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Compile Data Set for Download or QSAR

Found 1020 hits with Last Name = 'kadow' and Initial = 'jf'   
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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM13934
PNG
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease activity

J Med Chem 62: 3553-3574 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307542
PNG
(5-(3-((2-(1,2,4-Oxadiazol-3-yl)propan-2-yl)carbamo...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1ccc(OC)c(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C31H29FN4O6/c1-6-40-24-15-25-21(26(29(38)33-4)27(42-25)17-7-10-19(32)11-8-17)14-20(24)18-9-12-23(39-5)22(13-18)28(37)35-31(2,3)30-34-16-41-36-30/h7-16H,6H2,1-5H3,(H,33,38)(H,35,37)
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n/an/a 0.603n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307547
PNG
(BDBM307549 | N-(2-(1,2,4-oxadiazol-3-yl)propan-2-y...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1cnc(OC)c(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H28FN5O6/c1-6-40-22-13-23-20(24(27(38)32-4)25(42-23)16-7-9-18(31)10-8-16)12-19(22)17-11-21(28(39-5)33-14-17)26(37)35-30(2,3)29-34-15-41-36-29/h7-15H,6H2,1-5H3,(H,32,38)(H,35,37)
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n/an/a 1.52n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307550
PNG
(N-(2-cyanopropan-2-yl)-5-(6-ethoxy-2-(4-fluorophen...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1cnc(OC)c(c1)C(=O)NC(C)(C)C#N)-c1ccc(F)cc1
Show InChI InChI=1S/C29H27FN4O5/c1-6-38-22-13-23-20(24(27(36)32-4)25(39-23)16-7-9-18(30)10-8-16)12-19(22)17-11-21(28(37-5)33-14-17)26(35)34-29(2,3)15-31/h7-14H,6H2,1-5H3,(H,32,36)(H,34,35)
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n/an/a 1.84n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307545
PNG
(6-Ethoxy-2-(4-fluorophenyl)-5-(4-methoxy-3-((1-(py...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1ccc(OC)c(c1)C(=O)NC1(CC1)c1ncccn1)-c1ccc(F)cc1
Show InChI InChI=1S/C33H29FN4O5/c1-4-42-26-18-27-23(28(31(40)35-2)29(43-27)19-6-9-21(34)10-7-19)17-22(26)20-8-11-25(41-3)24(16-20)30(39)38-33(12-13-33)32-36-14-5-15-37-32/h5-11,14-18H,4,12-13H2,1-3H3,(H,35,40)(H,38,39)
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n/an/a 1.89n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307566
PNG
(5-(3-((2-(1,2,4-thiadiazol-3-yl)propan-2-yl)carbam...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1ccc(OC)c(c1)C(=O)NC(C)(C)c1ncsn1)-c1ccc(F)cc1
Show InChI InChI=1S/C31H29FN4O5S/c1-6-40-24-15-25-21(26(29(38)33-4)27(41-25)17-7-10-19(32)11-8-17)14-20(24)18-9-12-23(39-5)22(13-18)28(37)35-31(2,3)30-34-16-42-36-30/h7-16H,6H2,1-5H3,(H,33,38)(H,35,37)
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n/an/a 2.04n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307561
PNG
(5-(3-((2-cyanopropan-2-yl)carbamoyl)-4-(methoxy-d3...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1ccc(OC)c(c1)C(=O)NC(C)(C)C#N)-c1ccc(F)cc1
Show InChI InChI=1S/C30H28FN3O5/c1-6-38-24-15-25-21(26(29(36)33-4)27(39-25)17-7-10-19(31)11-8-17)14-20(24)18-9-12-23(37-5)22(13-18)28(35)34-30(2,3)16-32/h7-15H,6H2,1-5H3,(H,33,36)(H,34,35)
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n/an/a 2.04n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM149222
PNG
(US8962651, 4)
Show SMILES CNC(=O)c1c(oc2nc(CCC(F)(F)F)c(cc12)-c1cccc(c1)C(=O)NC1(CCC1)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C31H25F4N5O4/c1-36-27(42)24-22-15-21(18-4-2-5-19(14-18)26(41)39-30(11-3-12-30)29-37-16-43-40-29)23(10-13-31(33,34)35)38-28(22)44-25(24)17-6-8-20(32)9-7-17/h2,4-9,14-16H,3,10-13H2,1H3,(H,36,42)(H,39,41)
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n/an/a 2.05n/an/an/an/a7.525



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...

