Found 22667 hits with Last Name = 'lin' and Initial = 'f' 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 |
|---|
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM18050
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
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| DrugBank
MMDB
PDB
Article
PubMed
| 0.000340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description
Inhibition of human DHFR by spectrophotometric analysis |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cathepsin K
(Homo sapiens (Human)) | BDBM50098576
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1 Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1 | PDB
MMDB
Reactome pathway
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| CHEMBL
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| PDB
PubMed
| 0.00480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of Human cathepsin K |
J Med Chem 44: 1380-95 (2001)
BindingDB Entry DOI: 10.7270/Q2QR4WDC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cathepsin K
(Homo sapiens (Human)) | BDBM19770
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
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| Article
PubMed
| 0.00990 | -62.2 | n/a | n/a | n/a | n/a | n/a | 5.5 | 22 |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM17292
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 | PDB
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| PDB
US Patent
| 0.0150 | -61.8 | n/a | n/a | n/a | n/a | n/a | 7.5 | 25 |
Pantarhei Bioscience B.V.
US Patent
| Assay Description
The method employed was adapted from the scientific literature and described in detail by Osboum et al. (1993, Biochemistry, 32, 6229-6236). Recombin... |
US Patent US9040509 (2015)
BindingDB Entry DOI: 10.7270/Q2Z036WK |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM158504
(US9034854, EE | US9040509, EE | US9561238, EE)Show SMILES CC12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19?,20+/m1/s1 | PDB
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| US Patent
| 0.0250 | -60.5 | n/a | n/a | n/a | n/a | n/a | 7.5 | 25 |
Pantarhei Bioscience B.V.
US Patent
| Assay Description
The method employed was adapted from the scientific literature and described in detail by Osboum et al. (1993, Biochemistry, 32, 6229-6236). Recombin... |
US Patent US9040509 (2015)
BindingDB Entry DOI: 10.7270/Q2Z036WK |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 4
(Homo sapiens (Human)) | BDBM50399614
(CHEMBL2181170)Show InChI InChI=1S/C21H24FN3O/c1-2-11-25-12-8-15(9-13-25)14-26-21-17-6-4-10-23-19(17)16-5-3-7-18(22)20(16)24-21/h3-7,10,15H,2,8-9,11-14H2,1H3 | PDB
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| CHEMBL
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PC sid
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| Article
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| 0.0398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Caen Basse-Normandie
Curated by ChEMBL
| Assay Description
Displacement of radioligand from human 5HT4R by Cerep protocol based assay |
J Med Chem 55: 9693-707 (2012)
Article DOI: 10.1021/jm300943r
BindingDB Entry DOI: 10.7270/Q2ZC8417 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 4
(Homo sapiens (Human)) | BDBM50399614
(CHEMBL2181170)Show InChI InChI=1S/C21H24FN3O/c1-2-11-25-12-8-15(9-13-25)14-26-21-17-6-4-10-23-19(17)16-5-3-7-18(22)20(16)24-21/h3-7,10,15H,2,8-9,11-14H2,1H3 | PDB
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| CHEMBL
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| 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Caen Basse-Normandie
Curated by ChEMBL
| Assay Description
Displacement of radioligand from human 5HT4R by Cerep protocol based assay |
J Med Chem 55: 9693-707 (2012)
Article DOI: 10.1021/jm300943r
BindingDB Entry DOI: 10.7270/Q2ZC8417 |
More data for this
Ligand-Target Pair | |
Procathepsin L
(Homo sapiens (Human)) | BDBM19770
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1 | PDB
MMDB
Reactome pathway
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| PC cid
PC sid
UniChem
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| Article
PubMed
| 0.0400 | -58.8 | n/a | n/a | n/a | n/a | n/a | 5.5 | 22 |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM19778
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1 | PDB
MMDB
Reactome pathway
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| Article
PubMed
| 0.0410 | -58.7 | n/a | n/a | n/a | n/a | n/a | 5.5 | 22 |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Cathepsin L2
(Homo sapiens (Human)) | BDBM19778
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1 | PDB
MMDB
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| Article
PubMed
| 0.0630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair | |
Procathepsin L
(Homo sapiens (Human)) | BDBM19778
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1 | PDB
MMDB
Reactome pathway
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CHEMBL
MCE
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| Article
PubMed
| 0.0680 | -57.4 | n/a | n/a | n/a | n/a | n/a | 5.5 | 22 |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair | |
Xanthine dehydrogenase/oxidase
(Homo sapiens (Human)) | BDBM50320491
(2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE...)Show InChI InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) | PDB
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| MMDB
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Article
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| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.114086
BindingDB Entry DOI: 10.7270/Q27085HM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cathepsin K
(Homo sapiens (Human)) | BDBM19775
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21-/m0/s1 | PDB
MMDB
Reactome pathway
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| PC cid
PC sid
UniChem
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| Article
PubMed
| 0.140 | -55.7 | n/a | n/a | n/a | n/a | n/a | 5.5 | 22 |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Cathepsin K
(Homo sapiens (Human)) | BDBM19769
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1 | PDB
MMDB
Reactome pathway
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| PDB
Article
PubMed
| 0.160 | -55.3 | n/a | n/a | n/a | n/a | n/a | 5.5 | 22 |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cathepsin K
(Homo sapiens (Human)) | BDBM19769
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1 | PDB
MMDB
Reactome pathway
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| PDB
PubMed
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of Human cathepsin K |
J Med Chem 44: 1380-95 (2001)
BindingDB Entry DOI: 10.7270/Q2QR4WDC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Urotensin-2 receptor
(Homo sapiens (Human)) | BDBM50048691
(CHEMBL3315139)Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r| | Reactome pathway
KEGG
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| CHEMBL
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UniChem
Similars
| Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Naples"Federico II"
Curated by ChEMBL
| Assay Description
Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method |
J Med Chem 57: 5965-74 (2014)
Article DOI: 10.1021/jm500218x
BindingDB Entry DOI: 10.7270/Q2MC91NB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM17292
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 | PDB
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| PDB
US Patent
| 0.210 | -55.2 | n/a | n/a | n/a | n/a | n/a | 7.5 | 25 |
Pantarhei Bioscience B.V.
