Found 159 hits with Last Name = 'oprea' and Initial = 'ti' 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 |
Estrogen receptor
(Mus musculus) | BDBM50303803
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br |r,c:11| Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of New Mexico Health Sciences Center
Curated by ChEMBL
| Assay Description Binding affinity to ERalpha receptor in mouse COS7 cells by competitive binding assay |
Nat Chem Biol 5: 421-7 (2009)
Article DOI: 10.1038/nchembio.168 BindingDB Entry DOI: 10.7270/Q2RB74TZ |
More data for this Ligand-Target Pair | |
Estrogen receptor beta
(Mus musculus) | BDBM50303804
((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3...)Show SMILES Brc1cc2OCOc2cc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]12 |r,c:22| Show InChI InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19+/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of New Mexico Health Sciences Center
Curated by ChEMBL
| Assay Description Binding affinity to ERbeta receptor in mouse COS7 cells by competitive binding assay |
Nat Chem Biol 5: 421-7 (2009)
Article DOI: 10.1038/nchembio.168 BindingDB Entry DOI: 10.7270/Q2RB74TZ |
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
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of New Mexico Health Sciences Center
Curated by ChEMBL
| Assay Description Displacement of E2-Alexa633 from GFP-tagged ERalpha expressed in COS7 cells by FACS |
Nat Chem Biol 2: 207-12 (2006)
Article DOI: 10.1038/nchembio775 BindingDB Entry DOI: 10.7270/Q2ZK5GV2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of New Mexico Health Sciences Center
Curated by ChEMBL
| Assay Description Displacement of E2-Alexa633 from GFP-tagged ERbeta expressed in COS7 cells by FACS |
Nat Chem Biol 2: 207-12 (2006)
Article DOI: 10.1038/nchembio775 BindingDB Entry DOI: 10.7270/Q2ZK5GV2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cruzipain
(Trypanosoma cruzi) | BDBM50108847
(CHEMBL162474 | benzyl (S)-4-methyl-1-oxo-1-((S)-3-...)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1 Show InChI InChI=1S/C33H40N2O4S/c1-25(2)21-30(35-33(38)39-23-28-17-10-5-11-18-28)32(37)34-29(22-27-15-8-4-9-16-27)31(36)24-40-20-12-19-26-13-6-3-7-14-26/h3-11,13-18,25,29-30H,12,19-24H2,1-2H3,(H,34,37)(H,35,38)/t29-,30-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108857
(CHEMBL160000 | [1-(1-Benzyl-3-tert-butylsulfanyl-2...)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C Show InChI InChI=1S/C28H38N2O4S/c1-20(2)16-24(30-27(33)34-18-22-14-10-7-11-15-22)26(32)29-23(17-21-12-8-6-9-13-21)25(31)19-35-28(3,4)5/h6-15,20,23-24H,16-19H2,1-5H3,(H,29,32)(H,30,33)/t23-,24-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108856
(CHEMBL103238 | benzyl (S)-1-oxo-1-((S)-3-oxo-1-phe...)Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1)OCc1ccccc1 Show InChI InChI=1S/C36H38N2O4S/c39-34(27-43-23-13-22-28-14-5-1-6-15-28)32(24-29-16-7-2-8-17-29)37-35(40)33(25-30-18-9-3-10-19-30)38-36(41)42-26-31-20-11-4-12-21-31/h1-12,14-21,32-33H,13,22-27H2,(H,37,40)(H,38,41)/t32-,33-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50323701
(2-(Trifluoroacetyl)-1,2,3,4-tetrahydro-6-isoquinol...)Show InChI InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Molekulare Physiologie
Curated by ChEMBL
| Assay Description Displacement of [3H]estradiol from human ERalpha ligand binding domain expressed in Escherichia coli BL21 (DE3) |
Nat Chem Biol 5: 585-92 (2009)
Article DOI: 10.1038/nchembio.188 BindingDB Entry DOI: 10.7270/Q2MP53F2 |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108862
