Found 870 hits with Last Name = 'welch' and Initial = 'pk' 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)) | BDBM50193774
((+)1-(3-((2S,4R)-4-(4-fluorobenzyl)piperidin-2-yl)...)Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)cc(c1)C(C)=O Show InChI InChI=1S/C26H32FN3O3/c1-17(31)21-14-22(18(2)32)16-25(15-21)30-26(33)29-10-3-4-24-13-20(9-11-28-24)12-19-5-7-23(27)8-6-19/h5-8,14-16,20,24,28H,3-4,9-13H2,1-2H3,(H2,29,30,33)/t20-,24-/m0/s1 | PDB
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| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Neutrophil collagenase
(Homo sapiens (Human)) | BDBM50064345
((3S,5R,14S)-3-(2-Biphenyl-4-yl-ethyl)-14-methylcar...)Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccc(cc2)-c2ccccc2)C(=O)N1)C(O)=O Show InChI InChI=1S/C28H36N4O5/c1-29-26(34)22-9-5-6-18-30-25(33)17-16-24(28(36)37)31-23(27(35)32-22)15-12-19-10-13-21(14-11-19)20-7-3-2-4-8-20/h2-4,7-8,10-11,13-14,22-24,31H,5-6,9,12,15-18H2,1H3,(H,29,34)(H,30,33)(H,32,35)(H,36,37)/t22-,23-,24+/m0/s1 | PDB
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| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The DuPont Merck Pharmaceutical Co.
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-8 |
J Med Chem 41: 1749-51 (1998)
Article DOI: 10.1021/jm970850y
BindingDB Entry DOI: 10.7270/Q2BK1BFX |
More data for this
Ligand-Target Pair | |
Neutrophil collagenase
(Homo sapiens (Human)) | BDBM50064346
((8R,10S,13S)-13-Methylcarbamoyl-5,11,16-trioxo-10-...)Show SMILES CNC(=O)[C@@H]1CCC(=O)OCCNC(=O)CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)N1)C(O)=O Show InChI InChI=1S/C23H32N4O7/c1-24-21(30)16-10-12-20(29)34-14-13-25-19(28)11-9-18(23(32)33)26-17(22(31)27-16)8-7-15-5-3-2-4-6-15/h2-6,16-18,26H,7-14H2,1H3,(H,24,30)(H,25,28)(H,27,31)(H,32,33)/t16-,17-,18+/m0/s1 | PDB
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| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The DuPont Merck Pharmaceutical Co.
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-8 |
J Med Chem 41: 1749-51 (1998)
Article DOI: 10.1021/jm970850y
BindingDB Entry DOI: 10.7270/Q2BK1BFX |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50104969
((R)-N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-2-(4-methoxy...)Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)CC(=O)NO Show InChI InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1 | PDB
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| <10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-2 (MMP-2) |
Bioorg Med Chem Lett 7: 2331-2336 (1997)
Article DOI: 10.1016/S0960-894X(97)00182-0
BindingDB Entry DOI: 10.7270/Q2TH8MQ4 |
More data for this
Ligand-Target Pair | |
Interstitial collagenase
(Homo sapiens (Human)) | BDBM50104969
((R)-N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-2-(4-methoxy...)Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)CC(=O)NO Show InChI InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1 | PDB
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| <10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-1 (MMP-1) |
Bioorg Med Chem Lett 7: 2331-2336 (1997)
Article DOI: 10.1016/S0960-894X(97)00182-0
BindingDB Entry DOI: 10.7270/Q2TH8MQ4 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50104969
((R)-N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-2-(4-methoxy...)Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)CC(=O)NO Show InChI InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1 | PDB
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| <10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
Bioorg Med Chem Lett 7: 2331-2336 (1997)
Article DOI: 10.1016/S0960-894X(97)00182-0
BindingDB Entry DOI: 10.7270/Q2TH8MQ4 |
More data for this
Ligand-Target Pair | |
Stromelysin-1
(Homo sapiens (Human)) | BDBM50104969
((R)-N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-2-(4-methoxy...)Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)CC(=O)NO Show InChI InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1 | PDB
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| <10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-3 (MMP-3) |
Bioorg Med Chem Lett 7: 2331-2336 (1997)
Article DOI: 10.1016/S0960-894X(97)00182-0
BindingDB Entry DOI: 10.7270/Q2TH8MQ4 |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193770
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-oxopropyl)pi...)Show SMILES CC(=O)CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O Show InChI InChI=1S/C29H36FN3O4/c1-19(34)18-33-12-10-23(13-22-6-8-26(30)9-7-22)14-28(33)5-4-11-31-29(37)32-27-16-24(20(2)35)15-25(17-27)21(3)36/h6-9,15-17,23,28H,4-5,10-14,18H2,1-3H3,(H2,31,32,37)/t23-,28-/m0/s1 | PDB
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| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Neutrophil collagenase
(Homo sapiens (Human)) | BDBM50064344
((3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-phene...)Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C22H32N4O5/c1-23-20(28)16-9-5-6-14-24-19(27)13-12-18(22(30)31)25-17(21(29)26-16)11-10-15-7-3-2-4-8-15/h2-4,7-8,16-18,25H,5-6,9-14H2,1H3,(H,23,28)(H,24,27)(H,26,29)(H,30,31)/t16-,17-,18+/m0/s1 | PDB
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| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The DuPont Merck Pharmaceutical Co.
