Found 91 hits with Last Name = 'maxwell' and Initial = 'jp' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143464
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,...)Show SMILES CCC[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)N1CCc2ccccc2C1)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C45H56N8O10/c1-6-12-32(38(54)42(58)49-33(44(60)61)21-28-13-8-7-9-14-28)48-40(56)35-22-31(63-45(62)52-20-17-29-15-10-11-16-30(29)24-52)25-53(35)43(59)37(27(4)5)51-41(57)36(26(2)3)50-39(55)34-23-46-18-19-47-34/h7-11,13-16,18-19,23,26-27,31-33,35-37H,6,12,17,20-22,24-25H2,1-5H3,(H,48,56)(H,49,58)(H,50,55)(H,51,57)(H,60,61)/t31-,32+,33+,35+,36-,37-/m1/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143458
((4S,5R)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C36H57N7O6/c1-7-11-25(29(44)34(48)39-23-14-15-23)40-33(47)28-24(21(2)3)16-19-43(28)35(49)30(36(4,5)6)42-32(46)27(22-12-9-8-10-13-22)41-31(45)26-20-37-17-18-38-26/h17-18,20-25,27-28,30-31,41,45H,7-16,19H2,1-6H3,(H,39,48)(H,40,47)(H,42,46)/t24-,25+,27-,28+,30+,31?/m1/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143459
((4S,5R)-3-Cyclohexyl-1-((R)-2-{2-cyclohexyl-2-[(hy...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C39H61N7O6/c1-5-12-28(32(47)37(51)42-26-17-18-26)43-36(50)31-27(24-13-8-6-9-14-24)19-22-46(31)38(52)33(39(2,3)4)45-35(49)30(25-15-10-7-11-16-25)44-34(48)29-23-40-20-21-41-29/h20-21,23-28,30-31,33-34,44,48H,5-19,22H2,1-4H3,(H,42,51)(H,43,50)(H,45,49)/t27-,28+,30-,31+,33+,34?/m1/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143472
((4S,5R)-3-sec-Butyl-1-((R)-2-{2-cyclohexyl-2-[(hyd...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)CC)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C37H59N7O6/c1-7-12-26(30(45)35(49)40-24-15-16-24)41-34(48)29-25(22(3)8-2)17-20-44(29)36(50)31(37(4,5)6)43-33(47)28(23-13-10-9-11-14-23)42-32(46)27-21-38-18-19-39-27/h18-19,21-26,28-29,31-32,42,46H,7-17,20H2,1-6H3,(H,40,49)(H,41,48)(H,43,47)/t22?,25-,26+,28-,29+,31+,32?/m1/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143470
(2-((S)-3-{[(4S,5R)-3-sec-Butyl-1-((R)-3-methyl-2-{...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(C)CC)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C39H55N7O8/c1-8-13-27(33(47)37(51)43-28(39(53)54)20-25-14-11-10-12-15-25)42-36(50)32-26(24(7)9-2)16-19-46(32)38(52)31(23(5)6)45-35(49)30(22(3)4)44-34(48)29-21-40-17-18-41-29/h10-12,14-15,17-18,21-24,26-28,30-32H,8-9,13,16,19-20H2,1-7H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)(H,53,54)/t24?,26-,27+,28+,30-,31-,32+/m1/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143469
((4S,5S)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C35H55N7O6/c1-6-11-24(28(43)33(47)38-23-14-15-23)39-32(46)27-21(7-2)16-19-42(27)34(48)29(35(3,4)5)41-31(45)26(22-12-9-8-10-13-22)40-30(44)25-20-36-17-18-37-25/h17-18,20-24,26-27,29-30,40,44H,6-16,19H2,1-5H3,(H,38,47)(H,39,46)(H,41,45)/t21-,24-,26+,27-,29-,30?/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143471
