Found 499 hits with Last Name = 'andrews' and Initial = 'rc' 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 |
|---|
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50368883
(CHEMBL1159458)Show SMILES COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@@]3(C)O[C@]3(C)OC(C)(C)[C@](C)(O)[C@@](C)(O)[C@H]3O)cc2O)cc1O |r| Show InChI InChI=1S/C36H52O15/c1-29(2)34(7,44)31(4,43)27(42)33(6,50-29)51-32(5)28(49-30(3,18-37)35(8,45)36(32,9)46)48-20-16-23(40)26(24(41)17-20)21(38)13-11-19-12-14-25(47-10)22(39)15-19/h12,14-17,27-28,37,39-46H,11,13,18H2,1-10H3/t27-,28-,30-,31+,32+,33+,34+,35-,36-/m1/s1 | UniProtKB/SwissProt
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| CHEMBL
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| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039276
((1S,9aR,11aS)-9a,11a-Dimethyl-1-nonanoyl-1,2,3,3a,...)Show SMILES CCCCCCCCC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C |t:16| Show InChI InChI=1S/C27H43NO2/c1-4-5-6-7-8-9-10-24(30)23-12-11-21-20-18-28-25-17-19(29)13-15-27(25,3)22(20)14-16-26(21,23)2/h20-23H,4-18H2,1-3H3/t20?,21?,22?,23-,26+,27-/m1/s1 | UniProtKB/SwissProt
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039277
((1S,9aR,11aS)-6,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)Show SMILES CC1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)NC45CC6CC(CC(C6)C4)C5)C3CN=C12 |t:37,TLB:27:22:29:26.28.25,27:26:29:22.21.23,THB:25:24:21:26.28.27,25:26:21:24.29.23| Show InChI InChI=1S/C30H44N2O2/c1-17-25(33)7-9-29(3)23-6-8-28(2)22(21(23)16-31-26(17)29)4-5-24(28)27(34)32-30-13-18-10-19(14-30)12-20(11-18)15-30/h17-24H,4-16H2,1-3H3,(H,32,34)/t17?,18?,19?,20?,21?,22?,23?,24-,28+,29-,30?/m1/s1 | UniProtKB/SwissProt
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
Interstitial collagenase
(Homo sapiens (Human)) | BDBM50063920
((R)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-propy...)Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CC(=O)NO)C(C)(C)C Show InChI InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-1 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50063920
((R)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-propy...)Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CC(=O)NO)C(C)(C)C Show InChI InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039315
((1S,9aR,11aS)-5,9a,11a-Trimethyl-1-(3-methyl-butyr...)Show SMILES CC(C)CC(=O)[C@H]1CCC2C3CN(C)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C |t:14| Show InChI InChI=1S/C24H37NO2/c1-15(2)12-21(27)20-7-6-18-17-14-25(5)22-13-16(26)8-10-24(22,4)19(17)9-11-23(18,20)3/h13,15,17-20H,6-12,14H2,1-5H3/t17?,18?,19?,20-,23+,24-/m1/s1 | UniProtKB/SwissProt
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| 3.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039273
((1S,9aR,11aS)-6-Bromo-9a,11a-dimethyl-1-(3-methyl-...)Show SMILES CC(C)CC(=O)[C@H]1CCC2C3CN=C4C(Br)C(=O)CC[C@]4(C)C3CC[C@]12C |t:12| Show InChI InChI=1S/C23H34BrNO2/c1-13(2)11-19(27)17-6-5-15-14-12-25-21-20(24)18(26)8-10-23(21,4)16(14)7-9-22(15,17)3/h13-17,20H,5-12H2,1-4H3/t14?,15?,16?,17-,20?,22+,23-/m1/s1 | UniProtKB/SwissProt
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| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039316
((1S,9aR,11aS)-6,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)Show SMILES CC1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)NC(c4ccccc4)c4ccccc4)C3CN=C12 |t:39| Show InChI InChI=1S/C33H40N2O2/c1-21-28(36)17-19-33(3)26-16-18-32(2)25(24(26)20-34-30(21)33)14-15-27(32)31(37)35-29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,24-27,29H,14-20H2,1-3H3,(H,35,37)/t21?,24?,25?,26?,27-,32+,33-/m1/s1 | UniProtKB/SwissProt
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| 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039299
