Found 13 hits of Enzyme Inhibition Constant Data 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 |
|---|
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50498523
(CHEMBL3605643)Show SMILES [H][C@]12OC[C@H](NC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C29H41N3O8S/c1-19(2)15-32(41(35,36)22-12-10-21(37-4)11-13-22)16-25(33)23(14-20-8-6-5-7-9-20)31-29(34)40-26-18-39-28-27(26)24(30-3)17-38-28/h5-13,19,23-28,30,33H,14-18H2,1-4H3,(H,31,34)/t23-,24-,25+,26-,27-,28+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet 
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 0.00150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease |
J Med Chem 58: 6994-7006 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50498524
(CHEMBL3605638)Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N=[N+]=[N-] |r| Show InChI InChI=1S/C28H37N5O8S/c1-18(2)14-33(42(36,37)21-11-9-20(38-3)10-12-21)15-24(34)22(13-19-7-5-4-6-8-19)30-28(35)41-25-17-40-27-26(25)23(16-39-27)31-32-29/h4-12,18,22-27,34H,13-17H2,1-3H3,(H,30,35)/t22-,23-,24+,25-,26-,27+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease |
J Med Chem 58: 6994-7006 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50498534
(CHEMBL3605635)Show SMILES [H][C@]12OC[C@H](NC(C)C)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C31H45N3O8S/c1-20(2)16-34(43(37,38)24-13-11-23(39-5)12-14-24)17-27(35)25(15-22-9-7-6-8-10-22)33-31(36)42-28-19-41-30-29(28)26(18-40-30)32-21(3)4/h6-14,20-21,25-30,32,35H,15-19H2,1-5H3,(H,33,36)/t25-,26-,27+,28-,29-,30+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease |
J Med Chem 58: 6994-7006 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50498528
(CHEMBL3605644)Show SMILES [H][C@]12OC[C@H](NC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C28H40N4O7S/c1-18(2)14-32(40(35,36)21-11-9-20(29)10-12-21)15-24(33)22(13-19-7-5-4-6-8-19)31-28(34)39-25-17-38-27-26(25)23(30-3)16-37-27/h4-12,18,22-27,30,33H,13-17,29H2,1-3H3,(H,31,34)/t22-,23-,24+,25-,26-,27+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 0.00990 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease |
J Med Chem 58: 6994-7006 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50498531
(CHEMBL3605642)Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N(C)C(=O)OC(C)(C)C |r| Show InChI InChI=1S/C34H49N3O10S/c1-22(2)18-37(48(41,42)25-15-13-24(43-7)14-16-25)19-28(38)26(17-23-11-9-8-10-12-23)35-32(39)46-29-21-45-31-30(29)27(20-44-31)36(6)33(40)47-34(3,4)5/h8-16,22,26-31,38H,17-21H2,1-7H3,(H,35,39)/t26-,27-,28+,29-,30-,31+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease |
J Med Chem 58: 6994-7006 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50498527
(CHEMBL3605640)Show SMILES [H][C@]12OC[C@H](NC(=O)OC(C)(C)C)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C33H47N3O10S/c1-21(2)17-36(47(40,41)24-14-12-23(42-6)13-15-24)18-27(37)25(16-22-10-8-7-9-11-22)34-31(38)45-28-20-44-30-29(28)26(19-43-30)35-32(39)46-33(3,4)5/h7-15,21,25-30,37H,16-20H2,1-6H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29-,30+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease |
J Med Chem 58: 6994-7006 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50498526
(CHEMBL3605636)Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N(C)C |r| Show InChI InChI=1S/C30H43N3O8S/c1-20(2)16-33(42(36,37)23-13-11-22(38-5)12-14-23)17-26(34)24(15-21-9-7-6-8-10-21)31-30(35)41-27-19-40-29-28(27)25(18-39-29)32(3)4/h6-14,20,24-29,34H,15-19H2,1-5H3,(H,31,35)/t24-,25-,26+,27-,28-,29+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease |
J Med Chem 58: 6994-7006 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50498530
(CHEMBL3605637)Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N(CC)CC |r| Show InChI InChI=1S/C32H47N3O8S/c1-6-34(7-2)27-20-41-31-30(27)29(21-42-31)43-32(37)33-26(17-23-11-9-8-10-12-23)28(36)19-35(18-22(3)4)44(38,39)25-15-13-24(40-5)14-16-25/h8-16,22,26-31,36H,6-7,17-21H2,1-5H3,(H,33,37)/t26-,27-,28+,29-,30-,31+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease |
J Med Chem 58: 6994-7006 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM8125
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 0.0160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease |
J Med Chem 58: 6994-7006 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50498532
(CHEMBL3605641)Show SMILES [H][C@]12OC[C@H](NC(=O)OC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C30H41N3O10S/c1-19(2)15-33(44(37,38)22-12-10-21(39-3)11-13-22)16-25(34)23(14-20-8-6-5-7-9-20)31-30(36)43-26-18-42-28-27(26)24(17-41-28)32-29(35)40-4/h5-13,19,23-28,34H,14-18H2,1-4H3,(H,31,36)(H,32,35)/t23-,24-,25+,26-,27-,28+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease |
J Med Chem 58: 6994-7006 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50498533
(CHEMBL3605646)Show SMILES [H][C@]12OC[C@H](NCC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C30H43N3O8S/c1-5-31-25-18-39-29-28(25)27(19-40-29)41-30(35)32-24(15-21-9-7-6-8-10-21)26(34)17-33(16-20(2)3)42(36,37)23-13-11-22(38-4)12-14-23/h6-14,20,24-29,31,34H,5,15-19H2,1-4H3,(H,32,35)/t24-,25-,26+,27-,28-,29+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease |
J Med Chem 58: 6994-7006 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50498529
(CHEMBL3605645)Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N(CC)C(=O)OC(C)(C)C |r| Show InChI InChI=1S/C35H51N3O10S/c1-8-38(34(41)48-35(4,5)6)28-21-45-32-31(28)30(22-46-32)47-33(40)36-27(18-24-12-10-9-11-13-24)29(39)20-37(19-23(2)3)49(42,43)26-16-14-25(44-7)15-17-26/h9-17,23,27-32,39H,8,18-22H2,1-7H3,(H,36,40)/t27-,28-,29+,30-,31-,32+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease |
J Med Chem 58: 6994-7006 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50498525
(CHEMBL3605639)Show SMILES [H][C@]12OC[C@H](N)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C28H39N3O8S/c1-18(2)14-31(40(34,35)21-11-9-20(36-3)10-12-21)15-24(32)23(13-19-7-5-4-6-8-19)30-28(33)39-25-17-38-27-26(25)22(29)16-37-27/h4-12,18,22-27,32H,13-17,29H2,1-3H3,(H,30,33)/t22-,23-,24+,25-,26-,27+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.530 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease |
J Med Chem 58: 6994-7006 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS |
More data for this
Ligand-Target Pair | |
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