(CHEMBL161651 | [1-(1-Benzyl-3-tert-butylsulfanyl-2...)Show SMILES CC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H36N2O4S/c1-31(2,3)38-22-28(34)26(19-23-13-7-4-8-14-23)32-29(35)27(20-24-15-9-5-10-16-24)33-30(36)37-21-25-17-11-6-12-18-25/h4-18,26-27H,19-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108840
(3-[3-(2-Benzyloxycarbonylamino-3-phenyl-propionyla...)Show SMILES CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C32H36N2O6S/c1-2-39-30(36)18-19-41-23-29(35)27(20-24-12-6-3-7-13-24)33-31(37)28(21-25-14-8-4-9-15-25)34-32(38)40-22-26-16-10-5-11-17-26/h3-17,27-28H,2,18-23H2,1H3,(H,33,37)(H,34,38)/t27-,28-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108852
(CHEMBL100849 | [(S)-1-((S)-1-Benzyl-2-oxo-3-phenet...)Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCc1ccccc1)OCc1ccccc1 Show InChI InChI=1S/C35H36N2O4S/c38-33(26-42-22-21-27-13-5-1-6-14-27)31(23-28-15-7-2-8-16-28)36-34(39)32(24-29-17-9-3-10-18-29)37-35(40)41-25-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2,(H,36,39)(H,37,40)/t31-,32-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108863
(CHEMBL162695 | [1-(1-Benzyl-3-isopropylsulfanyl-2-...)Show SMILES CC(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C30H34N2O4S/c1-22(2)37-21-28(33)26(18-23-12-6-3-7-13-23)31-29(34)27(19-24-14-8-4-9-15-24)32-30(35)36-20-25-16-10-5-11-17-25/h3-17,22,26-27H,18-21H2,1-2H3,(H,31,34)(H,32,35)/t26-,27-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 4.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108866
((1-{1-Benzyl-3-[1-(2,2-dimethyl-propyl)-1,3,3-trim...)Show SMILES CC(C)(C)CC(C)(CC(C)(C)C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C39H52N2O4S/c1-37(2,3)27-39(7,28-38(4,5)6)46-26-34(42)32(23-29-17-11-8-12-18-29)40-35(43)33(24-30-19-13-9-14-20-30)41-36(44)45-25-31-21-15-10-16-22-31/h8-22,32-33H,23-28H2,1-7H3,(H,40,43)(H,41,44)/t32-,33-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
G-protein coupled estrogen receptor 1
(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 | Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| 5.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of New Mexico Health Sciences Center
Curated by ChEMBL
| Assay Description Displacement of E2-Alexa633 from GFP-tagged GPR30 expressed in COS7 cells by FACS |
Nat Chem Biol 2: 207-12 (2006)
Article DOI: 10.1038/nchembio775 BindingDB Entry DOI: 10.7270/Q2ZK5GV2 |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108873
(CHEMBL161424 | [1-(1-Benzyl-3-sec-butylsulfanyl-2-...)Show SMILES CCC(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H36N2O4S/c1-3-23(2)38-22-29(34)27(19-24-13-7-4-8-14-24)32-30(35)28(20-25-15-9-5-10-16-25)33-31(36)37-21-26-17-11-6-12-18-26/h4-18,23,27-28H,3,19-22H2,1-2H3,(H,32,35)(H,33,36)/t23?,27-,28-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 5.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108841
(CHEMBL161508 | [1-(1-Benzyl-3-cyclohexylsulfanyl-2...)Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC1CCCCC1)OCc1ccccc1 Show InChI InChI=1S/C33H38N2O4S/c36-31(24-40-28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)34-32(37)30(22-26-15-7-2-8-16-26)35-33(38)39-23-27-17-9-3-10-18-27/h1-3,5-10,13-18,28-30H,4,11-12,19-24H2,(H,34,37)(H,35,38)/t29-,30-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 7.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50375354