((1S,9aR,11aS)-1-(2-Cyclohexyl-acetyl)-9a,11a-dimet...)Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)CC1CCCCC1 |t:7| Show InChI InChI=1S/C26H39NO2/c1-25-13-11-21-19(16-27-24-15-18(28)10-12-26(21,24)2)20(25)8-9-22(25)23(29)14-17-6-4-3-5-7-17/h17,19-22H,3-16H2,1-2H3/t19?,20?,21?,22-,25+,26-/m1/s1 | UniProtKB/SwissProt
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039324
((1S,9aR,11aS)-6-Bromo-9a,11a-dimethyl-7-oxo-2,3,3a...)Show SMILES C[C@]12CCC3C(CN=C4C(Br)C(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2 |t:7,TLB:27:28:32:26.25.31,31:30:33:26.25.27,31:26:33:30.32.29,THB:27:26:32:28.33.29| Show InChI InChI=1S/C29H41BrN2O2/c1-27-7-5-21-19(15-31-25-24(30)23(33)6-8-28(21,25)2)20(27)3-4-22(27)26(34)32-29-12-16-9-17(13-29)11-18(10-16)14-29/h16-22,24H,3-15H2,1-2H3,(H,32,34)/t16?,17?,18?,19?,20?,21?,22-,24?,27+,28-,29?/m1/s1 | UniProtKB/SwissProt
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| 4.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039320
((4aR,6aS,7S)-1,4a,6a-Trimethyl-2-oxo-hexadecahydro...)Show SMILES CCN(CC)C(=O)[C@H]1CCC2C3CCC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C Show InChI InChI=1S/C24H40N2O2/c1-6-26(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(27)25(20)5)18(16)12-14-23(17,19)3/h16-20H,6-15H2,1-5H3/t16?,17?,18?,19-,20?,23+,24-/m1/s1 | UniProtKB/SwissProt
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039312
((1S,9aR,11aS)-5,6,9a,11a-Tetramethyl-7-oxo-2,3,3a,...)Show SMILES CN1CC2C3CC[C@H](C(=O)NC45CC6CC(CC(C6)C4)C5)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C(C)=C12 |t:38,TLB:18:13:20:17.19.16,18:17:20:13.12.14,THB:16:15:12:17.19.18,16:17:12:15.20.14| Show InChI InChI=1S/C31H46N2O2/c1-18-26(34)8-10-30(3)24-7-9-29(2)23(22(24)17-33(4)27(18)30)5-6-25(29)28(35)32-31-14-19-11-20(15-31)13-21(12-19)16-31/h19-25H,5-17H2,1-4H3,(H,32,35)/t19?,20?,21?,22?,23?,24?,25-,29+,30-,31?/m1/s1 | UniProtKB/SwissProt
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| 6.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039288
((1S,9aR,11aS)-5,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)Show SMILES CN1CC2C3CC[C@H](C(=O)NC(c4ccccc4)c4ccccc4)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C=C12 |t:39| Show InChI InChI=1S/C33H40N2O2/c1-32-19-17-27-25(21-35(3)29-20-24(36)16-18-33(27,29)2)26(32)14-15-28(32)31(37)34-30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,20,25-28,30H,14-19,21H2,1-3H3,(H,34,37)/t25?,26?,27?,28-,32+,33-/m1/s1 | UniProtKB/SwissProt
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| 6.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039286
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)Show SMILES [H][C@@]12CC[C@H](C(=O)OC3[C@@]4([H])C[C@]5([H])C[C@@]([H])(C[C@@]3([H])C5)C4)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CNC2=CC(=O)CC[C@]12C |wU:4.4,22.26,38.45,9.9,12.12,28.33,wD:18.19,15.15,1.0,26.30,t:37,TLB:21:9:20:15.17.14,21:15:20:8.9.11,THB:7:8:20:15.17.14,14:15:8:12.20.11,14:12:8:15.21.17,(6.48,-14.35,;6.48,-12.81,;7.93,-13.3,;8.85,-12.07,;7.96,-10.81,;8.36,-9.31,;7.26,-8.21,;9.84,-8.89,;10.94,-9.98,;12.28,-9.5,;12.32,-7.96,;11.25,-10.74,;11.25,-12.33,;11.18,-13.87,;12.66,-12.89,;13.69,-11.62,;15.14,-12.14,;12.28,-11.96,;10.95,-11.46,;9.52,-10.9,;9.75,-12.75,;13.69,-10.09,;6.5,-11.27,;6.48,-9.73,;5.18,-10.48,;3.82,-11.23,;3.81,-12.77,;3.81,-14.31,;5.13,-13.57,;5.13,-12.03,;5.14,-15.1,;3.8,-15.86,;2.46,-15.09,;1.15,-15.86,;-.18,-15.09,;-1.52,-15.86,;-.18,-13.55,;1.15,-12.77,;2.48,-13.55,;2.46,-12,)| Show InChI InChI=1S/C29H41NO3/c1-28-8-6-23-21(15-30-25-14-20(31)5-7-29(23,25)2)22(28)3-4-24(28)27(32)33-26-18-10-16-9-17(12-18)13-19(26)11-16/h14,16-19,21-24,26,30H,3-13,15H2,1-2H3/t16-,17+,18-,19+,21-,22-,23-,24+,26?,28-,29+/m0/s1 | UniProtKB/SwissProt
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| 6.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039268
