Found 454 hits with Last Name = 'rao' and Initial = 'g' 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 |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50136680
(CHEMBL424660 | N-methyl-3-(1-naphthyloxy)-3-(2-thi...)Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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Similars
| Article PubMed
| 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM577
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| MMDB PDB PubMed
| <0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Binding affinity to HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50146643
(CHEMBL94384 | N*1*-{(1S,2R)-3-[(3H-Benzo[1,2,5]oxa...)Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)N1ONc2ccccc12 Show InChI InChI=1S/C34H39N7O7S/c1-22(2)20-40(49(46,47)41-30-15-9-8-14-26(30)39-48-41)21-31(42)28(18-23-10-4-3-5-11-23)37-34(45)29(19-32(35)43)38-33(44)27-17-16-24-12-6-7-13-25(24)36-27/h3-17,22,28-29,31,39,42H,18-21H2,1-2H3,(H2,35,43)(H,37,45)(H,38,44)/t28-,29-,31+/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibitory activity of the compound against HIV-I protease was determined |
J Med Chem 47: 2768-75 (2004)
Article DOI: 10.1021/jm030543u BindingDB Entry DOI: 10.7270/Q2319VB4 |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM9235
((2S)-N-(cyclopentylmethyl)-3-[(3S,5R)-3,5-dibenzyl...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C1=O)CC1CCCC1 |r| Show InChI InChI=1S/C34H42N2O5S/c1-41-32-16-18-33(19-17-32)42(39,40)35(23-28-14-8-9-15-28)24-31(37)25-36-30(21-27-12-6-3-7-13-27)22-29(34(36)38)20-26-10-4-2-5-11-26/h2-7,10-13,16-19,28-31,37H,8-9,14-15,20-25H2,1H3/t29-,30-,31+/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Compound was assayed for inhibition against HIV protease activity |
Bioorg Med Chem Lett 8: 3637-42 (1999)
BindingDB Entry DOI: 10.7270/Q2GM86FH |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM577
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| MMDB PDB PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Compound was assayed for inhibition against HIV protease activity |
Bioorg Med Chem Lett 8: 3637-42 (1999)
BindingDB Entry DOI: 10.7270/Q2GM86FH |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM25870
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 | PDB
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Patents
Similars
| DrugBank PDB Article PubMed
| 1.13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50136680
(CHEMBL424660 | N-methyl-3-(1-naphthyloxy)-3-(2-thi...)Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 | Reactome pathway KEGG
UniProtKB/SwissProt
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Patents
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| Article PubMed
| 1.17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM112777
(NORTRIPTYLINE | US8629135, SW-02)Show SMILES [#6]-[#7]-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12 Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 | Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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DrugBank MCE KEGG PC cid PC sid PDB UniChem
Similars
| DrugBank Article PubMed
| 1.49 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]
(Homo sapiens (Human)) | BDBM26555
(2-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}ethane-...)Show InChI InChI=1S/C12H15NO2S2/c1-2-3-8-13-11-4-6-12(7-5-11)17(14,15)10-9-16/h4-7,13,16H,8-10H2,1H3 | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| 2 | -49.2 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Vertex Pharmaceuticals
| Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep... |
Bioorg Med Chem Lett 18: 44-8 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8 |
More data for this Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50020712
(10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5...)Show SMILES [#6]-[#7](-[#6])-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12 Show InChI InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 | PDB
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| DrugBank Article PubMed
| 3.45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50136680
(CHEMBL424660 | N-methyl-3-(1-naphthyloxy)-3-(2-thi...)Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MCE PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]
(Homo sapiens (Human)) | BDBM26556