((4S,5S)-2-[1-((S)-(S)-1-Carboxy-2-phenyl-ethylamin...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)OC)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C37H49N7O10/c1-7-11-24(30(45)34(49)41-25(36(51)52)18-22-12-9-8-10-13-22)40-33(48)29-23(37(53)54-6)14-17-44(29)35(50)28(21(4)5)43-32(47)27(20(2)3)42-31(46)26-19-38-15-16-39-26/h8-10,12-13,15-16,19-21,23-25,27-29H,7,11,14,17-18H2,1-6H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t23-,24-,25-,27+,28+,29-/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143473
(2-((S)-3-{[(4S,5S)-3-Allyl-1-((R)-3-methyl-2-{(R)-...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CC=C)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C38H51N7O8/c1-7-12-25-16-19-45(37(51)30(23(5)6)44-34(48)29(22(3)4)43-33(47)28-21-39-17-18-40-28)31(25)35(49)41-26(13-8-2)32(46)36(50)42-27(38(52)53)20-24-14-10-9-11-15-24/h7,9-11,14-15,17-18,21-23,25-27,29-31H,1,8,12-13,16,19-20H2,2-6H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t25-,26-,27-,29+,30+,31-/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143462
(2-((S)-3-{[(4S,5S)-3-Ethyl-1-((R)-3-methyl-2-{(R)-...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C37H51N7O8/c1-7-12-25(31(45)35(49)41-26(37(51)52)19-23-13-10-9-11-14-23)40-34(48)30-24(8-2)15-18-44(30)36(50)29(22(5)6)43-33(47)28(21(3)4)42-32(46)27-20-38-16-17-39-27/h9-11,13-14,16-17,20-22,24-26,28-30H,7-8,12,15,18-19H2,1-6H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t24-,25-,26-,28+,29+,30-/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143467
((4S,5R)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C1CCCC1)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C38H59N7O6/c1-5-11-27(31(46)36(50)41-25-16-17-25)42-35(49)30-26(23-12-9-10-13-23)18-21-45(30)37(51)32(38(2,3)4)44-34(48)29(24-14-7-6-8-15-24)43-33(47)28-22-39-19-20-40-28/h19-20,22-27,29-30,32-33,43,47H,5-18,21H2,1-4H3,(H,41,50)(H,42,49)(H,44,48)/t26-,27+,29-,30+,32+,33?/m1/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143466
((4S,5S)-3-Benzyl-1-((R)-2-{2-cyclohexyl-2-[(hydrox...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C40H57N7O6/c1-5-12-29(33(48)38(52)43-28-17-18-28)44-37(51)32-27(23-25-13-8-6-9-14-25)19-22-47(32)39(53)34(40(2,3)4)46-36(50)31(26-15-10-7-11-16-26)45-35(49)30-24-41-20-21-42-30/h6,8-9,13-14,20-21,24,26-29,31-32,34-35,45,49H,5,7,10-12,15-19,22-23H2,1-4H3,(H,43,52)(H,44,51)(H,46,50)/t27-,29+,31-,32+,34+,35?/m1/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143468
((4S,5R)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(CC)CC)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C38H61N7O6/c1-7-13-27(31(46)36(50)41-25-16-17-25)42-35(49)30-26(23(8-2)9-3)18-21-45(30)37(51)32(38(4,5)6)44-34(48)29(24-14-11-10-12-15-24)43-33(47)28-22-39-19-20-40-28/h19-20,22-27,29-30,32-33,43,47H,7-18,21H2,1-6H3,(H,41,50)(H,42,49)(H,44,48)/t26-,27+,29-,30+,32+,33?/m1/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143460