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 |t:7| Show InChI InChI=1S/C38H42N2O2/c1-36-23-21-32-30(25-39-34-24-29(41)20-22-37(32,34)2)31(36)18-19-33(36)35(42)40-38(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,30-33H,18-25H2,1-2H3,(H,40,42)/t30?,31?,32?,33-,36+,37-/m1/s1 | UniProtKB/SwissProt
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| 8.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039321
((1S,9aR,11aS)-5,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)Show SMILES CN1CC2C3CC[C@H](C(=O)NC45CC6CC(CC(C6)C4)C5)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C=C12 |t:37,TLB:14:15:19:13.12.18,THB:14:13:19:15.20.16,16:17:12:15.20.14,16:15:12:17.19.18| Show InChI InChI=1S/C30H44N2O2/c1-28-9-7-24-22(17-32(3)26-13-21(33)6-8-29(24,26)2)23(28)4-5-25(28)27(34)31-30-14-18-10-19(15-30)12-20(11-18)16-30/h13,18-20,22-25H,4-12,14-17H2,1-3H3,(H,31,34)/t18?,19?,20?,22?,23?,24?,25-,28+,29-,30?/m1/s1 | UniProtKB/SwissProt
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| CHEMBL
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| 8.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039256
((1S,9aR,11aS)-6-Bromo-5,9a,11a-trimethyl-7-oxo-2,3...)Show SMILES CN1CC2C3CC[C@H](C(=O)NC45CC6CC(CC(C6)C4)C5)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C(Br)=C12 |t:38,TLB:14:15:19:13.12.18,18:17:20:13.12.14,18:13:20:17.19.16,THB:14:13:19:15.20.16| Show InChI InChI=1S/C30H43BrN2O2/c1-28-8-6-22-20(16-33(3)26-25(31)24(34)7-9-29(22,26)2)21(28)4-5-23(28)27(35)32-30-13-17-10-18(14-30)12-19(11-17)15-30/h17-23H,4-16H2,1-3H3,(H,32,35)/t17?,18?,19?,20?,21?,22?,23-,28+,29-,30?/m1/s1 | UniProtKB/SwissProt
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| 8.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039257
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(3-methyl-butyryl)...)Show SMILES CC(C)CC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C |t:12| Show InChI InChI=1S/C23H35NO2/c1-14(2)11-20(26)19-6-5-17-16-13-24-21-12-15(25)7-9-23(21,4)18(16)8-10-22(17,19)3/h14,16-19H,5-13H2,1-4H3/t16?,17?,18?,19-,22+,23-/m1/s1 | UniProtKB/SwissProt
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| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50103099
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1 Show InChI InChI=1S/C19H32N4O4S/c1-6-13(5)16(18(26)22-19-20-8-9-28-19)21-17(25)14(10-12(3)4)15(7-2)23(27)11-24/h8-9,11-16,27H,6-7,10H2,1-5H3,(H,21,25)(H,20,22,26)/t13-,14+,15-,16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
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| PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039314
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2 |t:7,TLB:26:27:31:25.24.30,THB:26:25:31:27.32.28,28:29:24:27.32.26,28:27:24:29.31.30| Show InChI InChI=1S/C29H42N2O2/c1-27-8-6-23-21(16-30-25-12-20(32)5-7-28(23,25)2)22(27)3-4-24(27)26(33)31-29-13-17-9-18(14-29)11-19(10-17)15-29/h17-19,21-24H,3-16H2,1-2H3,(H,31,33)/t17?,18?,19?,21?,22?,23?,24-,27+,28-,29?/m1/s1 | UniProtKB/SwissProt
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| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039318
((1S,9aR,11aS)-1-Butyryl-9a,11a-dimethyl-1,2,3,3a,3...)Show SMILES CCCC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C |t:11| Show InChI InChI=1S/C22H33NO2/c1-4-5-19(25)18-7-6-16-15-13-23-20-12-14(24)8-10-22(20,3)17(15)9-11-21(16,18)2/h15-18H,4-13H2,1-3H3/t15?,16?,17?,18-,21+,22-/m1/s1 | UniProtKB/SwissProt
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| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039304
((1S,9aR,11aS)-6,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)Show SMILES CC1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)NC(C)(C)C)C3CN=C12 |t:28| Show InChI InChI=1S/C24H38N2O2/c1-14-19(27)10-12-24(6)17-9-11-23(5)16(15(17)13-25-20(14)24)7-8-18(23)21(28)26-22(2,3)4/h14-18H,7-13H2,1-6H3,(H,26,28)/t14?,15?,16?,17?,18-,23+,24-/m1/s1 | UniProtKB/SwissProt
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| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039295