(3-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}propane...)Show InChI InChI=1S/C13H17NO2S2/c1-2-3-9-14-12-5-7-13(8-6-12)18(15,16)11-4-10-17/h5-8,14,17H,4,9-11H2,1H3 | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| 4.5 | -47.2 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Vertex Pharmaceuticals
| Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep... |
Bioorg Med Chem Lett 18: 44-8 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8 |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073365
((S)-2-(3-{(R)-3-[Cyclopentylmethyl-(4-methoxy-phen...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)CC1CCCC1 Show InChI InChI=1S/C37H49N3O7S/c1-28(2)35(36(42)47-27-31-16-8-5-9-17-31)38-37(43)39(23-22-29-12-6-4-7-13-29)25-32(41)26-40(24-30-14-10-11-15-30)48(44,45)34-20-18-33(46-3)19-21-34/h4-9,12-13,16-21,28,30,32,35,41H,10-11,14-15,22-27H2,1-3H3,(H,38,43)/t32-,35-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Binding affinity to HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM82071
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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Similars
| DrugBank Article PubMed
| 7.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]
(Homo sapiens (Human)) | BDBM26553
(2-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}ethane-1-...)Show InChI InChI=1S/C12H14O3S2/c1-2-3-8-15-11-4-6-12(7-5-11)17(13,14)10-9-16/h4-7,16H,8-10H2,1H3 | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 8 | -45.7 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Vertex Pharmaceuticals
| Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep... |
Bioorg Med Chem Lett 18: 44-8 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM112777
(NORTRIPTYLINE | US8629135, SW-02)Show SMILES [#6]-[#7]-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12 Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 | Reactome pathway KEGG
UniProtKB/SwissProt
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Similars
| DrugBank Article PubMed
| 8.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM86420
(CAS_92623-85-3 | Milnacipran | NSC_0)Show InChI InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
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Patents
Similars
| DrugBank Article PubMed
| 8.44 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]
(Homo sapiens (Human)) | BDBM26554
(3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...)Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3 | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| 10 | -45.2 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Vertex Pharmaceuticals
| Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep... |
Bioorg Med Chem Lett 18: 44-8 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]
(Homo sapiens (Human)) | BDBM26550
(2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...)Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16) | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 10 | -45.2 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Vertex Pharmaceuticals
| Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep... |
Bioorg Med Chem Lett 18: 44-8 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50020712
(10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5...)Show SMILES [#6]-[#7](-[#6])-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12 Show InChI InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 | Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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Patents
Similars
| DrugBank Article PubMed
| 13.3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073364
(CHEMBL122542 | {(S)-3-[Cyclopentylmethyl-(4-methox...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OC1COCOC1)CC1CCCC1 Show InChI InChI=1S/C29H40N2O8S/c1-36-26-11-13-28(14-12-26)40(34,35)31(17-24-9-5-6-10-24)19-25(32)18-30(16-15-23-7-3-2-4-8-23)29(33)39-27-20-37-22-38-21-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Binding affinity to HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073368
(CHEMBL119490 | N-Cyclopentylmethyl-N-[(S)-3-((S)-3...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)CN(Cc2ccccc2)C1=O)CC1CCCC1 Show InChI InChI=1S/C33H41N3O5S/c1-41-31-16-18-32(19-17-31)42(39,40)35(22-28-14-8-9-15-28)24-30(37)25-36-29(20-26-10-4-2-5-11-26)23-34(33(36)38)21-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-30,37H,8-9,14-15,20-25H2,1H3/t29-,30+/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Compound was assayed for inhibition against HIV protease activity |
Bioorg Med Chem Lett 8: 3637-42 (1999)