US Patent
| Assay Description
The method employed was adapted from the scientific literature and described in detail by Osboum et al. (1993, Biochemistry, 32, 6229-6236). Recombin... |
US Patent US9040509 (2015)
BindingDB Entry DOI: 10.7270/Q2Z036WK |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
5-hydroxytryptamine receptor 4
(Homo sapiens (Human)) | BDBM50399621
(CHEMBL2181166)Show SMILES Fc1cccc2c1nc(OCC1CCN(CCCc3ccc(I)cc3)CC1)c1cccnc21 Show InChI InChI=1S/C27H27FIN3O/c28-24-7-1-5-22-25-23(6-2-14-30-25)27(31-26(22)24)33-18-20-12-16-32(17-13-20)15-3-4-19-8-10-21(29)11-9-19/h1-2,5-11,14,20H,3-4,12-13,15-18H2 | PDB
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| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Caen Basse-Normandie
Curated by ChEMBL
| Assay Description
Displacement of radioligand from human 5HT4R by Cerep protocol based assay |
J Med Chem 55: 9693-707 (2012)
Article DOI: 10.1021/jm300943r
BindingDB Entry DOI: 10.7270/Q2ZC8417 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM158504
(US9034854, EE | US9040509, EE | US9561238, EE)Show SMILES CC12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19?,20+/m1/s1 | PDB
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| 0.230 | -55.0 | n/a | n/a | n/a | n/a | n/a | 7.5 | 25 |
Pantarhei Bioscience B.V.
US Patent
| Assay Description
The method employed was adapted from the scientific literature and described in detail by Osboum et al. (1993, Biochemistry, 32, 6229-6236). Recombin... |
US Patent US9040509 (2015)
BindingDB Entry DOI: 10.7270/Q2Z036WK |
More data for this
Ligand-Target Pair | |
Urotensin-2 receptor
(Homo sapiens (Human)) | BDBM50320463
(CHEMBL218994 | D[CFWKYC]V | H-Asp-Cys-Phe-Trp-Lys-...)Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O Show InChI InChI=1S/C50H64N10O12S2/c1-27(2)42(50(71)72)60-49(70)40-26-74-73-25-39(58-43(64)33(52)23-41(62)63)48(69)56-36(20-28-10-4-3-5-11-28)45(66)57-38(22-30-24-53-34-13-7-6-12-32(30)34)47(68)54-35(14-8-9-19-51)44(65)55-37(46(67)59-40)21-29-15-17-31(61)18-16-29/h3-7,10-13,15-18,24,27,33,35-40,42,53,61H,8-9,14,19-23,25-26,51-52H2,1-2H3,(H,54,68)(H,55,65)(H,56,69)(H,57,66)(H,58,64)(H,59,67)(H,60,70)(H,62,63)(H,71,72)/t33-,35-,36-,37-,38-,39-,40-,42-/m0/s1 | Reactome pathway
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| 0.251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Naples"Federico II"
Curated by ChEMBL
| Assay Description
Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method |
J Med Chem 57: 5965-74 (2014)
Article DOI: 10.1021/jm500218x
BindingDB Entry DOI: 10.7270/Q2MC91NB |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 4
(Homo sapiens (Human)) | BDBM50399622
(CHEMBL2181168)Show InChI InChI=1S/C21H24IN3O/c1-2-11-25-12-8-15(9-13-25)14-26-21-17-6-4-10-23-19(17)16-5-3-7-18(22)20(16)24-21/h3-7,10,15H,2,8-9,11-14H2,1H3 | PDB
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| 0.260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Caen Basse-Normandie
Curated by ChEMBL
| Assay Description
Displacement of radioligand from human 5HT4R by Cerep protocol based assay |
J Med Chem 55: 9693-707 (2012)
Article DOI: 10.1021/jm300943r
BindingDB Entry DOI: 10.7270/Q2ZC8417 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM21281
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r| Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1 | PDB
Reactome pathway
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| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to CB2 receptor |
J Med Chem 51: 5019-34 (2008)
Article DOI: 10.1021/jm800463f
BindingDB Entry DOI: 10.7270/Q2W096VS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Pro-neuropeptide Y
(RAT) | BDBM82286