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-8 |
J Med Chem 41: 1749-51 (1998)
Article DOI: 10.1021/jm970850y
BindingDB Entry DOI: 10.7270/Q2BK1BFX |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193763
((+)1-(3-((2S,4R)-4-(4-fluorobenzyl)piperidin-2-yl)...)Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)c1 Show InChI InChI=1S/C24H30FN3O2/c1-17(29)20-4-2-5-23(16-20)28-24(30)27-12-3-6-22-15-19(11-13-26-22)14-18-7-9-21(25)10-8-18/h2,4-5,7-10,16,19,22,26H,3,6,11-15H2,1H3,(H2,27,28,30)/t19-,22-/m0/s1 | PDB
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193764
((2S,4R)-2-{3-[3-(3,5-diacetyl-phenyl)-ureido]-prop...)Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(N)=N)cc(c1)C(C)=O Show InChI InChI=1S/C27H34FN5O3/c1-17(34)21-14-22(18(2)35)16-24(15-21)32-27(36)31-10-3-4-25-13-20(9-11-33(25)26(29)30)12-19-5-7-23(28)8-6-19/h5-8,14-16,20,25H,3-4,9-13H2,1-2H3,(H3,29,30)(H2,31,32,36)/t20-,25-/m0/s1 | PDB
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| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50193764
((2S,4R)-2-{3-[3-(3,5-diacetyl-phenyl)-ureido]-prop...)Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(N)=N)cc(c1)C(C)=O Show InChI InChI=1S/C27H34FN5O3/c1-17(34)21-14-22(18(2)35)16-24(15-21)32-27(36)31-10-3-4-25-13-20(9-11-33(25)26(29)30)12-19-5-7-23(28)8-6-19/h5-8,14-16,20,25H,3-4,9-13H2,1-2H3,(H3,29,30)(H2,31,32,36)/t20-,25-/m0/s1 | NCI pathway
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| 31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50193768
((+/-)1-(3-acetylphenyl)-3-(3-((2S,4R)-4-benzylpipe...)Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1 Show InChI InChI=1S/C24H31N3O2/c1-18(28)21-9-5-10-23(17-21)27-24(29)26-13-6-11-22-16-20(12-14-25-22)15-19-7-3-2-4-8-19/h2-5,7-10,17,20,22,25H,6,11-16H2,1H3,(H2,26,27,29)/t20-,22-/m0/s1 | NCI pathway
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| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50193762
((+)1-(3-((2S,4R)-4-benzylpiperidin-2-yl)propyl)-3-...)Show SMILES O=C(NCCC[C@H]1C[C@H](Cc2ccccc2)CCN1)Nc1cccc(c1)C#N Show InChI InChI=1S/C23H28N4O/c24-17-20-8-4-9-22(16-20)27-23(28)26-12-5-10-21-15-19(11-13-25-21)14-18-6-2-1-3-7-18/h1-4,6-9,16,19,21,25H,5,10-15H2,(H2,26,27,28)/t19-,21-/m0/s1 | NCI pathway
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| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50193762
((+)1-(3-((2S,4R)-4-benzylpiperidin-2-yl)propyl)-3-...)Show SMILES O=C(NCCC[C@H]1C[C@H](Cc2ccccc2)CCN1)Nc1cccc(c1)C#N Show InChI InChI=1S/C23H28N4O/c24-17-20-8-4-9-22(16-20)27-23(28)26-12-5-10-21-15-19(11-13-25-21)14-18-6-2-1-3-7-18/h1-4,6-9,16,19,21,25H,5,10-15H2,(H2,26,27,28)/t19-,21-/m0/s1 | NCI pathway
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| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193762
((+)1-(3-((2S,4R)-4-benzylpiperidin-2-yl)propyl)-3-...)Show SMILES O=C(NCCC[C@H]1C[C@H](Cc2ccccc2)CCN1)Nc1cccc(c1)C#N Show InChI InChI=1S/C23H28N4O/c24-17-20-8-4-9-22(16-20)27-23(28)26-12-5-10-21-15-19(11-13-25-21)14-18-6-2-1-3-7-18/h1-4,6-9,16,19,21,25H,5,10-15H2,(H2,26,27,28)/t19-,21-/m0/s1 | PDB
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| 35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193762
((+)1-(3-((2S,4R)-4-benzylpiperidin-2-yl)propyl)-3-...)Show SMILES O=C(NCCC[C@H]1C[C@H](Cc2ccccc2)CCN1)Nc1cccc(c1)C#N Show InChI InChI=1S/C23H28N4O/c24-17-20-8-4-9-22(16-20)27-23(28)26-12-5-10-21-15-19(11-13-25-21)14-18-6-2-1-3-7-18/h1-4,6-9,16,19,21,25H,5,10-15H2,(H2,26,27,28)/t19-,21-/m0/s1 | PDB
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| 35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50193762