BindingDB Entry DOI: 10.7270/Q2GM86FH |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073353
(CHEMBL332611 | {(S)-3-[Cyclopentylmethyl-(4-methox...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1cccnc1)CC1CCCC1 Show InChI InChI=1S/C31H39N3O6S/c1-39-29-13-15-30(16-14-29)41(37,38)34(21-26-10-5-6-11-26)23-28(35)22-33(19-17-25-8-3-2-4-9-25)31(36)40-24-27-12-7-18-32-20-27/h2-4,7-9,12-16,18,20,26,28,35H,5-6,10-11,17,19,21-24H2,1H3/t28-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Binding affinity to HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM26550
(2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...)Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 17 | -43.9 | n/a | n/a | n/a | n/a | n/a | 7.4 | 22 |
Vertex Pharmaceuticals
| Assay Description A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en... |
Bioorg Med Chem Lett 18: 44-8 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8 |
More data for this Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]
(Homo sapiens (Human)) | BDBM26559
(3-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}cyclohe...)Show InChI InChI=1S/C16H21NO2S2/c1-2-3-11-17-13-7-9-15(10-8-13)21(18,19)16-6-4-5-14(20)12-16/h7-10,14,16-17,20H,4-6,11-12H2,1H3 | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 17 | -43.9 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Vertex Pharmaceuticals
| Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep... |
Bioorg Med Chem Lett 18: 44-8 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8 |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073353
(CHEMBL332611 | {(S)-3-[Cyclopentylmethyl-(4-methox...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1cccnc1)CC1CCCC1 Show InChI InChI=1S/C31H39N3O6S/c1-39-29-13-15-30(16-14-29)41(37,38)34(21-26-10-5-6-11-26)23-28(35)22-33(19-17-25-8-3-2-4-9-25)31(36)40-24-27-12-7-18-32-20-27/h2-4,7-9,12-16,18,20,26,28,35H,5-6,10-11,17,19,21-24H2,1H3/t28-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Compound was assayed for inhibition against HIV protease activity |
Bioorg Med Chem Lett 8: 3637-42 (1999)
BindingDB Entry DOI: 10.7270/Q2GM86FH |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073369
(CHEMBL433187 | N-[(S)-3-((S)-3-Benzyl-5-oxo-1,4-di...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)CNC2(CCCCC2)C1=O)CC1CCCC1 Show InChI InChI=1S/C32H45N3O5S/c1-40-29-14-16-30(17-15-29)41(38,39)34(22-26-12-6-7-13-26)23-28(36)24-35-27(20-25-10-4-2-5-11-25)21-33-32(31(35)37)18-8-3-9-19-32/h2,4-5,10-11,14-17,26-28,33,36H,3,6-9,12-13,18-24H2,1H3/t27-,28+/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Compound was assayed for inhibition against HIV protease activity |
Bioorg Med Chem Lett 8: 3637-42 (1999)
BindingDB Entry DOI: 10.7270/Q2GM86FH |
More data for this Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM112777
(NORTRIPTYLINE | US8629135, SW-02)Show SMILES [#6]-[#7]-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12 Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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Similars
| DrugBank Article PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM25870
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem
Patents
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| DrugBank PDB Article PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50136680
(CHEMBL424660 | N-methyl-3-(1-naphthyloxy)-3-(2-thi...)Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 | Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MCE PC cid PC sid PDB UniChem
Patents
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| Article PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | |
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 | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073350
(CHEMBL121146 | {(S)-3-[Cyclopentylmethyl-(4-methox...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1ccccc1)CC1CCCC1 Show InChI InChI=1S/C32H40N2O6S/c1-39-30-16-18-31(19-17-30)41(37,38)34(22-27-12-8-9-13-27)24-29(35)23-33(21-20-26-10-4-2-5-11-26)32(36)40-25-28-14-6-3-7-15-28/h2-7,10-11,14-19,27,29,35H,8-9,12-13,20-25H2,1H3/t29-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| 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 Binding affinity to HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073346