US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307542
PNG
(5-(3-((2-(1,2,4-Oxadiazol-3-yl)propan-2-yl)carbamo...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1ccc(OC)c(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C31H29FN4O6/c1-6-40-24-15-25-21(26(29(38)33-4)27(42-25)17-7-10-19(32)11-8-17)14-20(24)18-9-12-23(39-5)22(13-18)28(37)35-31(2,3)30-34-16-41-36-30/h7-16H,6H2,1-5H3,(H,33,38)(H,35,37)
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n/an/a 2.22n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM149221
PNG
(US8962651, 1)
Show SMILES CNC(=O)c1c(oc2nc(CCC(F)(F)F)c(cc12)-c1cccc(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H25F4N5O4/c1-29(2,28-36-15-42-39-28)38-25(40)18-6-4-5-17(13-18)20-14-21-23(26(41)35-3)24(16-7-9-19(31)10-8-16)43-27(21)37-22(20)11-12-30(32,33)34/h4-10,13-15H,11-12H2,1-3H3,(H,35,41)(H,38,40)
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n/an/a 2.32n/an/an/an/a7.525



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...

US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM47174
PNG
(US8962651, 17)
Show SMILES CNC(=O)c1c(oc2nc(CCC(F)(F)F)c(cc12)-c1cnc(OC)c(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H26F4N6O5/c1-29(2,28-37-14-44-40-28)39-24(41)20-11-16(13-36-26(20)43-4)18-12-19-22(25(42)35-3)23(15-5-7-17(31)8-6-15)45-27(19)38-21(18)9-10-30(32,33)34/h5-8,11-14H,9-10H2,1-4H3,(H,35,42)(H,39,41)
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n/an/a 2.40n/an/an/an/a7.525



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...

US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307558
PNG
(5-(3-((2-(1,2,4-oxadiazol-3-yl)propan-2-yl)carbamo...)
Show SMILES CCCOc1cc2oc(c(C(=O)NC)c2cc1-c1ccc(OC)c(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H31FN4O6/c1-6-13-41-25-16-26-22(27(30(39)34-4)28(43-26)18-7-10-20(33)11-8-18)15-21(25)19-9-12-24(40-5)23(14-19)29(38)36-32(2,3)31-35-17-42-37-31/h7-12,14-17H,6,13H2,1-5H3,(H,34,39)(H,36,38)
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n/an/a 2.48n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307548
PNG
(N-(bicyclo[1.1.1]pentan-1-yl)-5-(6-ethoxy-2-(4-flu...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1cnc(OC)c(c1)C(=O)NC12CC11CC1C2)-c1ccc(F)cc1
Show InChI InChI=1S/C31H28FN3O5/c1-4-39-23-11-24-21(25(28(37)33-2)26(40-24)16-5-7-19(32)8-6-16)10-20(23)17-9-22(29(38-3)34-14-17)27(36)35-31-13-18-12-30(18,31)15-31/h5-11,14,18H,4,12-13,15H2,1-3H3,(H,33,37)(H,35,36)
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n/an/a 2.48n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307546
PNG
(5-(6-Ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1cnc(OC)c(c1)C(=O)NC1(CC1)c1ncccn1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H28FN5O5/c1-4-42-24-16-25-22(26(29(40)34-2)27(43-25)18-6-8-20(33)9-7-18)15-21(24)19-14-23(30(41-3)37-17-19)28(39)38-32(10-11-32)31-35-12-5-13-36-31/h5-9,12-17H,4,10-11H2,1-3H3,(H,34,40)(H,38,39)
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n/an/a 2.72n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307547
PNG
(BDBM307549 | N-(2-(1,2,4-oxadiazol-3-yl)propan-2-y...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1cnc(OC)c(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H28FN5O6/c1-6-40-22-13-23-20(24(27(38)32-4)25(42-23)16-7-9-18(31)10-8-16)12-19(22)17-11-21(28(39-5)33-14-17)26(37)35-30(2,3)29-34-15-41-36-29/h7-15H,6H2,1-5H3,(H,32,38)(H,35,37)
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n/an/a 2.73n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307551
PNG
(5-(3-((2-(1,2,4-oxadiazol-3-yl)propan-2-yl)carbamo...)
Show SMILES CNC(=O)c1c(oc2cc(OCC(F)(F)F)c(cc12)-c1ccc(OC)c(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C31H26F4N4O6/c1-30(2,29-37-15-44-39-29)38-27(40)21-11-17(7-10-22(21)42-4)19-12-20-24(13-23(19)43-14-31(33,34)35)45-26(25(20)28(41)36-3)16-5-8-18(32)9-6-16/h5-13,15H,14H2,1-4H3,(H,36,41)(H,38,40)
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n/an/a 2.83n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM149225
PNG
(US8962651, 9)
Show SMILES CNC(=O)c1c(oc2nc(CCC(F)(F)F)c(cc12)-c1cccc(c1)C(=O)NC(C)(C)c1nc(C)no1)-c1ccc(F)cc1
Show InChI InChI=1S/C31H27F4N5O4/c1-16-37-29(44-40-16)30(2,3)39-26(41)19-7-5-6-18(14-19)21-15-22-24(27(42)36-4)25(17-8-10-20(32)11-9-17)43-28(22)38-23(21)12-13-31(33,34)35/h5-11,14-15H,12-13H2,1-4H3,(H,36,42)(H,39,41)
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n/an/a 2.87n/an/an/an/a7.525