((2S,3R)-3-tert-Butyl-1-((R)-2-{(R)-2-cyclohexyl-2-...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C37H59N7O6/c1-8-12-25(29(45)34(49)40-23-15-16-23)41-33(48)28-24(36(2,3)4)17-20-44(28)35(50)30(37(5,6)7)43-32(47)27(22-13-10-9-11-14-22)42-31(46)26-21-38-18-19-39-26/h18-19,21-25,27-28,30-31,42,46H,8-17,20H2,1-7H3,(H,40,49)(H,41,48)(H,43,47)/t24-,25-,27+,28-,30-,31?/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50141219
(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 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 920 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143465
(2-((S)-3-{[(4S,5S)-1-((R)-3-Methyl-2-{(R)-3-methyl...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CCC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C38H53N7O8/c1-7-12-25-16-19-45(37(51)30(23(5)6)44-34(48)29(22(3)4)43-33(47)28-21-39-17-18-40-28)31(25)35(49)41-26(13-8-2)32(46)36(50)42-27(38(52)53)20-24-14-10-9-11-15-24/h9-11,14-15,17-18,21-23,25-27,29-31H,7-8,12-13,16,19-20H2,1-6H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t25-,26-,27-,29+,30+,31-/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143461
((S)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin-2-y...)Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C33H49N7O6/c1-5-10-22(26(41)31(45)36-21-14-15-21)37-29(43)24-13-9-18-40(24)32(46)27(33(2,3)4)39-30(44)25(20-11-7-6-8-12-20)38-28(42)23-19-34-16-17-35-23/h16-17,19-22,24-25,27H,5-15,18H2,1-4H3,(H,36,45)(H,37,43)(H,38,42)(H,39,44)/t22-,24-,25+,27-/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50143463
(CHEMBL177235 | Pyrazine-2-carboxylic acid [(R)-2-m...)Show SMILES CC[C@H](NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1 Show InChI InChI=1S/C34H47N7O6/c1-8-24(29(42)33(46)37-22(7)23-12-10-9-11-13-23)38-32(45)28-21(6)14-17-41(28)34(47)27(20(4)5)40-31(44)26(19(2)3)39-30(43)25-18-35-15-16-36-25/h9-13,15-16,18-22,24,26-28H,8,14,17H2,1-7H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t21-,22-,24-,26+,27+,28-/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease |
Bioorg Med Chem Lett 14: 1939-42 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH |
More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629225
(US20230339915, Compound 170)Show SMILES CC(C)c1c(-c2ccc(cc2C)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |(3.98,.74,;3.18,-.58,;3.93,-1.92,;1.64,-.58,;.74,.66,;1.22,2.12,;2.74,2.41,;3.24,3.87,;2.23,5.03,;.72,4.74,;.22,3.29,;-1.29,2.95,;2.76,6.48,;4.28,6.75,;1.77,7.66,;-.73,.19,;-2.06,.96,;-3.39,.19,;-4.75,.92,;-3.39,-1.35,;-2.06,-2.12,;-.73,-1.35,;.74,-1.83,;1.25,-3.28,;.23,-4.44,;.73,-5.9,;2.24,-6.2,;2.73,-7.66,;3.25,-5.04,;4.75,-5.42,;2.76,-3.58,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629202