((+)1-(3-((2S,4R)-4-benzylpiperidin-2-yl)propyl)-3-...)Show SMILES O=C(NCCC[C@H]1C[C@H](Cc2ccccc2)CCN1)Nc1cccc(c1)C#N Show InChI InChI=1S/C23H28N4O/c24-17-20-8-4-9-22(16-20)27-23(28)26-12-5-10-21-15-19(11-13-25-21)14-18-6-2-1-3-7-18/h1-4,6-9,16,19,21,25H,5,10-15H2,(H2,26,27,28)/t19-,21-/m0/s1 | Reactome pathway
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| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of NET |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50193762
((+)1-(3-((2S,4R)-4-benzylpiperidin-2-yl)propyl)-3-...)Show SMILES O=C(NCCC[C@H]1C[C@H](Cc2ccccc2)CCN1)Nc1cccc(c1)C#N Show InChI InChI=1S/C23H28N4O/c24-17-20-8-4-9-22(16-20)27-23(28)26-12-5-10-21-15-19(11-13-25-21)14-18-6-2-1-3-7-18/h1-4,6-9,16,19,21,25H,5,10-15H2,(H2,26,27,28)/t19-,21-/m0/s1 | Reactome pathway
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| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of NET |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50193768
((+/-)1-(3-acetylphenyl)-3-(3-((2S,4R)-4-benzylpipe...)Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1 Show InChI InChI=1S/C24H31N3O2/c1-18(28)21-9-5-10-23(17-21)27-24(29)26-13-6-11-22-16-20(12-14-25-22)15-19-7-3-2-4-8-19/h2-5,7-10,17,20,22,25H,6,11-16H2,1H3,(H2,26,27,29)/t20-,22-/m0/s1 | Reactome pathway
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| 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of NET |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193760
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-hydroxyethyl...)Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)cc(c1)C(C)=O Show InChI InChI=1S/C28H36FN3O4/c1-19(34)23-16-24(20(2)35)18-26(17-23)31-28(36)30-10-3-4-27-15-22(9-11-32(27)12-13-33)14-21-5-7-25(29)8-6-21/h5-8,16-18,22,27,33H,3-4,9-15H2,1-2H3,(H2,30,31,36)/t22-,27-/m0/s1 | PDB
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| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193768
((+/-)1-(3-acetylphenyl)-3-(3-((2S,4R)-4-benzylpipe...)Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1 Show InChI InChI=1S/C24H31N3O2/c1-18(28)21-9-5-10-23(17-21)27-24(29)26-13-6-11-22-16-20(12-14-25-22)15-19-7-3-2-4-8-19/h2-5,7-10,17,20,22,25H,6,11-16H2,1H3,(H2,26,27,29)/t20-,22-/m0/s1 | PDB
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| 42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193769
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-fluoroethyl)...)Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCF)cc(c1)C(C)=O Show InChI InChI=1S/C28H35F2N3O3/c1-19(34)23-16-24(20(2)35)18-26(17-23)32-28(36)31-11-3-4-27-15-22(9-12-33(27)13-10-29)14-21-5-7-25(30)8-6-21/h5-8,16-18,22,27H,3-4,9-15H2,1-2H3,(H2,31,32,36)/t22-,27-/m0/s1 | PDB
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| 49 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193781
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-hydroxyethyl...)Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)c1 Show InChI InChI=1S/C26H34FN3O3/c1-19(32)22-4-2-5-24(18-22)29-26(33)28-12-3-6-25-17-21(11-13-30(25)14-15-31)16-20-7-9-23(27)10-8-20/h2,4-5,7-10,18,21,25,31H,3,6,11-17H2,1H3,(H2,28,29,33)/t21-,25-/m0/s1 | PDB
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| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193759
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-allylpiperidin-...)Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC=C)cc(c1)C(C)=O Show InChI InChI=1S/C29H36FN3O3/c1-4-13-33-14-11-23(15-22-7-9-26(30)10-8-22)16-28(33)6-5-12-31-29(36)32-27-18-24(20(2)34)17-25(19-27)21(3)35/h4,7-10,17-19,23,28H,1,5-6,11-16H2,2-3H3,(H2,31,32,36)/t23-,28-/m0/s1 | PDB