(CHEMBL258808)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)C Show InChI InChI=1S/C27H36N2O4S/c1-19(2)15-24(29-27(32)33-17-22-13-9-6-10-14-22)26(31)28-23(25(30)18-34-20(3)4)16-21-11-7-5-8-12-21/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,28,31)(H,29,32)/t23-,24-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 7.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108864
(3-[3-(2-Benzyloxycarbonylamino-4-methyl-pentanoyla...)Show SMILES CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C29H38N2O6S/c1-4-36-27(33)15-16-38-20-26(32)24(18-22-11-7-5-8-12-22)30-28(34)25(17-21(2)3)31-29(35)37-19-23-13-9-6-10-14-23/h5-14,21,24-25H,4,15-20H2,1-3H3,(H,30,34)(H,31,35)/t24-,25-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108861
(CHEMBL348117 | benzyl (S)-1-oxo-1-((S)-3-oxo-1-phe...)Show SMILES CC(C)(C)CC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C35H44N2O4S/c1-34(2,3)25-35(4,5)42-24-31(38)29(21-26-15-9-6-10-16-26)36-32(39)30(22-27-17-11-7-12-18-27)37-33(40)41-23-28-19-13-8-14-20-28/h6-20,29-30H,21-25H2,1-5H3,(H,36,39)(H,37,40)/t29-,30-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 10.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
G-protein coupled estrogen receptor 1
(Homo sapiens (Human)) | BDBM50303803
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br |r,c:11| Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1 | Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of New Mexico Health Sciences Center
Curated by ChEMBL
| Assay Description Displacement of E2-Alexa633 from GFP-tagged GPR30 expressed in COS7 cells by FACS |
Nat Chem Biol 2: 207-12 (2006)
Article DOI: 10.1038/nchembio775 BindingDB Entry DOI: 10.7270/Q2ZK5GV2 |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108868
(CHEMBL351721 | [1-(1-Benzyl-3-methylcarbamoylmethy...)Show SMILES CNC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C30H33N3O5S/c1-31-28(35)21-39-20-27(34)25(17-22-11-5-2-6-12-22)32-29(36)26(18-23-13-7-3-8-14-23)33-30(37)38-19-24-15-9-4-10-16-24/h2-16,25-26H,17-21H2,1H3,(H,31,35)(H,32,36)(H,33,37)/t25-,26-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108838
(CHEMBL346190 | benzyl (S)-1-((S)-4-(4-tert-butylbe...)Show SMILES CC(C)(C)c1ccc(CSCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 Show InChI InChI=1S/C38H42N2O4S/c1-38(2,3)32-21-19-31(20-22-32)26-45-27-35(41)33(23-28-13-7-4-8-14-28)39-36(42)34(24-29-15-9-5-10-16-29)40-37(43)44-25-30-17-11-6-12-18-30/h4-22,33-34H,23-27H2,1-3H3,(H,39,42)(H,40,43)/t33-,34-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108875
(CHEMBL157806 | benzyl (S)-1-((S)-4-(isopentylthio)...)Show SMILES CC(C)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C32H38N2O4S/c1-24(2)18-19-39-23-30(35)28(20-25-12-6-3-7-13-25)33-31(36)29(21-26-14-8-4-9-15-26)34-32(37)38-22-27-16-10-5-11-17-27/h3-17,24,28-29H,18-23H2,1-2H3,(H,33,36)(H,34,37)/t28-,29-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 30.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108848
(CHEMBL348300 | [3-(2-Benzyloxycarbonylamino-3-phen...)Show SMILES CCOC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H34N2O6S/c1-2-38-29(35)22-40-21-28(34)26(18-23-12-6-3-7-13-23)32-30(36)27(19-24-14-8-4-9-15-24)33-31(37)39-20-25-16-10-5-11-17-25/h3-17,26-27H,2,18-22H2,1H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 31.2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108865
(CHEMBL263133 | benzyl (S)-1-((S)-4-(4-methoxybenzy...)Show SMILES COc1ccc(CSCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 Show InChI InChI=1S/C35H36N2O5S/c1-41-30-19-17-29(18-20-30)24-43-25-33(38)31(21-26-11-5-2-6-12-26)36-34(39)32(22-27-13-7-3-8-14-27)37-35(40)42-23-28-15-9-4-10-16-28/h2-20,31-32H,21-25H2,1H3,(H,36,39)(H,37,40)/t31-,32-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 32.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108870