(US20230339915, Compound 80)Show SMILES CC(C)c1c(C2CC3(CC(C3)C(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)cc1 |w:9.11,(4.15,.08,;3.35,-1.24,;4.1,-2.58,;1.81,-1.25,;.91,-0,;1.39,1.46,;.62,2.79,;1.96,3.56,;1.19,4.9,;2.52,5.67,;3.29,4.33,;3.07,7.11,;4.59,7.36,;2.09,8.3,;2.73,2.23,;-.56,-.48,;-1.89,.29,;-3.22,-.48,;-4.59,.24,;-3.22,-2.02,;-1.89,-2.79,;-.56,-2.02,;.91,-2.49,;1.39,-3.95,;2.91,-4.22,;3.44,-5.67,;2.45,-6.85,;2.96,-8.3,;.93,-6.58,;.41,-5.13,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629221
(Synthesis of 4-(1-(4-fluorophenyl)-5-hydroxy-2-(1-...)Show SMILES COCC(C)(C)c1c(-c2ccc(cc2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)cc1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629222
(Synthesis of 4-(2-(I-cyano-2-methylpropan-2-yl)-1-...)Show SMILES CC(C)(CC#N)c1c(-c2ccc(cc2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)cc1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629189
(US20230339915, Compound 57)Show SMILES CC(C)c1c(C2CC3(C[C@@H](C3)C(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)c(F)c1 |r,wU:9.11,(3.93,.11,;3.16,-1.22,;3.93,-2.56,;1.62,-1.23,;.71,.01,;1.23,1.46,;2.57,2.23,;1.8,3.57,;3.13,4.34,;2.36,5.67,;1.03,4.9,;2.88,7.12,;4.39,7.4,;1.88,8.3,;.46,2.8,;-.75,-.46,;-2.09,.31,;-3.42,-.46,;-4.76,.29,;-3.42,-2,;-2.09,-2.77,;-.75,-2,;.71,-2.48,;1.2,-3.94,;.21,-5.12,;.74,-6.57,;2.26,-6.83,;2.74,-8.3,;3.24,-5.65,;4.76,-5.92,;2.72,-4.2,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629218
(US20230339915, Compound 148)Show SMILES CC(C)c1c(C2CC3(C2)C[C@](F)(C3)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:10.14,wD:10.11,(-1.64,2.1,;-.87,.77,;-1.64,-.56,;.67,.77,;1.58,-.48,;1.1,-1.94,;1.8,-3.31,;.43,-4.01,;-.27,-2.64,;1.13,-5.38,;-.24,-6.08,;-1.62,-6.78,;-.94,-4.71,;.46,-7.46,;-.38,-8.75,;1.99,-7.54,;3.04,-0,;4.38,-.77,;5.71,-0,;7.04,-.77,;5.71,1.54,;4.38,2.31,;3.04,1.54,;1.58,2.02,;1.1,3.48,;2.13,4.62,;1.66,6.09,;.15,6.41,;-.32,7.87,;-.88,5.26,;-2.39,5.58,;-.4,3.8,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629228
(Synthesis of 4-(4-chloro-1-(4-fluorophenyl)-5-hydr...)Show SMILES COCC(C)(C)c1c(-c2ccc(cc2)C(O)=O)c2c(Cl)c(O)ccc2n1-c1ccc(F)cc1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629227
(Synthesis of 4-(6-chloro-1-(4-fluorophenyl)-5-hydr...)Show SMILES COCC(C)(C)c1c(-c2ccc(cc2)C(O)=O)c2cc(O)c(Cl)cc2n1-c1ccc(F)cc1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629223
(US20230339915, Compound 167)Show SMILES CC(C)c1c(-c2ccc(cc2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629226
(US20230339915, Compound 172)Show SMILES CC(C)c1c(-c2cncc(c2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629224
(US20230339915, Compound 168)Show SMILES CC(C)c1c(-c2cccc(c2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629219