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...

US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307562
PNG
(5-(2-(4-Fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2...)
Show SMILES CNC(=O)c1c(oc2cc(OCC(F)(F)F)c(cc12)-c1cnc(OC)c(c1)C(=O)NC1(CC1)c1ncccn1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H25F4N5O5/c1-37-28(43)25-21-13-20(23(45-16-32(34,35)36)14-24(21)46-26(25)17-4-6-19(33)7-5-17)18-12-22(29(44-2)40-15-18)27(42)41-31(8-9-31)30-38-10-3-11-39-30/h3-7,10-15H,8-9,16H2,1-2H3,(H,37,43)(H,41,42)
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n/an/a 2.95n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307543
PNG
(5-(3-((2-Cyanopropan-2-yl)carbamoyl)phenyl)-2-(4-f...)
Show SMILES CNC(=O)c1c(oc2cc(OCC(F)(F)F)c(cc12)-c1cccc(c1)C(=O)NC(C)(C)C#N)-c1ccc(F)cc1
Show InChI InChI=1S/C29H23F4N3O4/c1-28(2,14-34)36-26(37)18-6-4-5-17(11-18)20-12-21-23(13-22(20)39-15-29(31,32)33)40-25(24(21)27(38)35-3)16-7-9-19(30)10-8-16/h4-13H,15H2,1-3H3,(H,35,38)(H,36,37)
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n/an/a 3.02n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307539
PNG
(5-(3-((2-(1,2,4-Oxadiazol-3-yl)propan-2-yl)carbamo...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1cccc(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H27FN4O5/c1-5-38-23-15-24-22(25(28(37)32-4)26(40-24)17-9-11-20(31)12-10-17)14-21(23)18-7-6-8-19(13-18)27(36)34-30(2,3)29-33-16-39-35-29/h6-16H,5H2,1-4H3,(H,32,37)(H,34,36)
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n/an/a 3.31n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM149227
PNG
(US8962651, 13)
Show SMILES CNC(=O)c1c(oc2nc(NCC(F)(F)F)c(cc12)-c1ccc(F)c(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C29H23F5N6O4/c1-28(2,27-37-13-43-40-27)39-24(41)18-10-15(6-9-20(18)31)17-11-19-21(25(42)35-3)22(14-4-7-16(30)8-5-14)44-26(19)38-23(17)36-12-29(32,33)34/h4-11,13H,12H2,1-3H3,(H,35,42)(H,36,38)(H,39,41)
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n/an/a 3.42n/an/an/an/a7.525



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...

