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Compile Data Set for Download or QSAR

Found 225 hits with Last Name = 'levin' and Initial = 'rb'   
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
HIV-1 Protease Mutant (V82I)


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.0520 -59.7n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (L76M)


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.114 -57.7n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (I50L)


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.323 -55.1n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.358 -54.8n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (L23I)


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.585 -53.6n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (V32I)


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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2.64 -49.8n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (L23V)


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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2.81 -49.6n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (I84V)


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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3.11 -49.4n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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3.32 -49.2n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (K-60)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (I47L)


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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6.62 -47.5n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (A-44)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (A-44)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
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16n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (A-44)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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23n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (V-18)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
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27n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (V-18)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
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33n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (K-60)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (K-60)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (V-18)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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50n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (K-60)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (A-44)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135430
PNG
(CHEMBL434033 | Naphthalene-2-carboxylic acid (3R,5...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(O)=O)C(C)C)C(C)C)OC(=O)c1ccc2ccccc2c1)C=O
Show InChI InChI=1S/C36H48N4O9/c1-6-26(20-41)37-33(45)28-18-27(49-36(48)25-16-15-23-11-7-8-12-24(23)17-25)19-40(28)35(47)32(22(4)5)39-34(46)31(21(2)3)38-29(42)13-9-10-14-30(43)44/h7-8,11-12,15-17,20-22,26-28,31-32H,6,9-10,13-14,18-19H2,1-5H3,(H,37,45)(H,38,42)(H,39,46)(H,43,44)/t26-,27+,28-,31+,32-/m0/s1
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110n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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117n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (V-18)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141198
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C43H54N8O8/c1-6-12-32(37(52)41(56)46-22-28-13-8-7-9-14-28)47-39(54)34-21-31(59-43(58)50-20-17-29-15-10-11-16-30(29)24-50)25-51(34)42(57)36(27(4)5)49-40(55)35(26(2)3)48-38(53)33-23-44-18-19-45-33/h7-11,13-16,18-19,23,26-27,31-32,34-36H,6,12,17,20-22,24-25H2,1-5H3,(H,46,56)(H,47,54)(H,48,53)(H,49,55)/t31-,32?,34+,35-,36-/m1/s1
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<200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.15)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141194
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C42H51N7O8/c1-6-12-31(37(51)36(50)28-14-8-7-9-15-28)45-39(53)33-21-30(57-42(56)48-20-17-27-13-10-11-16-29(27)23-48)24-49(33)41(55)35(26(4)5)47-40(54)34(25(2)3)46-38(52)32-22-43-18-19-44-32/h7-11,13-16,18-19,22,25-26,30-31,33-35H,6,12,17,20-21,23-24H2,1-5H3,(H,45,53)(H,46,52)(H,47,54)/t30-,31?,33+,34-,35-/m1/s1