(US20230339915, Compound 149)Show SMILES CC(C)c1c(C2CC3(C2)C[C@](F)(C3)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:10.11,wD:10.14,(-1.64,2.1,;-.87,.77,;-1.64,-.56,;.67,.77,;1.58,-.48,;1.1,-1.94,;1.8,-3.31,;.43,-4.01,;-.27,-2.64,;-.94,-4.71,;-.24,-6.08,;-1.62,-6.78,;1.13,-5.38,;.46,-7.46,;-.38,-8.75,;1.99,-7.54,;3.04,-0,;4.38,-.77,;5.71,-0,;7.04,-.77,;5.71,1.54,;4.38,2.31,;3.04,1.54,;1.58,2.02,;1.1,3.48,;2.13,4.62,;1.66,6.09,;.15,6.41,;-.32,7.87,;-.88,5.26,;-2.39,5.58,;-.4,3.8,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629207
(US20230339915, Compound 97)Show SMILES CC(C)c1c(C2CC3(CC(C3)C(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |w:9.11,(3.97,.13,;3.17,-1.18,;3.92,-2.53,;1.63,-1.19,;.73,.05,;1.2,1.52,;2.58,2.22,;1.88,3.59,;3.25,4.29,;2.55,5.66,;1.18,4.96,;3.03,7.12,;4.53,7.44,;1.99,8.27,;.5,2.89,;-.74,-.42,;-2.07,.35,;-3.4,-.42,;-4.75,.32,;-3.4,-1.96,;-2.07,-2.73,;-.74,-1.96,;.73,-2.44,;1.21,-3.9,;.21,-5.07,;.72,-6.52,;2.24,-6.81,;2.72,-8.27,;3.24,-5.64,;4.75,-5.92,;2.73,-4.18,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629203
(US20230339915, Compound 89)Show SMILES CC(C)c1c([C@H]2C[C@@H](C2)C(O)=O)c2c(F)c(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,wD:7.9,(3.96,1.17,;3.19,-.17,;3.96,-1.5,;1.65,-.17,;.74,1.08,;1.21,2.55,;.44,3.88,;1.78,4.65,;2.55,3.32,;2.22,6.12,;3.72,6.47,;1.17,7.25,;-.72,.6,;-2.06,1.37,;-2.06,2.91,;-3.39,.6,;-4.74,1.34,;-3.39,-.94,;-2.06,-1.71,;-.72,-.94,;.74,-1.41,;1.25,-2.87,;.23,-4.02,;.72,-5.48,;2.23,-5.78,;2.71,-7.25,;3.25,-4.63,;4.74,-5,;2.76,-3.17,)| | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
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UniChem
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629190
(US20230339915, Compound 58)Show SMILES CC(C)c1c(C2CC3(C[C@@H](C3)C(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)c(F)c1 |r,wD:9.11,(3.93,.11,;3.16,-1.22,;3.93,-2.56,;1.62,-1.23,;.71,.01,;1.23,1.46,;2.57,2.23,;1.8,3.57,;1.03,4.9,;2.36,5.67,;3.13,4.34,;2.88,7.12,;4.39,7.4,;1.88,8.3,;.46,2.8,;-.75,-.46,;-2.09,.31,;-3.42,-.46,;-4.76,.29,;-3.42,-2,;-2.09,-2.77,;-.75,-2,;.71,-2.48,;1.2,-3.94,;.21,-5.12,;.74,-6.57,;2.26,-6.83,;2.74,-8.3,;3.24,-5.65,;4.76,-5.92,;2.72,-4.2,)| | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
PC sid
UniChem
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629183
(US20230339915, Compound 22)Show SMILES CC(C)c1c([C@H]2C[C@@](C)(C2)C(O)=O)c2c(F)c(O)c(F)cc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.7,wD:7.10,(3.97,1.3,;3.18,-.02,;3.94,-1.36,;1.64,-.01,;.73,1.23,;1.23,2.69,;.46,4.02,;1.79,4.79,;1.04,6.14,;2.56,3.46,;3.15,5.52,;4.47,4.73,;3.16,7.06,;-.73,.76,;-2.07,1.53,;-2.07,3.07,;-3.4,.76,;-4.75,1.5,;-3.4,-.78,;-4.7,-1.61,;-2.07,-1.55,;-.73,-.78,;.73,-1.26,;1.23,-2.72,;.24,-3.9,;.77,-5.35,;2.28,-5.61,;2.8,-7.06,;3.38,-4.41,;4.9,-4.66,;2.74,-2.98,)| | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
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UniChem
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629180