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NN(c1ccccc1)c1ccccc1 |t:7| Show InChI InChI=1S/C31H37N3O2/c1-30-18-16-26-24(20-32-28-19-23(35)15-17-31(26,28)2)25(30)13-14-27(30)29(36)33-34(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,24-27H,13-20H2,1-2H3,(H,33,36)/t24?,25?,26?,27-,30+,31-/m1/s1 | UniProtKB/SwissProt
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| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039311
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(naphthalene-1-car...)Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)c1cccc2ccccc12 |t:7| Show InChI InChI=1S/C29H33NO2/c1-28-15-13-24-22(17-30-26-16-19(31)12-14-29(24,26)2)23(28)10-11-25(28)27(32)21-9-5-7-18-6-3-4-8-20(18)21/h3-9,22-25H,10-17H2,1-2H3/t22?,23?,24?,25-,28+,29-/m1/s1 | UniProtKB/SwissProt
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| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
Interstitial collagenase
(Homo sapiens (Human)) | BDBM50103097
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)Show SMILES CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O Show InChI InChI=1S/C19H32N4O4S/c1-7-14(23(27)11-24)13(10-12(2)3)16(25)21-15(19(4,5)6)17(26)22-18-20-8-9-28-18/h8-9,11-15,27H,7,10H2,1-6H3,(H,21,25)(H,20,22,26)/t13-,14+,15-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
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| PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-1 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50103097
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)Show SMILES CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O Show InChI InChI=1S/C19H32N4O4S/c1-7-14(23(27)11-24)13(10-12(2)3)16(25)21-15(19(4,5)6)17(26)22-18-20-8-9-28-18/h8-9,11-15,27H,7,10H2,1-6H3,(H,21,25)(H,20,22,26)/t13-,14+,15-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| CHEMBL
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| PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Interstitial collagenase
(Homo sapiens (Human)) | BDBM50103092
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(C)(C)C Show InChI InChI=1S/C16H31N3O4/c1-10(2)8-12(11(3)19(23)9-20)14(21)18-13(15(22)17-7)16(4,5)6/h9-13,23H,8H2,1-7H3,(H,17,22)(H,18,21)/t11-,12+,13+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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 |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-1 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50103096
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1 Show InChI InChI=1S/C18H30N4O4S/c1-11(2)8-14(13(5)22(26)10-23)16(24)20-15(9-12(3)4)17(25)21-18-19-6-7-27-18/h6-7,10-15,26H,8-9H2,1-5H3,(H,20,24)(H,19,21,25)/t13-,14+,15-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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 |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50103102
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H](C(C)C)C(=O)Nc1nccs1 Show InChI InChI=1S/C17H28N4O4S/c1-10(2)8-13(12(5)21(25)9-22)15(23)19-14(11(3)4)16(24)20-17-18-6-7-26-17/h6-7,9-14,25H,8H2,1-5H3,(H,19,23)(H,18,20,24)/t12-,13+,14-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| 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 |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039302
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC(C1CCCCC1)C1CCCCC1 |t:7| Show InChI InChI=1S/C32H50N2O2/c1-31-18-16-26-24(20-33-28-19-23(35)15-17-32(26,28)2)25(31)13-14-27(31)30(36)34-29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h21-22,24-27,29H,3-20H2,1-2H3,(H,34,36)/t24?,25?,26?,27-,31+,32-/m1/s1 | UniProtKB/SwissProt
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| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039294
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1 |t:7| Show InChI InChI=1S/C32H36F2N2O2/c1-31-16-14-26-24(18-35-28-17-23(37)13-15-32(26,28)2)25(31)11-12-27(31)30(38)36-29(19-3-7-21(33)8-4-19)20-5-9-22(34)10-6-20/h3-10,24-27,29H,11-18H2,1-2H3,(H,36,38)/t24?,25?,26?,27-,31+,32-/m1/s1 | UniProtKB/SwissProt