(CAS_59763-91-6 | PP, human | PP,SALMON)Show SMILES [#6]-[#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7+]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7+])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#16]-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6](-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6](-[#6])-[#7])-[#6](-[#6])-[#6])-[#6](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#16]-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](-[#7])=O Show InChI InChI=1S/C185H287N53O54S2/c1-21-91(10)143(175(286)228-125(84-137(190)248)164(275)213-114(63-74-294-20)158(269)221-120(77-89(6)7)167(278)232-144(98(17)239)176(287)217-115(34-25-67-203-185(198)199)178(289)235-69-28-37-131(235)170(281)214-110(33-24-66-202-184(196)197)154(265)218-117(146(191)257)78-100-40-48-104(241)49-41-100)231-168(279)122(80-102-44-52-106(243)53-45-102)224-155(266)109(32-23-65-201-183(194)195)210-153(264)108(31-22-64-200-182(192)193)211-161(272)118(75-87(2)3)222-165(276)126(85-140(253)254)219-149(260)94(13)204-147(258)93(12)206-159(270)121(79-101-42-50-105(242)51-43-101)223-156(267)111(56-59-134(187)245)209-148(259)95(14)205-152(263)113(62-73-293-19)212-163(274)124(83-136(189)247)225-157(268)112(57-60-138(249)250)215-171(282)132-38-30-72-238(132)181(292)145(99(18)240)233-151(262)97(16)207-160(271)123(82-135(188)246)226-166(277)127(86-141(255)256)220-150(261)96(15)208-169(280)129-35-27-71-237(129)180(291)128(81-103-46-54-107(244)55-47-103)229-174(285)142(90(8)9)230-173(284)133-39-29-70-236(133)179(290)116(58-61-139(251)252)216-162(273)119(76-88(4)5)227-172(283)130-36-26-68-234(130)177(288)92(11)186/h40-55,87-99,108-133,142-145,239-244H,21-39,56-86,186H2,1-20H3,(H2,187,245)(H2,188,246)(H2,189,247)(H2,190,248)(H2,191,257)(H,204,258)(H,205,263)(H,206,270)(H,207,271)(H,208,280)(H,209,259)(H,210,264)(H,211,272)(H,212,274)(H,213,275)(H,214,281)(H,215,282)(H,216,273)(H,217,287)(H,218,265)(H,219,260)(H,220,261)(H,221,269)(H,222,276)(H,223,267)(H,224,266)(H,225,268)(H,226,277)(H,227,283)(H,228,286)(H,229,285)(H,230,284)(H,231,279)(H,232,278)(H,233,262)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H4,192,193,200)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/p+2/t91?,92?,93-,94-,95-,96?,97-,98+,99?,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,142-,143-,144-,145-/m0/s1 | PDB
Reactome pathway
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| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen
Curated by PDSP Ki Database
| |
Proc Natl Acad Sci U S A 93: 4661-5 (1996)
Article DOI: 10.1073/pnas.93.10.4661
BindingDB Entry DOI: 10.7270/Q22B8WJN |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 9
(Homo sapiens (Human)) | BDBM50442192
(CHEMBL2441845)Show SMILES Cc1[nH]c2cn(CCC(O)=O)c(=O)c2c(c1CN)-c1ccc(Cl)cc1Cl |(11.05,-4.3,;9.72,-5.08,;8.38,-4.32,;7.05,-5.08,;5.58,-4.61,;4.67,-5.87,;3.13,-5.88,;2.36,-4.55,;3.12,-3.21,;2.34,-1.88,;4.66,-3.2,;5.59,-7.12,;5.12,-8.58,;7.06,-6.63,;8.39,-7.4,;9.72,-6.63,;11.06,-7.4,;12.39,-6.62,;8.38,-8.94,;7.05,-9.7,;7.04,-11.24,;8.37,-12.01,;8.37,-13.55,;9.71,-11.24,;9.71,-9.71,;11.05,-8.93,)| Show InChI InChI=1S/C18H17Cl2N3O3/c1-9-12(7-21)16(11-3-2-10(19)6-13(11)20)17-14(22-9)8-23(18(17)26)5-4-15(24)25/h2-3,6,8,22H,4-5,7,21H2,1H3,(H,24,25) | PDB
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| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of DPP9 (unknown origin) |
J Med Chem 56: 7343-57 (2013)
Article DOI: 10.1021/jm4008906
BindingDB Entry DOI: 10.7270/Q2N01806 |
More data for this
Ligand-Target Pair | |
Urotensin-2 receptor
(Homo sapiens (Human)) | BDBM50048696
(CHEMBL3315142)Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(O)=O |r| | Reactome pathway
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| 0.398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Naples"Federico II"
Curated by ChEMBL
| Assay Description
Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method |
J Med Chem 57: 5965-74 (2014)
Article DOI: 10.1021/jm500218x
BindingDB Entry DOI: 10.7270/Q2MC91NB |
More data for this
Ligand-Target Pair | |
Pro-neuropeptide Y
(RAT) | BDBM82300