(US20230339915, Compound 9)Show SMILES Cc1cc(ccc1F)-n1c(C2CCOCC2)c([C@H]2C[C@@](C2)(C(O)=O)C(F)(F)F)c2cc(O)ccc12 |r,wU:17.18,19.26,wD:19.23,(-2.44,5.92,;-.94,5.6,;-.46,4.14,;1.05,3.82,;2.08,4.96,;1.6,6.43,;.1,6.75,;-.38,8.21,;1.52,2.36,;.62,1.11,;-.92,1.11,;-1.69,-.22,;-3.23,-.22,;-4,1.11,;-3.23,2.44,;-1.69,2.44,;1.52,-.14,;1.05,-1.6,;1.75,-2.97,;.37,-3.67,;-.32,-2.3,;-.8,-4.67,;-.52,-6.19,;-2.25,-4.16,;.73,-5.17,;1.09,-6.67,;.14,-6.59,;2.23,-4.81,;2.99,.34,;4.32,-.43,;5.65,.34,;6.99,-.43,;5.65,1.88,;4.32,2.65,;2.99,1.88,)| | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
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UniChem
| | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629181
(US20230339915, Compound 12)Show SMILES Cc1cc(ccc1F)-n1c(C2CCOCC2)c(C2CC3(C[C@@H](C3)C(O)=O)C2)c2cc(O)ccc12 |r,wD:21.25,(4.01,-5.98,;2.5,-5.68,;2.01,-4.22,;.5,-3.92,;-.52,-5.08,;-.03,-6.54,;1.48,-6.84,;1.97,-8.3,;-.03,-2.47,;.88,-1.23,;2.42,-1.23,;3.19,.11,;4.73,.11,;5.5,-1.23,;4.73,-2.56,;3.19,-2.56,;-.03,.02,;.47,1.48,;1.8,2.25,;1.03,3.58,;.26,4.91,;1.6,5.68,;2.37,4.35,;2.1,7.14,;3.61,7.43,;1.09,8.3,;-.3,2.81,;-1.49,-.46,;-2.82,.31,;-4.16,-.46,;-5.5,.3,;-4.16,-2,;-2.82,-2.77,;-1.49,-2,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629182
(US20230339915, Compound 17)Show SMILES Cc1cc(ccc1F)-n1c(C2CCOCC2)c([C@H]2C[C@@](C)(C2)C(O)=O)c2cc(O)ccc12 |r,wU:19.21,17.18,wD:19.24,(4.03,-4.74,;2.52,-4.42,;2,-2.98,;.48,-2.71,;-.51,-3.89,;.02,-5.34,;1.54,-5.61,;2.02,-7.07,;-.02,-1.25,;.89,-.01,;2.43,0,;3.2,1.33,;4.74,1.33,;5.51,0,;4.74,-1.33,;3.2,-1.33,;-.02,1.24,;.45,2.7,;-.32,4.04,;1.02,4.81,;.3,6.17,;1.79,3.47,;2.38,5.53,;3.68,4.71,;2.4,7.07,;-1.48,.76,;-2.81,1.53,;-4.15,.76,;-5.51,1.48,;-4.15,-.78,;-2.81,-1.55,;-1.48,-.78,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629184
(US20230339915, Compound 27)Show SMILES C[C@@]1(C[C@@H](C1)c1c(C2CCOCC2)n(-c2ccc(F)c(Cl)c2)c2ccc(O)cc12)C(O)=O |r,wU:1.0,3.5,wD:1.33,(-.02,5.72,;1.06,4.62,;-.28,3.85,;.49,2.52,;1.83,3.29,;-.02,1.06,;.89,-.18,;2.43,-.17,;3.2,1.16,;4.74,1.16,;5.51,-.17,;4.74,-1.51,;3.2,-1.51,;-.02,-1.43,;.47,-2.89,;-.52,-4.07,;.01,-5.52,;1.53,-5.78,;2.04,-7.23,;2.52,-4.6,;4.01,-4.99,;1.99,-3.15,;-1.48,-.95,;-2.81,-1.72,;-4.15,-.95,;-4.15,.59,;-5.51,1.31,;-2.81,1.36,;-1.48,.59,;1.54,6.08,;3.05,6.41,;.52,7.23,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629185
(US20230339915, Compound 31)Show SMILES OC(=O)C1CC2(C1)CC(C2)c1c(C2CCOCC2)n(-c2ccc(F)c(Cl)c2)c2ccc(O)cc12 |w:3.2,(3.6,7.42,;2.08,7.14,;1.08,8.31,;1.57,5.69,;.24,4.92,;1.01,3.58,;2.34,4.35,;-.32,2.81,;.45,1.48,;1.78,2.25,;-.02,.01,;.89,-1.23,;2.43,-1.23,;3.2,.11,;4.74,.11,;5.51,-1.23,;4.74,-2.56,;3.2,-2.56,;-.02,-2.48,;.47,-3.94,;-.53,-5.11,;-.02,-6.56,;1.49,-6.85,;1.97,-8.31,;2.5,-5.68,;3.99,-6.03,;1.98,-4.22,;-1.48,-2,;-2.81,-2.77,;-4.15,-2,;-4.15,-.46,;-5.51,.26,;-2.81,.31,;-1.48,-.46,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629186