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| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039259
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |t:7| Show InChI InChI=1S/C32H36Cl2N2O2/c1-31-16-14-26-24(18-35-28-17-23(37)13-15-32(26,28)2)25(31)11-12-27(31)30(38)36-29(19-3-7-21(33)8-4-19)20-5-9-22(34)10-6-20/h3-10,24-27,29H,11-18H2,1-2H3,(H,36,38)/t24?,25?,26?,27-,31+,32-/m1/s1 | UniProtKB/SwissProt
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| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50103093
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1 Show InChI InChI=1S/C18H30N4O4S/c1-6-12(4)15(17(25)21-18-19-7-8-27-18)20-16(24)14(9-11(2)3)13(5)22(26)10-23/h7-8,10-15,26H,6,9H2,1-5H3,(H,20,24)(H,19,21,25)/t12-,13-,14+,15-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| 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 |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50103098
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C Show InChI InChI=1S/C18H30N4O4S/c1-11(2)9-13(12(3)22(26)10-23)15(24)20-14(18(4,5)6)16(25)21-17-19-7-8-27-17/h7-8,10-14,26H,9H2,1-6H3,(H,20,24)(H,19,21,25)/t12-,13+,14+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50103092
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(C)(C)C Show InChI InChI=1S/C16H31N3O4/c1-10(2)8-12(11(3)19(23)9-20)14(21)18-13(15(22)17-7)16(4,5)6/h9-13,23H,8H2,1-7H3,(H,17,22)(H,18,21)/t11-,12+,13+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50103099
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1 Show InChI InChI=1S/C19H32N4O4S/c1-6-13(5)16(18(26)22-19-20-8-9-28-19)21-17(25)14(10-12(3)4)15(7-2)23(27)11-24/h8-9,11-16,27H,6-7,10H2,1-5H3,(H,21,25)(H,20,22,26)/t13-,14+,15-,16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50103102
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H](C(C)C)C(=O)Nc1nccs1 Show InChI InChI=1S/C17H28N4O4S/c1-10(2)8-13(12(5)21(25)9-22)15(23)19-14(11(3)4)16(24)20-17-18-6-7-26-17/h6-7,9-14,25H,8H2,1-5H3,(H,19,23)(H,18,20,24)/t12-,13+,14-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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 |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Interstitial collagenase
(Homo sapiens (Human)) | BDBM50103098
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C Show InChI InChI=1S/C18H30N4O4S/c1-11(2)9-13(12(3)22(26)10-23)15(24)20-14(18(4,5)6)16(25)21-17-19-7-8-27-17/h7-8,10-14,26H,9H2,1-6H3,(H,20,24)(H,19,21,25)/t12-,13+,14+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-1 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50103097
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)Show SMILES CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O Show InChI InChI=1S/C19H32N4O4S/c1-7-14(23(27)11-24)13(10-12(2)3)16(25)21-15(19(4,5)6)17(26)22-18-20-8-9-28-18/h8-9,11-15,27H,7,10H2,1-6H3,(H,21,25)(H,20,22,26)/t13-,14+,15-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50103095
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)Show SMILES CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)N(O)C=O Show InChI InChI=1S/C21H34N4O4/c1-7-16(25(29)13-26)15(12-14(2)3)19(27)24-18(21(4,5)6)20(28)23-17-10-8-9-11-22-17/h8-11,13-16,18,29H,7,12H2,1-6H3,(H,24,27)(H,22,23,28)/t15-,16+,18-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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 |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50103093
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1 Show InChI InChI=1S/C18H30N4O4S/c1-6-12(4)15(17(25)21-18-19-7-8-27-18)20-16(24)14(9-11(2)3)13(5)22(26)10-23/h7-8,10-15,26H,6,9H2,1-5H3,(H,20,24)(H,19,21,25)/t12-,13-,14+,15-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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 |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039298