(CHEMBL119998 | N-{(S)-3-[Cyclopentylmethyl-(4-meth...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1ccccc1)CC1CCCC1 Show InChI InChI=1S/C32H40N2O5S/c1-39-30-16-18-31(19-17-30)40(37,38)34(23-28-14-8-9-15-28)25-29(35)24-33(21-20-26-10-4-2-5-11-26)32(36)22-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-29,35H,8-9,14-15,20-25H2,1H3/t29-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| 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 Binding affinity to HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073360
(CHEMBL333312 | N-[(S)-3-(3-Benzyl-1-phenethyl-urei...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)NCc1ccccc1)CC1CCCC1 Show InChI InChI=1S/C32H41N3O5S/c1-40-30-16-18-31(19-17-30)41(38,39)35(23-28-14-8-9-15-28)25-29(36)24-34(21-20-26-10-4-2-5-11-26)32(37)33-22-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-29,36H,8-9,14-15,20-25H2,1H3,(H,33,37)/t29-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Binding affinity of the compound against HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM86420
(CAS_92623-85-3 | Milnacipran | NSC_0)Show InChI InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1 | Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank Article PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM26550
(2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...)Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 27 | -42.8 | n/a | n/a | n/a | n/a | n/a | 7.4 | 22 |
Vertex Pharmaceuticals
| Assay Description A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en... |
Bioorg Med Chem Lett 18: 44-8 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8 |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073356
(1N-[3-cyclopentylmethyl(4-methoxyphenyl)sulfonamid...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1ccncc1NS(N)(=O)=O)CC1CCCC1 Show InChI InChI=1S/C31H41N5O7S2/c1-43-28-11-13-29(14-12-28)44(39,40)36(21-25-9-5-6-10-25)23-27(37)22-35(18-16-24-7-3-2-4-8-24)31(38)19-26-15-17-33-20-30(26)34-45(32,41)42/h2-4,7-8,11-15,17,20,25,27,34,37H,5-6,9-10,16,18-19,21-23H2,1H3,(H2,32,41,42)/t27-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Binding affinity to HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]
(Homo sapiens (Human)) | BDBM26543
((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...)Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CC[C@@H](S)C1 |r| Show InChI InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m1/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 28 | -42.7 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Vertex Pharmaceuticals
| Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep... |
Bioorg Med Chem Lett 18: 44-8 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073359
(1N-[3-cyclopentylmethyl(4-methoxyphenyl)sulfonamid...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1cccc(NS(N)(=O)=O)c1)CC1CCCC1 Show InChI InChI=1S/C32H42N4O7S2/c1-43-30-14-16-31(17-15-30)44(39,40)36(22-26-10-5-6-11-26)24-29(37)23-35(19-18-25-8-3-2-4-9-25)32(38)21-27-12-7-13-28(20-27)34-45(33,41)42/h2-4,7-9,12-17,20,26,29,34,37H,5-6,10-11,18-19,21-24H2,1H3,(H2,33,41,42)/t29-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Binding affinity to HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]
(Homo sapiens (Human)) | BDBM26558
(3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}cyclohexa...)Show InChI InChI=1S/C16H20O3S2/c1-2-3-11-19-13-7-9-15(10-8-13)21(17,18)16-6-4-5-14(20)12-16/h7-10,14,16,20H,4-6,11-12H2,1H3 | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| 30 | -42.5 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Vertex Pharmaceuticals
| Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep... |
Bioorg Med Chem Lett 18: 44-8 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073347
(CHEMBL331105 | {(S)-3-[Cyclopentylmethyl-(4-methox...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OC1CCS(=O)(=O)C1)CC1CCCC1 Show InChI InChI=1S/C29H40N2O8S2/c1-38-26-11-13-28(14-12-26)41(36,37)31(19-24-9-5-6-10-24)21-25(32)20-30(17-15-23-7-3-2-4-8-23)29(33)39-27-16-18-40(34,35)22-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-,27?/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 38 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Binding affinity to HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073340
(CHEMBL120843 | {(S)-3-[Cyclopentylmethyl-(4-methox...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1cncs1)CC1CCCC1 Show InChI InChI=1S/C29H37N3O6S2/c1-37-26-11-13-28(14-12-26)40(35,36)32(18-24-9-5-6-10-24)20-25(33)19-31(16-15-23-7-3-2-4-8-23)29(34)38-21-27-17-30-22-39-27/h2-4,7-8,11-14,17,22,24-25,33H,5-6,9-10,15-16,18-21H2,1H3/t25-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| PubMed