(US20230339915, Compound 32)Show SMILES OC(=O)[C@H]1CC2(C1)CC(C2)c1c(C2CCOCC2)n(-c2ccc(F)c(Cl)c2)c2ccc(O)cc12 |r,wU:3.2,(3.6,7.42,;2.08,7.14,;1.08,8.31,;1.57,5.69,;2.34,4.35,;1.01,3.58,;.24,4.92,;-.32,2.81,;.45,1.48,;1.78,2.25,;-.02,.01,;.89,-1.23,;2.43,-1.23,;3.2,.11,;4.74,.11,;5.51,-1.23,;4.74,-2.56,;3.2,-2.56,;-.02,-2.48,;.47,-3.94,;-.53,-5.11,;-.02,-6.56,;1.49,-6.85,;1.97,-8.31,;2.5,-5.68,;3.99,-6.03,;1.98,-4.22,;-1.48,-2,;-2.81,-2.77,;-4.15,-2,;-4.15,-.46,;-5.51,.26,;-2.81,.31,;-1.48,-.46,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629187
(US20230339915, Compound 33)Show SMILES OC(=O)[C@H]1CC2(C1)CC(C2)c1c(C2CCOCC2)n(-c2ccc(F)c(Cl)c2)c2ccc(O)cc12 |r,wD:3.2,(3.6,7.42,;2.08,7.14,;1.08,8.31,;1.57,5.69,;.24,4.92,;1.01,3.58,;2.34,4.35,;-.32,2.81,;.45,1.48,;1.78,2.25,;-.02,.01,;.89,-1.23,;2.43,-1.23,;3.2,.11,;4.74,.11,;5.51,-1.23,;4.74,-2.56,;3.2,-2.56,;-.02,-2.48,;.47,-3.94,;-.53,-5.11,;-.02,-6.56,;1.49,-6.85,;1.97,-8.31,;2.5,-5.68,;3.99,-6.03,;1.98,-4.22,;-1.48,-2,;-2.81,-2.77,;-4.15,-2,;-4.15,-.46,;-5.51,.26,;-2.81,.31,;-1.48,-.46,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629188
(US20230339915, Compound 37)Show SMILES OC(=O)[C@]1(C[C@@H](C1)c1c(C2CCOCC2)n(-c2ccc(F)c(Cl)c2)c2ccc(O)cc12)C(F)(F)F |r,wU:3.2,wD:5.7,3.35,(.3,-6.44,;1.14,-5.15,;2.68,-5.23,;.44,-3.77,;-.26,-2.4,;1.11,-1.7,;1.81,-3.07,;1.59,-.24,;.68,1.01,;-.86,1.01,;-1.63,-.33,;-3.17,-.33,;-3.94,1.01,;-3.17,2.34,;-1.63,2.34,;1.59,2.25,;1.11,3.72,;2.14,4.86,;1.67,6.33,;.16,6.65,;-.32,8.11,;-.87,5.5,;-2.38,5.82,;-.39,4.04,;3.05,1.78,;4.39,2.55,;5.72,1.78,;5.72,.24,;7.05,-.53,;4.39,-.53,;3.05,.24,;-.93,-4.47,;-2.31,-5.17,;-1.63,-3.1,;-.23,-5.84,)| | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629191
(US20230339915, Compound 59)Show SMILES CC(C)c1c(CCC(F)(F)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629192
(US20230339915, Compound 60)Show SMILES CC(C)c1c([C@H]2C[C@@](C2)(C(O)=O)C(F)(F)F)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:7.9,wD:5.4,7.12,(-1.83,2.6,;-1.06,1.27,;-1.83,-.06,;.48,1.27,;1.39,.02,;.91,-1.44,;-.46,-2.14,;.24,-3.51,;1.61,-2.81,;.94,-4.88,;2.47,-4.96,;.1,-6.17,;-1.14,-4.21,;-2.51,-4.91,;-1.83,-2.84,;-.44,-5.58,;2.85,.5,;4.18,-.27,;5.52,.5,;6.85,-.27,;5.52,2.04,;4.18,2.81,;2.85,2.04,;1.39,2.52,;.91,3.98,;1.94,5.13,;1.46,6.59,;-.04,6.91,;-.52,8.37,;-1.07,5.77,;-2.58,6.09,;-.6,4.3,)| | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629193
(US20230339915, Compound 61)Show SMILES CC(C)c1c([C@H]2C[C@](C2)(C(O)=O)C(F)(F)F)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:7.12,wD:7.9,5.4,(-1.83,2.6,;-1.06,1.27,;-1.83,-.06,;.48,1.27,;1.39,.02,;.91,-1.44,;-.46,-2.14,;.24,-3.51,;1.61,-2.81,;.94,-4.88,;2.47,-4.96,;.1,-6.17,;-1.14,-4.21,;-2.51,-4.91,;-1.83,-2.84,;-.44,-5.58,;2.85,.5,;4.18,-.27,;5.52,.5,;6.85,-.27,;5.52,2.04,;4.18,2.81,;2.85,2.04,;1.39,2.52,;.91,3.98,;1.94,5.13,;1.46,6.59,;-.04,6.91,;-.52,8.37,;-1.07,5.77,;-2.58,6.09,;-.6,4.3,)| | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629194