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| 69 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50193774
((+)1-(3-((2S,4R)-4-(4-fluorobenzyl)piperidin-2-yl)...)Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)cc(c1)C(C)=O Show InChI InChI=1S/C26H32FN3O3/c1-17(31)21-14-22(18(2)32)16-25(15-21)30-26(33)29-10-3-4-24-13-20(9-11-28-24)12-19-5-7-23(27)8-6-19/h5-8,14-16,20,24,28H,3-4,9-13H2,1-2H3,(H2,29,30,33)/t20-,24-/m0/s1 | Reactome pathway
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| 95 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of NET |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50193779
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-methylpiperidin...)Show SMILES CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(c1)C(C)=O Show InChI InChI=1S/C25H32FN3O2/c1-18(30)21-5-3-6-23(17-21)28-25(31)27-13-4-7-24-16-20(12-14-29(24)2)15-19-8-10-22(26)11-9-19/h3,5-6,8-11,17,20,24H,4,7,12-16H2,1-2H3,(H2,27,28,31)/t20-,24-/m0/s1 | NCI pathway
Reactome pathway
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| 96 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193777
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(cyclopropylmet...)Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC2CC2)c1 Show InChI InChI=1S/C28H36FN3O2/c1-20(33)24-4-2-5-26(18-24)31-28(34)30-14-3-6-27-17-23(13-15-32(27)19-22-7-8-22)16-21-9-11-25(29)12-10-21/h2,4-5,9-12,18,22-23,27H,3,6-8,13-17,19H2,1H3,(H2,30,31,34)/t23-,27-/m0/s1 | PDB
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| 117 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50193774
((+)1-(3-((2S,4R)-4-(4-fluorobenzyl)piperidin-2-yl)...)Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)cc(c1)C(C)=O Show InChI InChI=1S/C26H32FN3O3/c1-17(31)21-14-22(18(2)32)16-25(15-21)30-26(33)29-10-3-4-24-13-20(9-11-28-24)12-19-5-7-23(27)8-6-19/h5-8,14-16,20,24,28H,3-4,9-13H2,1-2H3,(H2,29,30,33)/t20-,24-/m0/s1 | NCI pathway
Reactome pathway
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| 119 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50193765
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-propylpiperidin...)Show SMILES CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O Show InChI InChI=1S/C29H38FN3O3/c1-4-13-33-14-11-23(15-22-7-9-26(30)10-8-22)16-28(33)6-5-12-31-29(36)32-27-18-24(20(2)34)17-25(19-27)21(3)35/h7-10,17-19,23,28H,4-6,11-16H2,1-3H3,(H2,31,32,36)/t23-,28-/m0/s1 | NCI pathway
Reactome pathway
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| 157 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193765
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-propylpiperidin...)Show SMILES CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O Show InChI InChI=1S/C29H38FN3O3/c1-4-13-33-14-11-23(15-22-7-9-26(30)10-8-22)16-28(33)6-5-12-31-29(36)32-27-18-24(20(2)34)17-25(19-27)21(3)35/h7-10,17-19,23,28H,4-6,11-16H2,1-3H3,(H2,31,32,36)/t23-,28-/m0/s1 | PDB
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| 166 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50290164
((R)-3-[(S)-2-(4-Methoxy-phenyl)-1-methylcarbamoyl-...)Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)CC(O)=O Show InChI InChI=1S/C19H28N2O5/c1-12(2)9-14(11-17(22)23)18(24)21-16(19(25)20-3)10-13-5-7-15(26-4)8-6-13/h5-8,12,14,16H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1 | PDB
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| 184 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
Bioorg Med Chem Lett 7: 2331-2336 (1997)
Article DOI: 10.1016/S0960-894X(97)00182-0
BindingDB Entry DOI: 10.7270/Q2TH8MQ4 |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50290160