(CHEMBL159089 | [1-(1-Benzyl-3-cyclopentylsulfanyl-...)Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC1CCCC1)OCc1ccccc1 Show InChI InChI=1S/C32H36N2O4S/c35-30(23-39-27-18-10-11-19-27)28(20-24-12-4-1-5-13-24)33-31(36)29(21-25-14-6-2-7-15-25)34-32(37)38-22-26-16-8-3-9-17-26/h1-9,12-17,27-29H,10-11,18-23H2,(H,33,36)(H,34,37)/t28-,29-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 34.3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108876
(CHEMBL352896 | benzyl (S)-1-((S)-4-(2-acetamidoeth...)Show SMILES CC(=O)NCCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H35N3O5S/c1-23(35)32-17-18-40-22-29(36)27(19-24-11-5-2-6-12-24)33-30(37)28(20-25-13-7-3-8-14-25)34-31(38)39-21-26-15-9-4-10-16-26/h2-16,27-28H,17-22H2,1H3,(H,32,35)(H,33,37)(H,34,38)/t27-,28-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 34.3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108844
(2-[3-(2-Benzyloxycarbonylamino-3-phenyl-propionyla...)Show SMILES CCOC(=O)C(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C32H36N2O6S/c1-3-39-31(37)23(2)41-22-29(35)27(19-24-13-7-4-8-14-24)33-30(36)28(20-25-15-9-5-10-16-25)34-32(38)40-21-26-17-11-6-12-18-26/h4-18,23,27-28H,3,19-22H2,1-2H3,(H,33,36)(H,34,38)/t23?,27-,28-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108853
(CHEMBL321988 | [(S)-1-((S)-1-Benzyl-3-benzylsulfan...)Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccccc1)OCc1ccccc1 Show InChI InChI=1S/C34H34N2O4S/c37-32(25-41-24-29-19-11-4-12-20-29)30(21-26-13-5-1-6-14-26)35-33(38)31(22-27-15-7-2-8-16-27)36-34(39)40-23-28-17-9-3-10-18-28/h1-20,30-31H,21-25H2,(H,35,38)(H,36,39)/t30-,31-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 44 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108871
(CHEMBL162250 | Morpholine-4-carboxylic acid [1-(1-...)Show SMILES CC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 Show InChI InChI=1S/C28H37N3O4S/c1-28(2,3)36-20-25(32)23(18-21-10-6-4-7-11-21)29-26(33)24(19-22-12-8-5-9-13-22)30-27(34)31-14-16-35-17-15-31/h4-13,23-24H,14-20H2,1-3H3,(H,29,33)(H,30,34)/t23-,24-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 54.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108872
(3-(3-{2-[(Morpholine-4-carbonyl)-amino]-3-phenyl-p...)Show SMILES CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 Show InChI InChI=1S/C29H37N3O6S/c1-2-38-27(34)13-18-39-21-26(33)24(19-22-9-5-3-6-10-22)30-28(35)25(20-23-11-7-4-8-12-23)31-29(36)32-14-16-37-17-15-32/h3-12,24-25H,2,13-21H2,1H3,(H,30,35)(H,31,36)/t24-,25-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 59.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108842
(CHEMBL161116 | Morpholine-4-carboxylic acid [1-(1-...)Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C Show InChI InChI=1S/C25H39N3O4S/c1-18(2)15-21(27-24(31)28-11-13-32-14-12-28)23(30)26-20(16-19-9-7-6-8-10-19)22(29)17-33-25(3,4)5/h6-10,18,20-21H,11-17H2,1-5H3,(H,26,30)(H,27,31)/t20-,21-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 59.7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108869
(3-(3-{4-Methyl-2-[(morpholine-4-carbonyl)-amino]-p...)Show SMILES CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1 Show InChI InChI=1S/C26H39N3O6S/c1-4-35-24(31)10-15-36-18-23(30)21(17-20-8-6-5-7-9-20)27-25(32)22(16-19(2)3)28-26(33)29-11-13-34-14-12-29/h5-9,19,21-22H,4,10-18H2,1-3H3,(H,27,32)(H,28,33)/t21-,22-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 69.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108859