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1 |t:7| Show InChI InChI=1S/C32H38N2O2/c1-31-18-16-26-24(20-33-28-19-23(35)15-17-32(26,28)2)25(31)13-14-27(31)30(36)34-29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,24-27,29H,13-20H2,1-2H3,(H,34,36)/t24?,25?,26?,27-,31+,32-/m1/s1 | UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50103101
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1ccccn1 Show InChI InChI=1S/C21H34N4O4/c1-6-15(5)19(21(28)23-18-10-8-9-11-22-18)24-20(27)16(12-14(3)4)17(7-2)25(29)13-26/h8-11,13-17,19,29H,6-7,12H2,1-5H3,(H,24,27)(H,22,23,28)/t15?,16-,17+,19+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50103100
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@H](C(N)=O)C(C)(C)C Show InChI InChI=1S/C15H29N3O4/c1-9(2)7-11(10(3)18(22)8-19)14(21)17-12(13(16)20)15(4,5)6/h8-12,22H,7H2,1-6H3,(H2,16,20)(H,17,21)/t10-,11+,12+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50103098
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C Show InChI InChI=1S/C18H30N4O4S/c1-11(2)9-13(12(3)22(26)10-23)15(24)20-14(18(4,5)6)16(25)21-17-19-7-8-27-17/h7-8,10-14,26H,9H2,1-6H3,(H,20,24)(H,19,21,25)/t12-,13+,14+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Interstitial collagenase
(Homo sapiens (Human)) | BDBM50103102
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H](C(C)C)C(=O)Nc1nccs1 Show InChI InChI=1S/C17H28N4O4S/c1-10(2)8-13(12(5)21(25)9-22)15(23)19-14(11(3)4)16(24)20-17-18-6-7-26-17/h6-7,9-14,25H,8H2,1-5H3,(H,19,23)(H,18,20,24)/t12-,13+,14-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 36 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-1 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Stromelysin-1
(Homo sapiens (Human)) | BDBM50103101
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1ccccn1 Show InChI InChI=1S/C21H34N4O4/c1-6-15(5)19(21(28)23-18-10-8-9-11-22-18)24-20(27)16(12-14(3)4)17(7-2)25(29)13-26/h8-11,13-17,19,29H,6-7,12H2,1-5H3,(H,24,27)(H,22,23,28)/t15?,16-,17+,19+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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 |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of matrix metalloprotease-3 (MMP3) |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039275
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)Show SMILES CC(C)(C)N(O)C(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C |t:14| Show InChI InChI=1S/C23H36N2O3/c1-21(2,3)25(28)20(27)18-7-6-16-15-13-24-19-12-14(26)8-10-23(19,5)17(15)9-11-22(16,18)4/h15-18,28H,6-13H2,1-5H3/t15?,16?,17?,18-,22+,23-/m1/s1 | UniProtKB/SwissProt
antibodypedia
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 |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039313
((1S,9aR,11aS)-1-(2,6-Difluoro-benzoyl)-9a,11a-dime...)Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)c1c(F)cccc1F |t:7| Show InChI InChI=1S/C25H29F2NO2/c1-24-11-9-17-15(13-28-21-12-14(29)8-10-25(17,21)2)16(24)6-7-18(24)23(30)22-19(26)4-3-5-20(22)27/h3-5,15-18H,6-13H2,1-2H3/t15?,16?,17?,18-,24+,25-/m1/s1 | UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
3-oxo-5-alpha-steroid 4-dehydrogenase 1
(Homo sapiens (Human)) | BDBM50039323
((1S,9aR,11aS)-6,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)Show SMILES CCN(CC)C(=O)[C@H]1CCC2C3CN=C4C(C)C(=O)CC[C@]4(C)C3CC[C@]12C |t:13| Show InChI InChI=1S/C24H38N2O2/c1-6-26(7-2)22(28)19-9-8-17-16-14-25-21-15(3)20(27)11-13-24(21,5)18(16)10-12-23(17,19)4/h15-19H,6-14H2,1-5H3/t15?,16?,17?,18?,19-,23+,24-/m1/s1 | UniProtKB/SwissProt
antibodypedia
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 |
Glaxo Inc. Research Institute
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase |
J Med Chem 37: 2352-60 (1994)
BindingDB Entry DOI: 10.7270/Q228088W |
More data for this
Ligand-Target Pair | |
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