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<200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.03)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141210
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H50N8O10/c1-6-9-26(32(49)36(53)41-18-29(47)48)42-34(51)28-16-25(56-38(55)45-15-12-23-10-7-8-11-24(23)19-45)20-46(28)37(54)31(22(4)5)44-35(52)30(21(2)3)43-33(50)27-17-39-13-14-40-27/h7-8,10-11,13-14,17,21-22,25-26,28,30-31H,6,9,12,15-16,18-20H2,1-5H3,(H,41,53)(H,42,51)(H,43,50)(H,44,52)(H,47,48)/t25-,26?,28+,30-,31-/m1/s1
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<200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.15)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141206
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N[C@@H](C)c1ccccc1
Show InChI InChI=1S/C44H56N8O8/c1-7-13-33(38(53)42(57)47-28(6)29-14-9-8-10-15-29)48-40(55)35-22-32(60-44(59)51-21-18-30-16-11-12-17-31(30)24-51)25-52(35)43(58)37(27(4)5)50-41(56)36(26(2)3)49-39(54)34-23-45-19-20-46-34/h8-12,14-17,19-20,23,26-28,32-33,35-37H,7,13,18,21-22,24-25H2,1-6H3,(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t28-,32+,33?,35-,36+,37+/m0/s1
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<200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.10)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141199
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid 5-[(...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC(C)C(O)=O
Show InChI InChI=1S/C39H52N8O10/c1-7-10-27(32(48)36(52)42-23(6)38(54)55)43-34(50)29-17-26(57-39(56)46-16-13-24-11-8-9-12-25(24)19-46)20-47(29)37(53)31(22(4)5)45-35(51)30(21(2)3)44-33(49)28-18-40-14-15-41-28/h8-9,11-12,14-15,18,21-23,26-27,29-31H,7,10,13,16-17,19-20H2,1-6H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)(H,54,55)/t23?,26-,27?,29+,30-,31-/m1/s1
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200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.18)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141196
PNG
(1-[3-methyl-2-[2-methyl-1-(2-pyrazinylcarboxamido)...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N[C@@H](C)C(=O)c1cccc2ccccc12
Show InChI InChI=1S/C49H58N8O9/c1-7-13-37(43(59)47(63)52-30(6)42(58)36-19-12-17-32-15-10-11-18-35(32)36)53-45(61)39-24-34(66-49(65)56-23-20-31-14-8-9-16-33(31)26-56)27-57(39)48(64)41(29(4)5)55-46(62)40(28(2)3)54-44(60)38-25-50-21-22-51-38/h8-12,14-19,21-22,25,28-30,34,37,39-41H,7,13,20,23-24,26-27H2,1-6H3,(H,52,63)(H,53,61)(H,54,60)(H,55,62)/t30-,34+,37?,39-,40+,41+/m0/s1
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<200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.18)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141203
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C44H56N8O8/c1-6-12-33(38(53)42(57)47-19-17-29-13-8-7-9-14-29)48-40(55)35-23-32(60-44(59)51-22-18-30-15-10-11-16-31(30)25-51)26-52(35)43(58)37(28(4)5)50-41(56)36(27(2)3)49-39(54)34-24-45-20-21-46-34/h7-11,13-16,20-21,24,27-28,32-33,35-37H,6,12,17-19,22-23,25-26H2,1-5H3,(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t32-,33?,35+,36-,37-/m1/s1
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210n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141202
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C39H52N8O8/c1-6-9-28(33(48)37(52)42-26-12-13-26)43-35(50)30-18-27(55-39(54)46-17-14-24-10-7-8-11-25(24)20-46)21-47(30)38(53)32(23(4)5)45-36(51)31(22(2)3)44-34(49)29-19-40-15-16-41-29/h7-8,10-11,15-16,19,22-23,26-28,30-32H,6,9,12-14,17-18,20-21H2,1-5H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t27-,28?,30+,31-,32-/m1/s1
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<220n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.15)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141186
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NCc1nnn[nH]1
Show InChI InChI=1S/C38H50N12O8/c1-6-9-26(32(51)36(55)41-18-29-45-47-48-46-29)42-34(53)28-16-25(58-38(57)49-15-12-23-10-7-8-11-24(23)19-49)20-50(28)37(56)31(22(4)5)44-35(54)30(21(2)3)43-33(52)27-17-39-13-14-40-27/h7-8,10-11,13-14,17,21-22,25-26,28,30-31H,6,9,12,15-16,18-20H2,1-5H3,(H,41,55)(H,42,53)(H,43,52)(H,44,54)(H,45,46,47,48)/t25-,26?,28+,30-,31-/m1/s1