(CAS_59763-91-6 | NSC_41735 | PP, rat)Show SMILES CCC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(C)N)C(C)O)C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C195H298N58O57S/c1-17-96(8)151(182(302)243-135(88-145(200)266)177(297)249-155(103(15)257)186(306)241-130(81-95(6)7)175(295)248-154(102(14)256)184(304)234-125(31-22-73-217-195(210)211)188(308)252-76-25-34-140(252)179(299)230-118(30-21-72-216-194(208)209)161(281)235-127(156(201)276)82-104-36-46-110(258)47-37-104)245-176(296)133(85-107-42-52-113(261)53-43-107)238-162(282)117(29-20-71-215-193(206)207)225-160(280)116(28-19-70-214-192(204)205)226-170(290)128(79-93(2)3)236-166(286)121(58-64-144(199)265)232-183(303)153(101(13)255)247-168(288)123(60-66-148(270)271)229-172(292)132(84-106-40-50-112(260)51-41-106)237-165(285)119(56-62-142(197)263)223-157(277)98(10)220-159(279)115(27-18-69-213-191(202)203)224-163(283)120(57-63-143(198)264)227-164(284)122(59-65-147(268)269)228-173(293)134(87-109-90-212-92-219-109)242-185(305)152(100(12)254)246-158(278)99(11)221-169(289)131(83-105-38-48-111(259)49-39-105)239-174(294)136(89-150(274)275)222-146(267)91-218-178(298)138-32-23-75-251(138)190(310)137(86-108-44-54-114(262)55-45-108)244-167(287)124(68-78-311-16)231-180(300)141-35-26-77-253(141)189(309)126(61-67-149(272)273)233-171(291)129(80-94(4)5)240-181(301)139-33-24-74-250(139)187(307)97(9)196/h36-55,90,92-103,115-141,151-155,254-262H,17-35,56-89,91,196H2,1-16H3,(H2,197,263)(H2,198,264)(H2,199,265)(H2,200,266)(H2,201,276)(H,212,219)(H,218,298)(H,220,279)(H,221,289)(H,222,267)(H,223,277)(H,224,283)(H,225,280)(H,226,290)(H,227,284)(H,228,293)(H,229,292)(H,230,299)(H,231,300)(H,232,303)(H,233,291)(H,234,304)(H,235,281)(H,236,286)(H,237,285)(H,238,282)(H,239,294)(H,240,301)(H,241,306)(H,242,305)(H,243,302)(H,244,287)(H,245,296)(H,246,278)(H,247,288)(H,248,295)(H,249,297)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H4,202,203,213)(H4,204,205,214)(H4,206,207,215)(H4,208,209,216)(H4,210,211,217)/p+4/t96?,97?,98-,99-,100?,101?,102+,103?,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,151-,152-,153-,154-,155-/m0/s1 | PDB
Reactome pathway
KEGG
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PC cid
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| Article
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| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen
Curated by PDSP Ki Database
| |
Proc Natl Acad Sci U S A 93: 4661-5 (1996)
Article DOI: 10.1073/pnas.93.10.4661
BindingDB Entry DOI: 10.7270/Q22B8WJN |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-5/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM25877
(CHEMBL286594 | RY-80, 1 | ethyl 12-ethynyl-8-methy...)Show InChI InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3 | PDB
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| 0.490 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Wisconsin-Milwaukee
Curated by ChEMBL
| Assay Description
In vitro inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha3-beta3-gamma2 subunits expressed in L(tk-)cells |
Bioorg Med Chem Lett 14: 1465-9 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.018
BindingDB Entry DOI: 10.7270/Q2W958M2 |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-5 [32-462]/beta-3 [26-473]/gamma-2 [40-467]
(Homo sapiens (Human)) | BDBM25877
(CHEMBL286594 | RY-80, 1 | ethyl 12-ethynyl-8-methy...)Show InChI InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3 | PDB
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| 0.490 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Wisconsin-Milwaukee
| Assay Description
The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o... |
Bioorg Med Chem 16: 8853-62 (2008)
Article DOI: 10.1016/j.bmc.2008.08.072
BindingDB Entry DOI: 10.7270/Q2GX48WR |
More data for this
Ligand-Target Pair | |
Procathepsin L
(Homo sapiens (Human)) | BDBM50098576