| 38 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Binding affinity to HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073366
(CHEMBL122936 | {(S)-3-[Cyclopentylmethyl-(4-methox...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)O[C@H]1CCOC1)CC1CCCC1 Show InChI InChI=1S/C29H40N2O7S/c1-36-26-11-13-28(14-12-26)39(34,35)31(19-24-9-5-6-10-24)21-25(32)20-30(17-15-23-7-3-2-4-8-23)29(33)38-27-16-18-37-22-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-,27-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Binding affinity to HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50146641
(CHEMBL96348 | {(S)-1-(R)-1-Benzyl-3-[(N-tert-Butyl...)Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)NC(C)(C)C Show InChI InChI=1S/C23H39N3O6S/c1-17(2)14-26(33(29,30)25-23(3,4)5)15-21(27)20(13-18-9-7-6-8-10-18)24-22(28)32-19-11-12-31-16-19/h6-10,17,19-21,25,27H,11-16H2,1-5H3,(H,24,28)/t19-,20-,21+/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibitory activity of the compound against HIV-I protease was determined |
J Med Chem 47: 2768-75 (2004)
Article DOI: 10.1021/jm030543u BindingDB Entry DOI: 10.7270/Q2319VB4 |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073362
(CHEMBL264550 | N-Cyclopentylmethyl-N-{(S)-2-hydrox...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CC1CCCC1 Show InChI InChI=1S/C34H43N3O6S/c1-43-29-15-17-30(18-16-29)44(41,42)37(22-26-11-5-6-12-26)24-28(38)23-36(20-19-25-9-3-2-4-10-25)34(40)35-33-31-14-8-7-13-27(31)21-32(33)39/h2-4,7-10,13-18,26,28,32-33,38-39H,5-6,11-12,19-24H2,1H3,(H,35,40)/t28-,32+,33-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Binding affinity of the compound against HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | |
Neutrophil collagenase
(Homo sapiens (Human)) | BDBM26550
(2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...)Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 43 | -41.6 | n/a | n/a | n/a | n/a | n/a | 7.4 | 22 |
Vertex Pharmaceuticals
| Assay Description A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en... |
Bioorg Med Chem Lett 18: 44-8 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8 |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073354
(CHEMBL331879 | {(S)-3-[Cyclopentylmethyl-(4-methox...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)O[C@@H]1CO[C@H]2OCC[C@@H]12)CC1CCCC1 Show InChI InChI=1S/C31H42N2O8S/c1-38-26-11-13-27(14-12-26)42(36,37)33(19-24-9-5-6-10-24)21-25(34)20-32(17-15-23-7-3-2-4-8-23)31(35)41-29-22-40-30-28(29)16-18-39-30/h2-4,7-8,11-14,24-25,28-30,34H,5-6,9-10,15-22H2,1H3/t25-,28-,29+,30+/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Binding affinity to HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]
(Homo sapiens (Human)) | BDBM26557
(3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}cyclopent...)Show InChI InChI=1S/C15H18O3S2/c1-2-3-10-18-12-4-7-14(8-5-12)20(16,17)15-9-6-13(19)11-15/h4-5,7-8,13,15,19H,6,9-11H2,1H3 | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| 50 | -41.3 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Vertex Pharmaceuticals
| Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep... |
Bioorg Med Chem Lett 18: 44-8 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50020712
(10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5...)Show SMILES [#6]-[#7](-[#6])-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12 Show InChI InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 | Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank Article PubMed
| 63 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by PDSP Ki Database
| |
Biol Psychiatry 55: 320-2 (2004)
Article DOI: 10.1016/j.biopsych.2003.07.006 BindingDB Entry DOI: 10.7270/Q2K64GMB |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50073357
(CHEMBL332564 | {(S)-3-[Cyclopentylmethyl-(4-methox...)Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCC1COCO1)CC1CCCC1 Show InChI InChI=1S/C29H40N2O8S/c1-36-26-11-13-28(14-12-26)40(34,35)31(17-24-9-5-6-10-24)19-25(32)18-30(16-15-23-7-3-2-4-8-23)29(33)38-21-27-20-37-22-39-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-,27?/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 65 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description Binding affinity to HIV-1 protease was determined |
Bioorg Med Chem Lett 8: 3631-6 (1999)
BindingDB Entry DOI: 10.7270/Q2MC8Z5V |
More data for this Ligand-Target Pair | |