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290n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135432
PNG
(CHEMBL340890 | Naphthalene-2-carboxylic acid (3R,5...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)c1ccc2ccccc2c1)C=O
Show InChI InChI=1S/C35H42N6O7/c1-6-25(19-42)38-32(44)28-16-26(48-35(47)24-12-11-22-9-7-8-10-23(22)15-24)18-41(28)34(46)30(21(4)5)40-33(45)29(20(2)3)39-31(43)27-17-36-13-14-37-27/h7-15,17,19-21,25-26,28-30H,6,16,18H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t25-,26+,28-,29+,30+/m0/s1
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400n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141207
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)Cc1ccccc1
Show InChI InChI=1S/C43H53N7O8/c1-6-12-32(38(52)35(51)21-28-13-8-7-9-14-28)46-40(54)34-22-31(58-43(57)49-20-17-29-15-10-11-16-30(29)24-49)25-50(34)42(56)37(27(4)5)48-41(55)36(26(2)3)47-39(53)33-23-44-18-19-45-33/h7-11,13-16,18-19,23,26-27,31-32,34,36-37H,6,12,17,20-22,24-25H2,1-5H3,(H,46,54)(H,47,53)(H,48,55)/t31-,32?,34+,36-,37-/m1/s1
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430n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141193
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC(C)C
Show InChI InChI=1S/C39H54N8O8/c1-8-11-28(33(48)37(52)42-24(6)7)43-35(50)30-18-27(55-39(54)46-17-14-25-12-9-10-13-26(25)20-46)21-47(30)38(53)32(23(4)5)45-36(51)31(22(2)3)44-34(49)29-19-40-15-16-41-29/h9-10,12-13,15-16,19,22-24,27-28,30-32H,8,11,14,17-18,20-21H2,1-7H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t27-,28?,30+,31-,32-/m1/s1
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520n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141212
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC(CO)C(O)=O
Show InChI InChI=1S/C39H52N8O11/c1-6-9-26(32(49)36(53)43-28(20-48)38(55)56)42-34(51)29-16-25(58-39(57)46-15-12-23-10-7-8-11-24(23)18-46)19-47(29)37(54)31(22(4)5)45-35(52)30(21(2)3)44-33(50)27-17-40-13-14-41-27/h7-8,10-11,13-14,17,21-22,25-26,28-31,48H,6,9,12,15-16,18-20H2,1-5H3,(H,42,51)(H,43,53)(H,44,50)(H,45,52)(H,55,56)/t25-,26?,28?,29+,30-,31-/m1/s1
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540n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141188
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC1CCC1
Show InChI InChI=1S/C40H54N8O8/c1-6-10-29(34(49)38(53)43-27-13-9-14-27)44-36(51)31-19-28(56-40(55)47-18-15-25-11-7-8-12-26(25)21-47)22-48(31)39(54)33(24(4)5)46-37(52)32(23(2)3)45-35(50)30-20-41-16-17-42-30/h7-8,11-12,16-17,20,23-24,27-29,31-33H,6,9-10,13-15,18-19,21-22H2,1-5H3,(H,43,53)(H,44,51)(H,45,50)(H,46,52)/t28-,29?,31+,32-,33-/m1/s1
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800n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135437
PNG
(3,4-Dihydro-2H-quinoline-1-carboxylic acid (3R,5S)...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCCc2ccccc12)C=O
Show InChI InChI=1S/C34H45N7O7/c1-6-23(19-42)37-31(44)27-16-24(48-34(47)40-15-9-11-22-10-7-8-12-26(22)40)18-41(27)33(46)29(21(4)5)39-32(45)28(20(2)3)38-30(43)25-17-35-13-14-36-25/h7-8,10,12-14,17,19-21,23-24,27-29H,6,9,11,15-16,18H2,1-5H3,(H,37,44)(H,38,43)(H,39,45)/t23-,24+,27-,28+,29+/m0/s1
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890n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135442
PNG
((S)-4-Acetylamino-4-[(S)-1-((S)-1-{(S)-1-[(2S,4R)-...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)OCc1ccccc1)C=O
Show InChI InChI=1S/C37H54N6O12/c1-7-24(18-44)39-35(52)28-15-25(55-19-23-11-9-8-10-12-23)17-43(28)37(54)32(21(4)5)42-36(53)31(20(2)3)41-34(51)27(16-30(48)49)40-33(50)26(38-22(6)45)13-14-29(46)47/h8-12,18,20-21,24-28,31-32H,7,13-17,19H2,1-6H3,(H,38,45)(H,39,52)(H,40,50)(H,41,51)(H,42,53)(H,46,47)(H,48,49)/t24-,25+,26-,27-,28-,31-,32-/m0/s1
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890n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141217
PNG
(1,2,3,4-Tetrahydro-naphthalene-2-carboxylic acid (...)
Show SMILES CC[C@H](NC(=O)[C@@H]1CC(CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)C1CCc2ccccc2C1)C=O
Show InChI InChI=1S/C35H46N6O7/c1-6-25(19-42)38-32(44)28-16-26(48-35(47)24-12-11-22-9-7-8-10-23(22)15-24)18-41(28)34(46)30(21(4)5)40-33(45)29(20(2)3)39-31(43)27-17-36-13-14-37-27/h7-10,13-14,17,19-21,24-26,28-30H,6,11-12,15-16,18H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t24?,25-,26?,28-,29+,30+/m0/s1
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UniProtKB/TrEMBL