US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307537
PNG
(5-(3-(Bicyclo[1.1.1]pentan-1-ylcarbamoyl)-4-fluoro...)
Show SMILES CNC(=O)c1c(oc2cc(OCC(F)(F)F)c(cc12)-c1ccc(F)c(c1)C(=O)NC12CC(C1)C2)-c1ccc(F)cc1
Show InChI InChI=1S/C30H23F5N2O4/c1-36-28(39)25-21-9-19(17-4-7-22(32)20(8-17)27(38)37-29-11-15(12-29)13-29)23(40-14-30(33,34)35)10-24(21)41-26(25)16-2-5-18(31)6-3-16/h2-10,15H,11-14H2,1H3,(H,36,39)(H,37,38)
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n/an/a 3.88n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307567
PNG
(5-(3-((2-(1,2,4-Oxadiazol-3-yl)propan-2-yl)carbamo...)
Show SMILES CNC(=O)c1c(oc2cc(OCCO)c(cc12)-c1ccc(OC)c(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C31H29FN4O7/c1-31(2,30-34-16-42-36-30)35-28(38)22-13-18(7-10-23(22)40-4)20-14-21-25(15-24(20)41-12-11-37)43-27(26(21)29(39)33-3)17-5-8-19(32)9-6-17/h5-10,13-16,37H,11-12H2,1-4H3,(H,33,39)(H,35,38)
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n/an/a 3.89n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50523567
PNG
(CHEMBL4522729)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](N)C(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C43H61N7O8/c1-27(2)34(44)39(53)58-33(32(24-28-16-12-11-13-17-28)46-37(51)35(42(3,4)5)47-40(54)56-9)26-50(49-38(52)36(43(6,7)8)48-41(55)57-10)25-29-19-21-30(22-20-29)31-18-14-15-23-45-31/h11-23,27,32-36H,24-26,44H2,1-10H3,(H,46,51)(H,47,54)(H,48,55)(H,49,52)/t32-,33-,34+,35+,36+/m0/s1
PDB

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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease activity

J Med Chem 62: 3553-3574 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50523568
PNG
(CHEMBL4447493)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)CN)C(C)(C)C |r|
Show InChI InChI=1S/C40H55N7O8/c1-39(2,3)33(44-37(51)53-7)35(49)43-30(22-26-14-10-9-11-15-26)31(55-32(48)23-41)25-47(46-36(50)34(40(4,5)6)45-38(52)54-8)24-27-17-19-28(20-18-27)29-16-12-13-21-42-29/h9-21,30-31,33-34H,22-25,41H2,1-8H3,(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t30-,31-,33+,34+/m0/s1
PDB

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TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease activity

J Med Chem 62: 3553-3574 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50523559
PNG
(CHEMBL4573907)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C47H61N7O8/c1-46(2,3)39(51-44(58)60-7)41(55)50-37(28-32-19-13-10-14-20-32)38(62-43(57)35(48)27-31-17-11-9-12-18-31)30-54(53-42(56)40(47(4,5)6)52-45(59)61-8)29-33-22-24-34(25-23-33)36-21-15-16-26-49-36/h9-26,35,37-40H,27-30,48H2,1-8H3,(H,50,55)(H,51,58)(H,52,59)(H,53,56)/t35-,37-,38-,39+,40+/m0/s1
PDB

UniProtKB/TrEMBL

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TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease activity

J Med Chem 62: 3553-3574 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50523569
PNG
(CHEMBL4463796)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)CN(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C42H59N7O8/c1-41(2,3)35(45-39(53)55-9)37(51)44-32(24-28-16-12-11-13-17-28)33(57-34(50)27-48(7)8)26-49(47-38(52)36(42(4,5)6)46-40(54)56-10)25-29-19-21-30(22-20-29)31-18-14-15-23-43-31/h11-23,32-33,35-36H,24-27H2,1-10H3,(H,44,51)(H,45,53)(H,46,54)(H,47,52)/t32-,33-,35+,36+/m0/s1
PDB

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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease activity

J Med Chem 62: 3553-3574 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50523558
PNG
(CHEMBL4460401)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37+,38-,39+,40+/m0/s1
PDB

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TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease activity

J Med Chem 62: 3553-3574 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50523560
PNG
(CHEMBL4300203)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)C(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C43H61N7O8/c1-27(2)34(44)39(53)58-33(32(24-28-16-12-11-13-17-28)46-37(51)35(42(3,4)5)47-40(54)56-9)26-50(49-38(52)36(43(6,7)8)48-41(55)57-10)25-29-19-21-30(22-20-29)31-18-14-15-23-45-31/h11-23,27,32-36H,24-26,44H2,1-10H3,(H,46,51)(H,47,54)(H,48,55)(H,49,52)/t32-,33-,34-,35+,36+/m0/s1
PDB