(CHEMBL350888 | benzyl (S)-1-((S)-4-(4-chlorobenzyl...)Show SMILES Clc1ccc(CSCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 Show InChI InChI=1S/C34H33ClN2O4S/c35-29-18-16-28(17-19-29)23-42-24-32(38)30(20-25-10-4-1-5-11-25)36-33(39)31(21-26-12-6-2-7-13-26)37-34(40)41-22-27-14-8-3-9-15-27/h1-19,30-31H,20-24H2,(H,36,39)(H,37,40)/t30-,31-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 82.7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108851
(CHEMBL159247 | Morpholine-4-carboxylic acid {1-[1-...)Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1 Show InChI InChI=1S/C30H41N3O4S/c1-23(2)20-27(32-30(36)33-15-17-37-18-16-33)29(35)31-26(21-25-12-7-4-8-13-25)28(34)22-38-19-9-14-24-10-5-3-6-11-24/h3-8,10-13,23,26-27H,9,14-22H2,1-2H3,(H,31,35)(H,32,36)/t26-,27-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 131 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108843
(CHEMBL350102 | Morpholine-4-carboxylic acid {1-[1-...)Show SMILES O=C(CSCCCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 Show InChI InChI=1S/C33H39N3O4S/c37-31(25-41-22-10-17-26-11-4-1-5-12-26)29(23-27-13-6-2-7-14-27)34-32(38)30(24-28-15-8-3-9-16-28)35-33(39)36-18-20-40-21-19-36/h1-9,11-16,29-30H,10,17-25H2,(H,34,38)(H,35,39)/t29-,30-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 216 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048 BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50324674
(1-((3aS,4S,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)Show SMILES CC(=O)c1ccc2N[C@@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br |r,c:11| Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of New Mexico Health Sciences Center
Curated by ChEMBL
| Assay Description Displacement of E2-Alexa633 from GFP-tagged ERalpha expressed in COS7 cells by FACS |
Nat Chem Biol 2: 207-12 (2006)
Article DOI: 10.1038/nchembio775 BindingDB Entry DOI: 10.7270/Q2ZK5GV2 |
More data for this Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50303803
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br |r,c:11| Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of New Mexico Health Sciences Center
Curated by ChEMBL
| Assay Description Displacement of E2-Alexa633 from GFP-tagged ERalpha expressed in COS7 cells by FACS |
Nat Chem Biol 2: 207-12 (2006)
Article DOI: 10.1038/nchembio775 BindingDB Entry DOI: 10.7270/Q2ZK5GV2 |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM519
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University
Curated by ChEMBL
| Assay Description Inhibitory potency against HIV-1 protease |
J Med Chem 36: 4152-60 (1994)
BindingDB Entry DOI: 10.7270/Q2PK0HCT |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50005688
(CHEMBL3085518 | N*1*-[1-Benzyl-3-(2-tert-butylcarb...)Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)COc1cccc2ccccc12 Show InChI InChI=1S/C35H43N5O7/c1-35(2,3)39-33(45)27-16-10-18-40(27)34(46)31(43)25(19-22-11-5-4-6-12-22)38-32(44)26(20-29(36)41)37-30(42)21-47-28-17-9-14-23-13-7-8-15-24(23)28/h4-9,11-15,17,25-27,31,43H,10,16,18-21H2,1-3H3,(H2,36,41)(H,37,42)(H,38,44)(H,39,45)/t25-,26-,27-,31-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 0.579 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University
Curated by ChEMBL
| Assay Description Inhibitory potency against HIV-1 protease |
J Med Chem 36: 4152-60 (1994)
BindingDB Entry DOI: 10.7270/Q2PK0HCT |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50005701