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890n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 was determined


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141219
PNG
(CHEMBL407433 | Pyrazine-2-carboxylic acid [(R)-1-(...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1ccccc1)C(=O)C(=O)N[C@@H](C)c1ccccc1
Show InChI InChI=1S/C40H51N7O7/c1-7-30(35(48)39(52)43-26(6)28-16-12-9-13-17-28)44-37(50)32-20-29(54-23-27-14-10-8-11-15-27)22-47(32)40(53)34(25(4)5)46-38(51)33(24(2)3)45-36(49)31-21-41-18-19-42-31/h8-19,21,24-26,29-30,32-34H,7,20,22-23H2,1-6H3,(H,43,52)(H,44,50)(H,45,49)(H,46,51)/t26-,29+,30-,32-,33+,34+/m0/s1
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UniProtKB/TrEMBL

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920n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141209
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N1CCC1
Show InChI InChI=1S/C39H52N8O8/c1-6-10-28(33(48)38(53)45-16-9-17-45)42-35(50)30-19-27(55-39(54)46-18-13-25-11-7-8-12-26(25)21-46)22-47(30)37(52)32(24(4)5)44-36(51)31(23(2)3)43-34(49)29-20-40-14-15-41-29/h7-8,11-12,14-15,20,23-24,27-28,30-32H,6,9-10,13,16-19,21-22H2,1-5H3,(H,42,50)(H,43,49)(H,44,51)/t27-,28?,30+,31-,32-/m1/s1
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970n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141190
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NCC#N
Show InChI InChI=1S/C38H49N9O8/c1-6-9-27(32(48)36(52)42-14-13-39)43-34(50)29-18-26(55-38(54)46-17-12-24-10-7-8-11-25(24)20-46)21-47(29)37(53)31(23(4)5)45-35(51)30(22(2)3)44-33(49)28-19-40-15-16-41-28/h7-8,10-11,15-16,19,22-23,26-27,29-31H,6,9,12,14,17-18,20-21H2,1-5H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t26-,27?,29+,30-,31-/m1/s1
PDB
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UniProtKB/TrEMBL

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1.12E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141191
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N1C[C@@H]1c1ccccc1
Show InChI InChI=1S/C44H54N8O8/c1-6-12-32(38(53)43(58)52-25-35(52)29-14-8-7-9-15-29)47-40(55)34-21-31(60-44(59)50-20-17-28-13-10-11-16-30(28)23-50)24-51(34)42(57)37(27(4)5)49-41(56)36(26(2)3)48-39(54)33-22-45-18-19-46-33/h7-11,13-16,18-19,22,26-27,31-32,34-37H,6,12,17,20-21,23-25H2,1-5H3,(H,47,55)(H,48,54)(H,49,56)/t31-,32?,34+,35-,36-,37-,52?/m1/s1
PDB
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UniProtKB/TrEMBL

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1.60E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141197
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N(CC(O)=O)c1ccccc1
Show InChI InChI=1S/C44H54N8O10/c1-6-12-32(38(55)43(60)51(25-35(53)54)30-15-8-7-9-16-30)47-40(57)34-21-31(62-44(61)50-20-17-28-13-10-11-14-29(28)23-50)24-52(34)42(59)37(27(4)5)49-41(58)36(26(2)3)48-39(56)33-22-45-18-19-46-33/h7-11,13-16,18-19,22,26-27,31-32,34,36-37H,6,12,17,20-21,23-25H2,1-5H3,(H,47,57)(H,48,56)(H,49,58)(H,53,54)/t31-,32?,34+,36-,37-/m1/s1
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1.63E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135429
PNG
(CHEMBL335769 | Pyrazine-2-carboxylic acid ((R)-1-{...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1ccc2ccccc2c1)C=O
Show InChI InChI=1S/C35H44N6O6/c1-6-26(19-42)38-33(44)29-16-27(47-20-23-11-12-24-9-7-8-10-25(24)15-23)18-41(29)35(46)31(22(4)5)40-34(45)30(21(2)3)39-32(43)28-17-36-13-14-37-28/h7-15,17,19,21-22,26-27,29-31H,6,16,18,20H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t26-,27+,29-,30+,31+/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
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