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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease activity

J Med Chem 62: 3553-3574 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50523561
PNG
(CHEMBL4437104)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37-,38-,39+,40+/m0/s1
PDB

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TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease activity

J Med Chem 62: 3553-3574 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50523562
PNG
(CHEMBL4474072)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37+,38+,39+,40+/m0/s1
PDB

UniProtKB/TrEMBL

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TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease activity

J Med Chem 62: 3553-3574 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50523563
PNG
(CHEMBL4554438)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37-,38+,39+,40+/m0/s1
PDB

UniProtKB/TrEMBL

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TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease activity

J Med Chem 62: 3553-3574 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50523564
PNG
(CHEMBL4525849)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](C)N)C(C)(C)C |r|
Show InChI InChI=1S/C41H57N7O8/c1-26(42)37(51)56-32(31(23-27-15-11-10-12-16-27)44-35(49)33(40(2,3)4)45-38(52)54-8)25-48(47-36(50)34(41(5,6)7)46-39(53)55-9)24-28-18-20-29(21-19-28)30-17-13-14-22-43-30/h10-22,26,31-34H,23-25,42H2,1-9H3,(H,44,49)(H,45,52)(H,46,53)(H,47,50)/t26-,31-,32-,33+,34+/m0/s1
PDB

UniProtKB/TrEMBL

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TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease activity

J Med Chem 62: 3553-3574 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50523565
PNG
(CHEMBL4542773)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](C)N)C(C)(C)C |r|
Show InChI InChI=1S/C41H57N7O8/c1-26(42)37(51)56-32(31(23-27-15-11-10-12-16-27)44-35(49)33(40(2,3)4)45-38(52)54-8)25-48(47-36(50)34(41(5,6)7)46-39(53)55-9)24-28-18-20-29(21-19-28)30-17-13-14-22-43-30/h10-22,26,31-34H,23-25,42H2,1-9H3,(H,44,49)(H,45,52)(H,46,53)(H,47,50)/t26-,31+,32+,33-,34-/m1/s1
PDB

UniProtKB/TrEMBL

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TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease activity

J Med Chem 62: 3553-3574 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50523566
PNG
(CHEMBL4574382)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](N)Cc1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C47H61N7O8/c1-46(2,3)39(51-44(58)60-7)41(55)50-37(28-32-19-13-10-14-20-32)38(62-43(57)35(48)27-31-17-11-9-12-18-31)30-54(53-42(56)40(47(4,5)6)52-45(59)61-8)29-33-22-24-34(25-23-33)36-21-15-16-26-49-36/h9-26,35,37-40H,27-30,48H2,1-8H3,(H,50,55)(H,51,58)(H,52,59)(H,53,56)/t35-,37+,38+,39-,40-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease activity

J Med Chem 62: 3553-3574 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM149223
PNG
(US8962651, 7)
Show SMILES CNC(=O)c1c(oc2nc(NCC(F)(F)F)c(cc12)-c1cccc(c1)C(=O)NC(C)(C)c1nc(C)no1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H26F4N6O4/c1-15-37-28(44-40-15)29(2,3)39-25(41)18-7-5-6-17(12-18)20-13-21-22(26(42)35-4)23(16-8-10-19(31)11-9-16)43-27(21)38-24(20)36-14-30(32,33)34/h5-13H,14H2,1-4H3,(H,35,42)(H,36,38)(H,39,41)
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n/an/a 4.13n/an/an/an/a7.525



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...