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1 Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1 | PDB
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| 0.490 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against Human cathepsin L |
J Med Chem 44: 1380-95 (2001)
BindingDB Entry DOI: 10.7270/Q2QR4WDC |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 9
(Homo sapiens (Human)) | BDBM50442198
(CHEMBL2441839)Show SMILES Cc1[nH]c2cn(C[C@@H]3CCCO3)c(=O)c2c(c1CN)-c1ccc(Cl)cc1Cl |r,wD:7.6,(24.71,-38.82,;23.38,-39.6,;22.05,-38.83,;20.72,-39.6,;19.24,-39.13,;18.34,-40.39,;16.8,-40.39,;16.02,-39.06,;14.47,-39,;14.06,-37.52,;15.35,-36.67,;16.55,-37.63,;19.25,-41.63,;18.79,-43.1,;20.72,-41.15,;22.05,-41.92,;23.39,-41.15,;24.72,-41.91,;26.05,-41.14,;22.05,-43.46,;20.71,-44.22,;20.71,-45.76,;22.04,-46.53,;22.04,-48.07,;23.38,-45.76,;23.38,-44.22,;24.71,-43.45,)| Show InChI InChI=1S/C20H21Cl2N3O2/c1-11-15(8-23)18(14-5-4-12(21)7-16(14)22)19-17(24-11)10-25(20(19)26)9-13-3-2-6-27-13/h4-5,7,10,13,24H,2-3,6,8-9,23H2,1H3/t13-/m0/s1 | PDB
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| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of DPP9 (unknown origin) |
J Med Chem 56: 7343-57 (2013)
Article DOI: 10.1021/jm4008906
BindingDB Entry DOI: 10.7270/Q2N01806 |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50307292
(2-(2-Carbamimidoyl-benzo[b]thiophen-4-yloxy)-2-phe...)Show SMILES NC(=N)c1cc2c(OC(C(=O)Nc3ccc(cc3)C(=O)N3CCCC3)c3ccccc3)cccc2s1 Show InChI InChI=1S/C28H26N4O3S/c29-26(30)24-17-21-22(9-6-10-23(21)36-24)35-25(18-7-2-1-3-8-18)27(33)31-20-13-11-19(12-14-20)28(34)32-15-4-5-16-32/h1-3,6-14,17,25H,4-5,15-16H2,(H3,29,30)(H,31,33) | PDB
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| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trigen Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of factor 10a by amidolytic assay |
J Med Chem 53: 1473-82 (2010)
Article DOI: 10.1021/jm901476x
BindingDB Entry DOI: 10.7270/Q2P84C0N |
More data for this
Ligand-Target Pair | |
4,4'-diapophytoene synthase
(Staphylococcus aureus) | BDBM50292847
(4-[4-(4-Trifluoromethylphenyl)phenyl)]butyldiphosp...)Show SMILES [O-]P([O-])(=O)C(CCCc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)P([O-])([O-])=O Show InChI InChI=1S/C17H19F3O6P2/c18-17(19,20)15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(27(21,22)23)28(24,25)26/h4-11,16H,1-3H2,(H2,21,22,23)(H2,24,25,26)/p-4 | PDB
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| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Illinois at Urbana-Champaign
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay |
J Med Chem 52: 976-88 (2009)
Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87 |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50307291
(4-[2-(2-Carbamimidoyl-benzo[b]thiophen-4-yloxy)-2-...)Show SMILES CN(C)C(=O)c1ccc(NC(=O)C(Oc2cccc3sc(cc23)C(N)=N)c2ccccc2)cc1 Show InChI InChI=1S/C26H24N4O3S/c1-30(2)26(32)17-11-13-18(14-12-17)29-25(31)23(16-7-4-3-5-8-16)33-20-9-6-10-21-19(20)15-22(34-21)24(27)28/h3-15,23H,1-2H3,(H3,27,28)(H,29,31) | PDB
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| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trigen Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of factor 10a by amidolytic assay |
J Med Chem 53: 1473-82 (2010)
Article DOI: 10.1021/jm901476x
BindingDB Entry DOI: 10.7270/Q2P84C0N |
More data for this
Ligand-Target Pair | |
Procathepsin L
(Homo sapiens (Human)) | BDBM19775
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21-/m0/s1 | PDB
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| 0.630 | -52.0 | n/a | n/a | n/a | n/a | n/a | 5.5 | 22 |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair | |
Urotensin-2 receptor
(Homo sapiens (Human)) | BDBM50048695
(CHEMBL3315141)Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(O)=O |r| | Reactome pathway
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| 0.724 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Naples"Federico II"