(3-[(S)-2-(4-Methoxy-phenyl)-1-methylcarbamoyl-ethy...)Show SMILES CCCCCCC(CC(=O)NO)S(=O)(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC Show InChI InChI=1S/C20H33N3O6S/c1-4-5-6-7-8-17(14-19(24)22-26)30(27,28)23-18(20(25)21-2)13-15-9-11-16(29-3)12-10-15/h9-12,17-18,23,26H,4-8,13-14H2,1-3H3,(H,21,25)(H,22,24)/t17?,18-/m0/s1 | PDB
MMDB
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| 210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
Bioorg Med Chem Lett 7: 2331-2336 (1997)
Article DOI: 10.1016/S0960-894X(97)00182-0
BindingDB Entry DOI: 10.7270/Q2TH8MQ4 |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193775
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(3-hydroxypropy...)Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCCO)cc(c1)C(C)=O Show InChI InChI=1S/C29H38FN3O4/c1-20(35)24-17-25(21(2)36)19-27(18-24)32-29(37)31-11-3-5-28-16-23(10-13-33(28)12-4-14-34)15-22-6-8-26(30)9-7-22/h6-9,17-19,23,28,34H,3-5,10-16H2,1-2H3,(H2,31,32,37)/t23-,28-/m0/s1 | PDB
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| 212 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193771
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-allylpiperidin-...)Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC=C)c1 Show InChI InChI=1S/C27H34FN3O2/c1-3-15-31-16-13-22(17-21-9-11-24(28)12-10-21)18-26(31)8-5-14-29-27(33)30-25-7-4-6-23(19-25)20(2)32/h3-4,6-7,9-12,19,22,26H,1,5,8,13-18H2,2H3,(H2,29,30,33)/t22-,26-/m0/s1 | PDB
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| 217 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50193763
((+)1-(3-((2S,4R)-4-(4-fluorobenzyl)piperidin-2-yl)...)Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)c1 Show InChI InChI=1S/C24H30FN3O2/c1-17(29)20-4-2-5-23(16-20)28-24(30)27-12-3-6-22-15-19(11-13-26-22)14-18-7-9-21(25)10-8-18/h2,4-5,7-10,16,19,22,26H,3,6,11-15H2,1H3,(H2,27,28,30)/t19-,22-/m0/s1 | NCI pathway
Reactome pathway
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| 219 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193776
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-propionylpiperi...)Show SMILES CCC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O Show InChI InChI=1S/C29H36FN3O4/c1-4-28(36)33-13-11-22(14-21-7-9-25(30)10-8-21)15-27(33)6-5-12-31-29(37)32-26-17-23(19(2)34)16-24(18-26)20(3)35/h7-10,16-18,22,27H,4-6,11-15H2,1-3H3,(H2,31,32,37)/t22-,27-/m0/s1 | PDB
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| 224 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50193763
((+)1-(3-((2S,4R)-4-(4-fluorobenzyl)piperidin-2-yl)...)Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)c1 Show InChI InChI=1S/C24H30FN3O2/c1-17(29)20-4-2-5-23(16-20)28-24(30)27-12-3-6-22-15-19(11-13-26-22)14-18-7-9-21(25)10-8-18/h2,4-5,7-10,16,19,22,26H,3,6,11-15H2,1H3,(H2,27,28,30)/t19-,22-/m0/s1 | Reactome pathway
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| 233 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of NET |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50064346
((8R,10S,13S)-13-Methylcarbamoyl-5,11,16-trioxo-10-...)Show SMILES CNC(=O)[C@@H]1CCC(=O)OCCNC(=O)CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)N1)C(O)=O Show InChI InChI=1S/C23H32N4O7/c1-24-21(30)16-10-12-20(29)34-14-13-25-19(28)11-9-18(23(32)33)26-17(22(31)27-16)8-7-15-5-3-2-4-6-15/h2-6,16-18,26H,7-14H2,1H3,(H,24,30)(H,25,28)(H,27,31)(H,32,33)/t16-,17-,18+/m0/s1 | PDB
MMDB
Reactome pathway
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| 238 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The DuPont Merck Pharmaceutical Co.
