-13H,14H2,(H,22,25)(H,23,24)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137908
PNG
((4-Benzo[1,3]dioxol-5-yl-benzenesulfonyl)-acetic a...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C15H12O6S/c16-15(17)8-22(18,19)12-4-1-10(2-5-12)11-3-6-13-14(7-11)21-9-20-13/h1-7H,8-9H2,(H,16,17)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137904
PNG
(CHEMBL367131 | [3'-((S)-1-Phenyl-ethylcarbamoyl)-b...)
Show SMILES C[C@H](NC(=O)c1cccc(c1)-c1ccc(cc1)S(=O)(=O)CC(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C23H21NO5S/c1-16(17-6-3-2-4-7-17)24-23(27)20-9-5-8-19(14-20)18-10-12-21(13-11-18)30(28,29)15-22(25)26/h2-14,16H,15H2,1H3,(H,24,27)(H,25,26)/t16-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137909
PNG
(CHEMBL439656 | {4'-[(2-Acetylamino-ethylcarbamoyl)...)
Show SMILES CC(=O)NCCNC(=O)Cc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)CC(O)=O
Show InChI InChI=1S/C20H22N2O6S/c1-14(23)21-10-11-22-19(24)12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)29(27,28)13-20(25)26/h2-9H,10-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137912
PNG
((Biphenyl-4-sulfinyl)-acetic acid | (Biphenyl-4-su...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C14H12O4S/c15-14(16)10-19(17,18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50326056
PNG
((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |r|
Show InChI InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CatB after 60 mins fluorescence assay


Antimicrob Agents Chemother 54: 4611-8 (2010)


Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7
More data for this
Ligand-Target Pair
Sterol O-acyltransferase, Soat


(Rattus norvegicus)
BDBM50336545
PNG
((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1 |r|
Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rat hapatic, acyl coA cholesterol acetyltransferase


Antimicrob Agents Chemother 54: 4611-8 (2010)


Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137882
PNG
(CHEMBL368466 | [4'-(Piperidine-1-carbonyl)-bipheny...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)N1CCCCC1
Show InChI InChI=1S/C20H21NO5S/c22-19(23)14-27(25,26)18-10-8-16(9-11-18)15-4-6-17(7-5-15)20(24)21-12-2-1-3-13-21/h4-11H,1-3,12-14H2,(H,22,23)
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n/an/a 3.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137922
PNG
((3'-Methoxy-biphenyl-4-sulfonyl)-acetic acid | CHE...)
Show SMILES COc1cccc(c1)-c1ccc(cc1)S(=O)(=O)CC(O)=O
Show InChI InChI=1S/C15H14O5S/c1-20-13-4-2-3-12(9-13)11-5-7-14(8-6-11)21(18,19)10-15(16)17/h2-9H,10H2,1H3,(H,16,17)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137923
PNG
((4'-Methyl-phenylcarbamoyl-biphenyl-4-sulfonyl)-ac...)
Show SMILES CN(C(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)CC(O)=O)c1ccccc1
Show InChI InChI=1S/C22H19NO5S/c1-23(19-5-3-2-4-6-19)22(26)18-9-7-16(8-10-18)17-11-13-20(14-12-17)29(27,28)15-21(24)25/h2-14H,15H2,1H3,(H,24,25)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137931
PNG
((4-Naphthalen-1-yl-benzenesulfonyl)-acetic acid | ...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1cccc2ccccc12
Show InChI InChI=1S/C18H14O4S/c19-18(20)12-23(21,22)15-10-8-14(9-11-15)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H,12H2,(H,19,20)
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n/an/a 5.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM12311
PNG
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
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n/an/a 6.20E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CatB after 60 mins fluorescence assay


Antimicrob Agents Chemother 54: 4611-8 (2010)


Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137911
PNG
((Biphenyl-4-sulfonyl)-fluoro-acetic acid | CHEMBL1...)
Show SMILES OC(=O)C(F)S(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C14H11FO4S/c15-13(14(16)17)20(18,19)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)
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n/an/a 6.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP2B-alpha catalytic subunit


(Homo sapiens (Human))
BDBM50336545
PNG
((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1 |r|
Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human PP2B


Antimicrob Agents Chemother 54: 4611-8 (2010)


Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137905
PNG
(2-(Biphenyl-4-sulfonyl)-propionic acid | CHEMBL175...)
Show SMILES CC(C(O)=O)S(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C15H14O4S/c1-11(15(16)17)20(18,19)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,16,17)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM12311
PNG
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 60 mins fluorescence assay


Antimicrob Agents Chemother 54: 4611-8 (2010)


Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137900
PNG
((4-Thiazol-2-yl-benzenesulfonyl)-acetic acid | CHE...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1nccs1
Show InChI InChI=1S/C11H9NO4S2/c13-10(14)7-18(15,16)9-3-1-8(2-4-9)11-12-5-6-17-11/h1-6H,7H2,(H,13,14)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137893
PNG
(CHEMBL174590 | [3'-(Morpholine-4-carbonyl)-bipheny...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1cccc(c1)C(=O)N1CCOCC1
Show InChI InChI=1S/C19H19NO6S/c21-18(22)13-27(24,25)17-6-4-14(5-7-17)15-2-1-3-16(12-15)19(23)20-8-10-26-11-9-20/h1-7,12H,8-11,13H2,(H,21,22)
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n/an/a 2.20E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50336545
PNG
((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1 |r|
Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CatB after 60 mins fluorescence assay


Antimicrob Agents Chemother 54: 4611-8 (2010)


Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50336545
PNG
((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1 |r|
Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 60 mins fluorescence assay


Antimicrob Agents Chemother 54: 4611-8 (2010)


Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137888
PNG
(CHEMBL368316 | [4-(2-Methyl-thiazol-4-yl)-benzenes...)
Show SMILES Cc1nc(cs1)-c1ccc(cc1)S(=O)(=O)CC(O)=O
Show InChI InChI=1S/C12H11NO4S2/c1-8-13-11(6-18-8)9-2-4-10(5-3-9)19(16,17)7-12(14)15/h2-6H,7H2,1H3,(H,14,15)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Cathepsin E


(Mus musculus)
BDBM50336545
PNG
((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1 |r|
Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant cathepsin E by fluorimetry


Antimicrob Agents Chemother 54: 4611-8 (2010)


Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137929
PNG
((Biphenyl-4-sulfinyl)-acetic acid | (Biphenyl-4-su...)
Show SMILES OP(O)(=O)CS(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C13H13O5PS/c14-19(15,16)10-20(17,18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H2,14,15,16)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137894
PNG
((Biphenyl-4-sulfonyl)-methanesulfonic acid | (Biph...)
Show SMILES OS(=O)(=O)CS(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C13H12O5S2/c14-19(15,10-20(16,17)18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17,18)
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n/an/a 3.20E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
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