Curated by ChEMBL
| Assay Description
Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method |
J Med Chem 57: 5965-74 (2014)
Article DOI: 10.1021/jm500218x
BindingDB Entry DOI: 10.7270/Q2MC91NB |
More data for this
Ligand-Target Pair | |
Urotensin-2 receptor
(Homo sapiens (Human)) | BDBM50048701
(CHEMBL3315148)Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N1)C(O)=O |r| | Reactome pathway
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| 0.776 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Naples"Federico II"
Curated by ChEMBL
| Assay Description
Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method |
J Med Chem 57: 5965-74 (2014)
Article DOI: 10.1021/jm500218x
BindingDB Entry DOI: 10.7270/Q2MC91NB |
More data for this
Ligand-Target Pair | |
Urotensin-2 receptor
(Homo sapiens (Human)) | BDBM50413784
(UROTENSIN-II)Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C64H85N13O18S2/c1-33(2)52(64(94)95)75-61(91)48-32-97-96-31-47(73-59(89)46(29-51(82)83)72-62(92)49-17-11-25-77(49)63(93)53(34(3)78)76-54(84)40(66)22-23-50(80)81)60(90)70-43(26-35-12-5-4-6-13-35)56(86)71-45(28-37-30-67-41-15-8-7-14-39(37)41)58(88)68-42(16-9-10-24-65)55(85)69-44(57(87)74-48)27-36-18-20-38(79)21-19-36/h4-8,12-15,18-21,30,33-34,40,42-49,52-53,67,78-79H,9-11,16-17,22-29,31-32,65-66H2,1-3H3,(H,68,88)(H,69,85)(H,70,90)(H,71,86)(H,72,92)(H,73,89)(H,74,87)(H,75,91)(H,76,84)(H,80,81)(H,82,83)(H,94,95)/t34-,40+,42+,43+,44+,45+,46+,47+,48+,49-,52+,53+/m1/s1 | Reactome pathway
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| 0.794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Naples"Federico II"
Curated by ChEMBL
| Assay Description
Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method |
J Med Chem 57: 5965-74 (2014)
Article DOI: 10.1021/jm500218x
BindingDB Entry DOI: 10.7270/Q2MC91NB |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 8
(Homo sapiens (Human)) | BDBM50442191
(CHEMBL2441846)Show SMILES CCN(CC)C(=O)Cn1cc2[nH]c(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2c1=O |(18.85,-1.37,;18.08,-2.7,;16.54,-2.71,;15.77,-1.38,;14.23,-1.39,;15.78,-4.05,;14.24,-4.06,;16.56,-5.38,;18.1,-5.37,;19,-4.11,;20.48,-4.59,;21.8,-3.82,;23.14,-4.58,;24.47,-3.81,;23.14,-6.13,;24.48,-6.9,;25.81,-6.13,;21.81,-6.9,;21.81,-8.44,;20.47,-9.2,;20.47,-10.74,;21.8,-11.52,;21.8,-13.06,;23.14,-10.74,;23.14,-9.21,;24.47,-8.44,;20.48,-6.13,;19.01,-6.62,;18.54,-8.09,)| Show InChI InChI=1S/C21H24Cl2N4O2/c1-4-26(5-2)18(28)11-27-10-17-20(21(27)29)19(15(9-24)12(3)25-17)14-7-6-13(22)8-16(14)23/h6-8,10,25H,4-5,9,11,24H2,1-3H3 | PDB
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| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of DPP8 (unknown origin) |
J Med Chem 56: 7343-57 (2013)
Article DOI: 10.1021/jm4008906
BindingDB Entry DOI: 10.7270/Q2N01806 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 9
(Homo sapiens (Human)) | BDBM50442183
(CHEMBL2441955)Show SMILES Cc1[nH]c2cn(CC(=O)N3CCCCC3)c(=O)c2c(c1CN)-c1ccc(Cl)cc1Cl |(49.34,-35.7,;48.01,-36.47,;46.68,-35.71,;45.35,-36.47,;43.87,-36,;42.97,-37.26,;41.43,-37.27,;40.65,-35.94,;39.11,-35.95,;41.42,-34.6,;42.95,-34.6,;43.71,-33.27,;42.94,-31.94,;41.4,-31.95,;40.63,-33.28,;43.89,-38.51,;43.42,-39.98,;45.36,-38.02,;46.69,-38.79,;48.02,-38.02,;49.35,-38.79,;50.69,-38.01,;46.68,-40.33,;45.35,-41.09,;45.34,-42.63,;46.67,-43.41,;46.67,-44.95,;48.01,-42.63,;48.01,-41.1,;49.34,-40.32,)| Show InChI InChI=1S/C22H24Cl2N4O2/c1-13-16(10-25)20(15-6-5-14(23)9-17(15)24)21-18(26-13)11-28(22(21)30)12-19(29)27-7-3-2-4-8-27/h5-6,9,11,26H,2-4,7-8,10,12,25H2,1H3 | PDB
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| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of DPP9 (unknown origin) |
J Med Chem 56: 7343-57 (2013)
Article DOI: 10.1021/jm4008906
BindingDB Entry DOI: 10.7270/Q2N01806 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 9