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-2 |
J Med Chem 41: 1749-51 (1998)
Article DOI: 10.1021/jm970850y
BindingDB Entry DOI: 10.7270/Q2BK1BFX |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50064345
((3S,5R,14S)-3-(2-Biphenyl-4-yl-ethyl)-14-methylcar...)Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccc(cc2)-c2ccccc2)C(=O)N1)C(O)=O Show InChI InChI=1S/C28H36N4O5/c1-29-26(34)22-9-5-6-18-30-25(33)17-16-24(28(36)37)31-23(27(35)32-22)15-12-19-10-13-21(14-11-19)20-7-3-2-4-8-20/h2-4,7-8,10-11,13-14,22-24,31H,5-6,9,12,15-18H2,1H3,(H,29,34)(H,30,33)(H,32,35)(H,36,37)/t22-,23-,24+/m0/s1 | PDB
MMDB
Reactome pathway
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| 249 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The DuPont Merck Pharmaceutical Co.
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-2 |
J Med Chem 41: 1749-51 (1998)
Article DOI: 10.1021/jm970850y
BindingDB Entry DOI: 10.7270/Q2BK1BFX |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50193777
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(cyclopropylmet...)Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC2CC2)c1 Show InChI InChI=1S/C28H36FN3O2/c1-20(33)24-4-2-5-26(18-24)31-28(34)30-14-3-6-27-17-23(13-15-32(27)19-22-7-8-22)16-21-9-11-25(29)12-10-21/h2,4-5,9-12,18,22-23,27H,3,6-8,13-17,19H2,1H3,(H2,30,31,34)/t23-,27-/m0/s1 | NCI pathway
Reactome pathway
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| 251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50193779
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-methylpiperidin...)Show SMILES CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(c1)C(C)=O Show InChI InChI=1S/C25H32FN3O2/c1-18(30)21-5-3-6-23(17-21)28-25(31)27-13-4-7-24-16-20(12-14-29(24)2)15-19-8-10-22(26)11-9-19/h3,5-6,8-11,17,20,24H,4,7,12-16H2,1-2H3,(H2,27,28,31)/t20-,24-/m0/s1 | Reactome pathway
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| 257 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of NET |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50064345
((3S,5R,14S)-3-(2-Biphenyl-4-yl-ethyl)-14-methylcar...)Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccc(cc2)-c2ccccc2)C(=O)N1)C(O)=O Show InChI InChI=1S/C28H36N4O5/c1-29-26(34)22-9-5-6-18-30-25(33)17-16-24(28(36)37)31-23(27(35)32-22)15-12-19-10-13-21(14-11-19)20-7-3-2-4-8-20/h2-4,7-8,10-11,13-14,22-24,31H,5-6,9,12,15-18H2,1H3,(H,29,34)(H,30,33)(H,32,35)(H,36,37)/t22-,23-,24+/m0/s1 | PDB
MMDB
Reactome pathway
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| 288 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The DuPont Merck Pharmaceutical Co.