US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307535
PNG
(2-(4-Fluorophenyl)-5-(4-methoxy-3-((1-(pyrimidin-2...)
Show SMILES CNC(=O)c1c(oc2cc(OCC(F)(F)F)c(cc12)-c1ccc(OC)c(c1)C(=O)NC1(CC1)c1ncccn1)-c1ccc(F)cc1
Show InChI InChI=1S/C33H26F4N4O5/c1-38-30(43)27-22-15-21(25(45-17-33(35,36)37)16-26(22)46-28(27)18-4-7-20(34)8-5-18)19-6-9-24(44-2)23(14-19)29(42)41-32(10-11-32)31-39-12-3-13-40-31/h3-9,12-16H,10-11,17H2,1-2H3,(H,38,43)(H,41,42)
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n/an/a 4.15n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9273
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-3-hydroxy-4-[(4-methox...)
Show SMILES [H][C@@]1(CCOC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C26H36N2O7S/c1-19(2)16-28(36(31,32)23-11-9-21(33-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)27-26(30)35-22-13-14-34-18-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t22-,24-,25+/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307552
PNG
(5-(3-((2-(1,2,4-Oxadiazol-3-yl)propan-2-yl)carbamo...)
Show SMILES CNC(=O)c1c(oc2cc(OCC(F)F)c(cc12)-c1cccc(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H25F3N4O5/c1-30(2,29-35-15-41-37-29)36-27(38)18-6-4-5-17(11-18)20-12-21-23(13-22(20)40-14-24(32)33)42-26(25(21)28(39)34-3)16-7-9-19(31)10-8-16/h4-13,15,24H,14H2,1-3H3,(H,34,39)(H,36,38)
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n/an/a 4.20n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307538
PNG
(5-(3-(Bicyclo[1.1.1]pentan-1-ylcarbamoyl)phenyl)-6...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1cccc(c1)C(=O)NC12CC(C1)C2)-c1ccc(F)cc1
Show InChI InChI=1S/C30H27FN2O4/c1-3-36-24-13-25-23(26(29(35)32-2)27(37-25)18-7-9-21(31)10-8-18)12-22(24)19-5-4-6-20(11-19)28(34)33-30-14-17(15-30)16-30/h4-13,17H,3,14-16H2,1-2H3,(H,32,35)(H,33,34)
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n/an/a 4.30n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307536
PNG
(5-(4-Fluoro-3-((1-(pyrimidin-2-yl)cyclopropyl)carb...)
Show SMILES CNC(=O)c1c(oc2cc(OCC(F)(F)F)c(cc12)-c1ccc(F)c(c1)C(=O)NC1(CC1)c1ncccn1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H23F5N4O4/c1-38-29(43)26-22-14-20(24(44-16-32(35,36)37)15-25(22)45-27(26)17-3-6-19(33)7-4-17)18-5-8-23(34)21(13-18)28(42)41-31(9-10-31)30-39-11-2-12-40-30/h2-8,11-15H,9-10,16H2,1H3,(H,38,43)(H,41,42)
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n/an/a 4.38n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307554
PNG
(5-(3-((2-(1,2,4-oxadiazol-3-yl)propan-2-yl)carbamo...)
Show SMILES CNC(=O)c1c(oc2cc(OCC(F)(F)F)c(cc12)-c1cccc(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H24F4N4O5/c1-29(2,28-36-15-42-38-28)37-26(39)18-6-4-5-17(11-18)20-12-21-23(13-22(20)41-14-30(32,33)34)43-25(24(21)27(40)35-3)16-7-9-19(31)10-8-16/h4-13,15H,14H2,1-3H3,(H,35,40)(H,37,39)
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n/an/a 4.49n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307553
PNG
(6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl...)
Show SMILES CNC(=O)c1c(oc2cc(OCC(F)F)c(cc12)-c1cccc(c1)C(=O)NC1(CC1)c1ncccn1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H25F3N4O4/c1-36-30(41)27-23-15-22(24(42-17-26(34)35)16-25(23)43-28(27)18-6-8-21(33)9-7-18)19-4-2-5-20(14-19)29(40)39-32(10-11-32)31-37-12-3-13-38-31/h2-9,12-16,26H,10-11,17H2,1H3,(H,36,41)(H,39,40)
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n/an/a 4.54n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM149224
PNG
(US8962651, 8)
Show SMILES CNC(=O)c1c(oc2nc(NCC(F)(F)F)c(cc12)-c1cccc(c1)C(=O)NC1(CC1)c1nc(C)no1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H24F4N6O4/c1-15-37-28(44-40-15)29(10-11-29)39-25(41)18-5-3-4-17(12-18)20-13-21-22(26(42)35-2)23(16-6-8-19(31)9-7-16)43-27(21)38-24(20)36-14-30(32,33)34/h3-9,12-13H,10-11,14H2,1-2H3,(H,35,42)(H,36,38)(H,39,41)
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n/an/a 4.80n/an/an/an/a7.525



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...