(US20230339915, Compound 63)Show SMILES CC(C)c1c([C@@H]2C[C@H](CC(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.7,(3.97,.79,;3.17,-.53,;3.92,-1.88,;1.63,-.54,;.73,.71,;1.21,2.17,;2.54,2.94,;1.77,4.28,;2.19,5.76,;3.69,6.13,;4.76,5.02,;4.11,7.61,;.44,3.51,;-.74,.23,;-2.07,1,;-3.4,.23,;-4.76,.96,;-3.4,-1.31,;-2.07,-2.08,;-.74,-1.31,;.73,-1.78,;1.2,-3.25,;.19,-4.42,;.7,-5.87,;2.22,-6.16,;2.73,-7.61,;3.22,-4.99,;4.72,-5.33,;2.71,-3.54,)| | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629195
(US20230339915, Compound 68)Show SMILES CC(C)c1c([C@H]2C[C@@H](C2)C(O)=O)c2cc(O)c(F)cc2n1-c1ccc(F)c(C)c1 |r,wU:7.9,wD:5.4,(3.99,1.13,;3.2,-.19,;3.95,-1.53,;1.66,-.18,;.75,1.07,;1.23,2.53,;2.57,3.3,;1.8,4.64,;.46,3.87,;2.31,6.09,;3.83,6.37,;1.32,7.26,;-.71,.59,;-2.05,1.36,;-3.38,.59,;-4.75,1.3,;-3.38,-.95,;-4.69,-1.76,;-2.05,-1.72,;-.71,-.95,;.75,-1.42,;1.23,-2.89,;.21,-4.04,;.7,-5.5,;2.21,-5.8,;2.72,-7.26,;3.23,-4.65,;4.75,-4.94,;2.74,-3.19,)| | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629196
(US20230339915, Compound 69)Show SMILES CC(C)c1c([C@@H]2C[C@@H](C2)C(O)=O)c2cc(O)c(F)cc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.9,(3.99,1.13,;3.2,-.19,;3.95,-1.53,;1.66,-.18,;.75,1.07,;1.23,2.53,;2.57,3.3,;1.8,4.64,;.46,3.87,;2.31,6.09,;3.83,6.37,;1.32,7.26,;-.71,.59,;-2.05,1.36,;-3.38,.59,;-4.75,1.3,;-3.38,-.95,;-4.69,-1.76,;-2.05,-1.72,;-.71,-.95,;.75,-1.42,;1.23,-2.89,;.21,-4.04,;.7,-5.5,;2.21,-5.8,;2.72,-7.26,;3.37,-4.67,;4.88,-4.96,;2.74,-3.19,)| | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629197
(US20230339915, Compound 71)Show SMILES CC(C)c1c(CC2(CC2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)cc1 | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629198
(US20230339915, Compound 75)Show SMILES CC(C)c1c([C@H]2C[C@@](C)(C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(Cl)c1 |r,wU:5.4,7.7,wD:7.10,(3.97,1.31,;3.18,-.01,;3.92,-1.36,;1.64,.02,;.73,1.26,;1.24,2.72,;.47,4.05,;1.81,4.82,;1.06,6.17,;2.58,3.49,;3.18,5.51,;4.47,4.66,;3.2,7.04,;-.73,.79,;-2.07,1.56,;-3.4,.79,;-4.74,1.54,;-3.4,-.75,;-2.07,-1.52,;-.73,-.75,;.73,-1.23,;1.22,-2.69,;.23,-3.87,;.76,-5.32,;2.28,-5.58,;2.76,-7.04,;3.26,-4.4,;4.74,-4.83,;2.74,-2.96,)| | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629199
(US20230339915, Compound 77)Show SMILES CC(C)c1c([C@H]2C[C@@H](C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(Cl)c1 |r,wU:5.4,wD:7.9,(3.99,1.15,;3.19,-.17,;3.95,-1.51,;1.65,-.18,;.75,1.07,;1.24,2.53,;.47,3.86,;1.81,4.63,;2.58,3.3,;2.29,6.09,;3.8,6.42,;1.27,7.25,;-.72,.59,;-2.05,1.36,;-3.38,.59,;-4.74,1.32,;-3.38,-.95,;-2.05,-1.72,;-.72,-.95,;.75,-1.42,;1.25,-2.88,;.25,-4.04,;.76,-5.5,;2.27,-5.78,;2.76,-7.25,;3.27,-4.62,;4.74,-4.97,;2.77,-3.16,)| | PDB
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