(Homo sapiens (Human)) | BDBM50442184
(CHEMBL2441954)Show SMILES Cc1[nH]c2cn(CC(=O)N3CCCC3)c(=O)c2c(c1CN)-c1ccc(Cl)cc1Cl |(31.58,-31.64,;30.25,-32.42,;28.91,-31.65,;27.58,-32.42,;26.11,-31.95,;25.21,-33.21,;23.67,-33.22,;22.89,-31.89,;21.35,-31.89,;23.65,-30.55,;25.19,-30.58,;25.7,-29.12,;24.47,-28.19,;23.21,-29.07,;26.12,-34.46,;25.65,-35.92,;27.59,-33.97,;28.92,-34.74,;30.25,-33.97,;31.59,-34.74,;32.92,-33.96,;28.92,-36.28,;27.58,-37.04,;27.58,-38.58,;28.91,-39.35,;28.91,-40.89,;30.25,-38.58,;30.25,-37.04,;31.58,-36.27,)| Show InChI InChI=1S/C21H22Cl2N4O2/c1-12-15(9-24)19(14-5-4-13(22)8-16(14)23)20-17(25-12)10-27(21(20)29)11-18(28)26-6-2-3-7-26/h4-5,8,10,25H,2-3,6-7,9,11,24H2,1H3 | PDB
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| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of DPP9 (unknown origin) |
J Med Chem 56: 7343-57 (2013)
Article DOI: 10.1021/jm4008906
BindingDB Entry DOI: 10.7270/Q2N01806 |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50507371
(BMS-823778)Show InChI InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3 | PDB
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| PDB
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| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra... |
ACS Med Chem Lett 9: 1170-1174 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dipeptidyl peptidase 9
(Homo sapiens (Human)) | BDBM50442193
(CHEMBL2441844)Show SMILES Cc1[nH]c2cn(CC(O)=O)c(=O)c2c(c1CN)-c1ccc(Cl)cc1Cl |(23.65,-50.78,;22.32,-51.55,;20.98,-50.79,;19.65,-51.56,;18.18,-51.08,;17.27,-52.34,;15.73,-52.35,;14.96,-51.02,;15.72,-49.68,;13.42,-51.03,;18.19,-53.59,;17.72,-55.06,;19.66,-53.1,;20.99,-53.87,;22.32,-53.1,;23.66,-53.87,;24.99,-53.09,;20.98,-55.41,;19.65,-56.17,;19.64,-57.71,;20.97,-58.49,;20.97,-60.03,;22.31,-57.71,;22.31,-56.18,;23.65,-55.41,)| Show InChI InChI=1S/C17H15Cl2N3O3/c1-8-11(5-20)15(10-3-2-9(18)4-12(10)19)16-13(21-8)6-22(17(16)25)7-14(23)24/h2-4,6,21H,5,7,20H2,1H3,(H,23,24) | PDB
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| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of DPP9 (unknown origin) |
J Med Chem 56: 7343-57 (2013)
Article DOI: 10.1021/jm4008906
BindingDB Entry DOI: 10.7270/Q2N01806 |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50294132
(CHEMBL561963 | N-hydroxy-2-(N-isopropoxy-4'-isopro...)Show SMILES CC(C)ON(C(C(C)C)C(=O)NO)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(C)C Show InChI InChI=1S/C23H32N2O5S/c1-15(2)18-7-9-19(10-8-18)20-11-13-21(14-12-20)31(28,29)25(30-17(5)6)22(16(3)4)23(26)24-27/h7-17,22,27H,1-6H3,(H,24,26) | PDB
MMDB
Reactome pathway
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of MMP2 |
J Med Chem 52: 4757-73 (2009)
Article DOI: 10.1021/jm900261f
BindingDB Entry DOI: 10.7270/Q2JW8DXN |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 8
(Homo sapiens (Human)) | BDBM50442193
(CHEMBL2441844)Show SMILES Cc1[nH]c2cn(CC(O)=O)c(=O)c2c(c1CN)-c1ccc(Cl)cc1Cl |(23.65,-50.78,;22.32,-51.55,;20.98,-50.79,;19.65,-51.56,;18.18,-51.08,;17.27,-52.34,;15.73,-52.35,;14.96,-51.02,;15.72,-49.68,;13.42,-51.03,;18.19,-53.59,;17.72,-55.06,;19.66,-53.1,;20.99,-53.87,;22.32,-53.1,;23.66,-53.87,;24.99,-53.09,;20.98,-55.41,;19.65,-56.17,;19.64,-57.71,;20.97,-58.49,;20.97,-60.03,;22.31,-57.71,;22.31,-56.18,;23.65,-55.41,)| Show InChI InChI=1S/C17H15Cl2N3O3/c1-8-11(5-20)15(10-3-2-9(18)4-12(10)19)16-13(21-8)6-22(17(16)25)7-14(23)24/h2-4,6,21H,5,7,20H2,1H3,(H,23,24) | PDB
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Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of DPP8 (unknown origin) |
J Med Chem 56: 7343-57 (2013)
Article DOI: 10.1021/jm4008906
BindingDB Entry DOI: 10.7270/Q2N01806 |
More data for this
Ligand-Target Pair | |
Urotensin-2 receptor
(Homo sapiens (Human)) | BDBM50048700
(CHEMBL3315147)Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(O)=O |r| | Reactome pathway
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Naples"Federico II"