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
J Med Chem 41: 1749-51 (1998)
Article DOI: 10.1021/jm970850y
BindingDB Entry DOI: 10.7270/Q2BK1BFX |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50290163
(3-[(S)-2-(4-Methoxy-phenyl)-1-methylcarbamoyl-ethy...)Show SMILES CCCCCCC(CC(O)=O)S(=O)(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC Show InChI InChI=1S/C20H32N2O6S/c1-4-5-6-7-8-17(14-19(23)24)29(26,27)22-18(20(25)21-2)13-15-9-11-16(28-3)12-10-15/h9-12,17-18,22H,4-8,13-14H2,1-3H3,(H,21,25)(H,23,24)/t17?,18-/m0/s1 | PDB
MMDB
Reactome pathway
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| 290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
Bioorg Med Chem Lett 7: 2331-2336 (1997)
Article DOI: 10.1016/S0960-894X(97)00182-0
BindingDB Entry DOI: 10.7270/Q2TH8MQ4 |
More data for this
Ligand-Target Pair | |
Neutrophil collagenase
(Homo sapiens (Human)) | BDBM50064342
((R)-2-[(S)-1-((S)-5-Acetylamino-1-methylcarbamoyl-...)Show SMILES CNC(=O)CC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)NC)C(O)=O Show InChI InChI=1S/C25H39N5O6/c1-17(31)28-16-8-7-11-19(23(33)27-3)30-24(34)20(13-12-18-9-5-4-6-10-18)29-21(25(35)36)14-15-22(32)26-2/h4-6,9-10,19-21,29H,7-8,11-16H2,1-3H3,(H,26,32)(H,27,33)(H,28,31)(H,30,34)(H,35,36)/t19-,20-,21+/m0/s1 | PDB
MMDB
Reactome pathway
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| 293 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The DuPont Merck Pharmaceutical Co.
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-8 |
J Med Chem 41: 1749-51 (1998)
Article DOI: 10.1021/jm970850y
BindingDB Entry DOI: 10.7270/Q2BK1BFX |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193767
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-propylpiperidin...)Show SMILES CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(c1)C(C)=O Show InChI InChI=1S/C27H36FN3O2/c1-3-15-31-16-13-22(17-21-9-11-24(28)12-10-21)18-26(31)8-5-14-29-27(33)30-25-7-4-6-23(19-25)20(2)32/h4,6-7,9-12,19,22,26H,3,5,8,13-18H2,1-2H3,(H2,29,30,33)/t22-,26-/m0/s1 | PDB
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| 296 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50193759
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-allylpiperidin-...)Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC=C)cc(c1)C(C)=O Show InChI InChI=1S/C29H36FN3O3/c1-4-13-33-14-11-23(15-22-7-9-26(30)10-8-22)16-28(33)6-5-12-31-29(36)32-27-18-24(20(2)34)17-25(19-27)21(3)35/h4,7-10,17-19,23,28H,1,5-6,11-16H2,2-3H3,(H2,31,32,36)/t23-,28-/m0/s1 | NCI pathway
Reactome pathway
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| 297 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193758
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(prop-2-ynyl)pi...)Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC#C)cc(c1)C(C)=O Show InChI InChI=1S/C29H34FN3O3/c1-4-13-33-14-11-23(15-22-7-9-26(30)10-8-22)16-28(33)6-5-12-31-29(36)32-27-18-24(20(2)34)17-25(19-27)21(3)35/h1,7-10,17-19,23,28H,5-6,11-16H2,2-3H3,(H2,31,32,36)/t23-,28-/m0/s1 | PDB
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| 305 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50193769
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-fluoroethyl)...)Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCF)cc(c1)C(C)=O Show InChI InChI=1S/C28H35F2N3O3/c1-19(34)23-16-24(20(2)35)18-26(17-23)32-28(36)31-11-3-4-27-15-22(9-12-33(27)13-10-29)14-21-5-7-25(30)8-6-21/h5-8,16-18,22,27H,3-4,9-15H2,1-2H3,(H2,31,32,36)/t22-,27-/m0/s1 | Reactome pathway
KEGG
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| 317 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of NET |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193773
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2,2-difluoroet...)Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(F)F)cc(c1)C(C)=O Show InChI InChI=1S/C28H34F3N3O3/c1-18(35)22-14-23(19(2)36)16-25(15-22)33-28(37)32-10-3-4-26-13-21(9-11-34(26)17-27(30)31)12-20-5-7-24(29)8-6-20/h5-8,14-16,21,26-27H,3-4,9-13,17H2,1-2H3,(H2,32,33,37)/t21-,26-/m0/s1 | PDB
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| 328 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of 5HTT |
Bioorg Med Chem Lett 16: 5695-9 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ |
More data for this
Ligand-Target Pair | |
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