US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307541
PNG
(5-(3-((1-Cyanocyclopropyl)carbamoyl)phenyl)-2-(4-f...)
Show SMILES CNC(=O)c1c(oc2cc(OCC(F)(F)F)c(cc12)-c1cccc(c1)C(=O)NC1(CC1)C#N)-c1ccc(F)cc1
Show InChI InChI=1S/C29H21F4N3O4/c1-35-27(38)24-21-12-20(17-3-2-4-18(11-17)26(37)36-28(14-34)9-10-28)22(39-15-29(31,32)33)13-23(21)40-25(24)16-5-7-19(30)8-6-16/h2-8,11-13H,9-10,15H2,1H3,(H,35,38)(H,36,37)
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n/an/a 4.97n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307539
PNG
(5-(3-((2-(1,2,4-Oxadiazol-3-yl)propan-2-yl)carbamo...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1cccc(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H27FN4O5/c1-5-38-23-15-24-22(25(28(37)32-4)26(40-24)17-9-11-20(31)12-10-17)14-21(23)18-7-6-8-19(13-18)27(36)34-30(2,3)29-33-16-39-35-29/h6-16H,5H2,1-4H3,(H,32,37)(H,34,36)
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n/an/a 5.05n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307540
PNG
(6-Ethoxy-2-(4-fluorophenyl)-N-methyl-5-(3-((1-(pyr...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1cccc(c1)C(=O)NC1(CC1)c1ncccn1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H27FN4O4/c1-3-40-25-18-26-24(27(30(39)34-2)28(41-26)19-8-10-22(33)11-9-19)17-23(25)20-6-4-7-21(16-20)29(38)37-32(12-13-32)31-35-14-5-15-36-31/h4-11,14-18H,3,12-13H2,1-2H3,(H,34,39)(H,37,38)
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n/an/a 5.78n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM100761
PNG
(US8507683, 12)
Show SMILES CNC(=O)c1c(oc2ccc(c(F)c12)-c1cc(cc(F)c1C)C(=O)NC1(COC1)c1ncccn1)-c1ccc(F)cc1
Show InChI InChI=1S/C31H23F3N4O4/c1-16-21(12-18(13-22(16)33)28(39)38-31(14-41-15-31)30-36-10-3-11-37-30)20-8-9-23-24(26(20)34)25(29(40)35-2)27(42-23)17-4-6-19(32)7-5-17/h3-13H,14-15H2,1-2H3,(H,35,40)(H,38,39)
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HCV NS5B enzyme assay.

US Patent US8507683 (2013)


BindingDB Entry DOI: 10.7270/Q2C827XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307565
PNG
(5-(3-((2-(3H-imidazo[4,5-c]pyridin-2-yl)propan-2-y...)
Show SMILES CCOc1cc2oc(c(C(=O)NC)c2cc1-c1cccc(c1)C(=O)NC(C)(C)c1nc2ccncc2[nH]1)-c1ccc(F)cc1
Show InChI InChI=1S/C34H30FN5O4/c1-5-43-27-17-28-24(29(32(42)36-4)30(44-28)19-9-11-22(35)12-10-19)16-23(27)20-7-6-8-21(15-20)31(41)40-34(2,3)33-38-25-13-14-37-18-26(25)39-33/h6-18H,5H2,1-4H3,(H,36,42)(H,38,39)(H,40,41)
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n/an/a 6.01n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307556
PNG
(5-(3-((2-(1,2,4-Oxadiazol-3-yl)propan-2-yl)carbamo...)
Show SMILES CNC(=O)c1c(oc2cc(OC(C)C)c(cc12)-c1ccc(OC)c(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H31FN4O6/c1-17(2)42-25-15-26-22(27(30(39)34-5)28(43-26)18-7-10-20(33)11-8-18)14-21(25)19-9-12-24(40-6)23(13-19)29(38)36-32(3,4)31-35-16-41-37-31/h7-17H,1-6H3,(H,34,39)(H,36,38)
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n/an/a 7.14n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with...

US Patent US10150747 (2018)


BindingDB Entry DOI: 10.7270/Q2H70HWJ
More data for this
Ligand-Target Pair
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