Curated by ChEMBL
| Assay Description
Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method |
J Med Chem 57: 5965-74 (2014)
Article DOI: 10.1021/jm500218x
BindingDB Entry DOI: 10.7270/Q2MC91NB |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 8
(Homo sapiens (Human)) | BDBM50442183
(CHEMBL2441955)Show SMILES Cc1[nH]c2cn(CC(=O)N3CCCCC3)c(=O)c2c(c1CN)-c1ccc(Cl)cc1Cl |(49.34,-35.7,;48.01,-36.47,;46.68,-35.71,;45.35,-36.47,;43.87,-36,;42.97,-37.26,;41.43,-37.27,;40.65,-35.94,;39.11,-35.95,;41.42,-34.6,;42.95,-34.6,;43.71,-33.27,;42.94,-31.94,;41.4,-31.95,;40.63,-33.28,;43.89,-38.51,;43.42,-39.98,;45.36,-38.02,;46.69,-38.79,;48.02,-38.02,;49.35,-38.79,;50.69,-38.01,;46.68,-40.33,;45.35,-41.09,;45.34,-42.63,;46.67,-43.41,;46.67,-44.95,;48.01,-42.63,;48.01,-41.1,;49.34,-40.32,)| Show InChI InChI=1S/C22H24Cl2N4O2/c1-13-16(10-25)20(15-6-5-14(23)9-17(15)24)21-18(26-13)11-28(22(21)30)12-19(29)27-7-3-2-4-8-27/h5-6,9,11,26H,2-4,7-8,10,12,25H2,1H3 | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of DPP8 (unknown origin) |
J Med Chem 56: 7343-57 (2013)
Article DOI: 10.1021/jm4008906
BindingDB Entry DOI: 10.7270/Q2N01806 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50272598
(6-Methoxy-5-(2-morpholin-4-yl-ethyl)-2-(1,3,3-trim...)Show SMILES COc1cccc2c1n(CCN1CCOCC1)c1ccn([C@H]3[C@@]4(C)CC[C@H](C4)C3(C)C)c(=O)c21 |r| Show InChI InChI=1S/C28H37N3O3/c1-27(2)19-8-10-28(3,18-19)26(27)31-11-9-21-23(25(31)32)20-6-5-7-22(33-4)24(20)30(21)13-12-29-14-16-34-17-15-29/h5-7,9,11,19,26H,8,10,12-18H2,1-4H3/t19-,26-,28+/m1/s1 | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to CB2 receptor |
J Med Chem 51: 5019-34 (2008)
Article DOI: 10.1021/jm800463f
BindingDB Entry DOI: 10.7270/Q2W096VS |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Rattus norvegicus (Rat)) | BDBM254320
(US10112937, Example 220 | US10150765, Example 220 ...)Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r| Show InChI InChI=1S/C18H13F5N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(19)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)20)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/s1 | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Pharmaceutica NV
US Patent
| Assay Description
uman or rat P2X7-1321N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according t... |
US Patent US10112937 (2018)
BindingDB Entry DOI: 10.7270/Q25H7J9N |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 8
(Homo sapiens (Human)) | BDBM50442193
(CHEMBL2441844)Show SMILES Cc1[nH]c2cn(CC(O)=O)c(=O)c2c(c1CN)-c1ccc(Cl)cc1Cl |(23.65,-50.78,;22.32,-51.55,;20.98,-50.79,;19.65,-51.56,;18.18,-51.08,;17.27,-52.34,;15.73,-52.35,;14.96,-51.02,;15.72,-49.68,;13.42,-51.03,;18.19,-53.59,;17.72,-55.06,;19.66,-53.1,;20.99,-53.87,;22.32,-53.1,;23.66,-53.87,;24.99,-53.09,;20.98,-55.41,;19.65,-56.17,;19.64,-57.71,;20.97,-58.49,;20.97,-60.03,;22.31,-57.71,;22.31,-56.18,;23.65,-55.41,)| Show InChI InChI=1S/C17H15Cl2N3O3/c1-8-11(5-20)15(10-3-2-9(18)4-12(10)19)16-13(21-8)6-22(17(16)25)7-14(23)24/h2-4,6,21H,5,7,20H2,1H3,(H,23,24) | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of DPP8 (unknown origin) |
J Med Chem 56: 7343-57 (2013)
Article DOI: 10.1021/jm4008906
BindingDB Entry DOI: 10.7270/Q2N01806 |
More data for this
Ligand-Target Pair | |
4,4'-diapophytoene synthase
(Staphylococcus aureus) | BDBM50292846
(4-(4-Biphenyl)butyldiphosphonic Acid Tetrapotassiu...)Show SMILES [O-]P([O-])(=O)C(CCCc1ccc(cc1)-c1ccccc1)P([O-])([O-])=O Show InChI InChI=1S/C16H20O6P2/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H2,20,21,22)/p-4 | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Illinois at Urbana-Champaign
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay |
J Med Chem 52: 976-88 (2009)
Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87 |
More data for this
Ligand-Target Pair | |
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