(CHEMBL337283 | N*1*-[1-Benzyl-3-(2-tert-butylcarba...)Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 Show InChI InChI=1S/C33H40N6O6/c1-33(2,3)38-31(44)26-14-9-17-39(26)32(45)28(41)24(18-20-10-5-4-6-11-20)36-30(43)25(19-27(34)40)37-29(42)23-16-15-21-12-7-8-13-22(21)35-23/h4-8,10-13,15-16,24-26,28,41H,9,14,17-19H2,1-3H3,(H2,34,40)(H,36,43)(H,37,42)(H,38,44)/t24-,25-,26-,28-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University
Curated by ChEMBL
| Assay Description Inhibitory potency against HIV-1 protease |
J Med Chem 36: 4152-60 (1994)
BindingDB Entry DOI: 10.7270/Q2PK0HCT |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50005694
(CHEMBL334985 | N*1*-[1-Benzyl-3-(2-tert-butylcarba...)Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)COc1ccc2ccccc2c1 Show InChI InChI=1S/C35H43N5O7/c1-35(2,3)39-33(45)28-14-9-17-40(28)34(46)31(43)26(18-22-10-5-4-6-11-22)38-32(44)27(20-29(36)41)37-30(42)21-47-25-16-15-23-12-7-8-13-24(23)19-25/h4-8,10-13,15-16,19,26-28,31,43H,9,14,17-18,20-21H2,1-3H3,(H2,36,41)(H,37,42)(H,38,44)(H,39,45)/t26-,27-,28-,31-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University
Curated by ChEMBL
| Assay Description Inhibitory potency against HIV-1 protease |
J Med Chem 36: 4152-60 (1994)
BindingDB Entry DOI: 10.7270/Q2PK0HCT |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50366324
(CHEMBL1790545 | U-75875)Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1 Show InChI InChI=1S/C45H61N7O7/c1-5-29(4)40(45(58)48-25-32-18-11-12-21-47-32)52-44(57)39(28(2)3)42(55)41(54)35(22-30-14-7-6-8-15-30)51-43(56)36(23-33-24-46-27-49-33)50-38(53)26-59-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-21,24,27-30,35-36,39-42,54-55H,5-8,14-15,22-23,25-26H2,1-4H3,(H,46,49)(H,48,58)(H,50,53)(H,51,56)(H,52,57)/t29-,35+,36+,39-,40+,41-,42-/m1/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University
Curated by ChEMBL
| Assay Description Inhibitory potency against HIV-1 protease |
J Med Chem 36: 4152-60 (1994)
BindingDB Entry DOI: 10.7270/Q2PK0HCT |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50005695
(1-(2-Hydroxy-3-{3-methyl-2-[2-(naphthalen-1-yloxy)...)Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C36H46N4O6/c1-23(2)31(38-30(41)22-46-29-19-11-16-25-15-9-10-17-26(25)29)34(44)37-27(21-24-13-7-6-8-14-24)32(42)35(45)40-20-12-18-28(40)33(43)39-36(3,4)5/h6-11,13-17,19,23,27-28,31-32,42H,12,18,20-22H2,1-5H3,(H,37,44)(H,38,41)(H,39,43)/t27-,28+,31-,32?/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University
Curated by ChEMBL
| Assay Description Inhibitory potency against HIV-1 protease |
J Med Chem 36: 4152-60 (1994)
BindingDB Entry DOI: 10.7270/Q2PK0HCT |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50407059
(CHEMBL132777)Show SMILES CC(C)(C)NC(=O)C1CCCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 Show InChI InChI=1S/C34H44N6O5/c1-34(2,3)39-33(45)28-15-9-10-18-40(28)21-29(41)26(19-22-11-5-4-6-12-22)37-32(44)27(20-30(35)42)38-31(43)25-17-16-23-13-7-8-14-24(23)36-25/h4-8,11-14,16-17,26-29,41H,9-10,15,18-21H2,1-3H3,(H2,35,42)(H,37,44)(H,38,43)(H,39,45)/t26-,27?,28?,29-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University
Curated by ChEMBL
| Assay Description Inhibitory potency against HIV-1 protease |
J Med Chem 36: 4152-60 (1994)
BindingDB Entry DOI: 10.7270/Q2PK0HCT |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50407038
(CHEMBL1790969)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC Show InChI InChI=1S/C45H55N7O8/c1-4-28(2)40(44(58)50-36(45(59)60-3)25-30-16-9-6-10-17-30)51-43(57)37-20-13-23-52(37)27-38(53)34(24-29-14-7-5-8-15-29)48-42(56)35(26-39(46)54)49-41(55)33-22-21-31-18-11-12-19-32(31)47-33/h5-12,14-19,21-22,28,34-38,40,53H,4,13,20,23-27H2,1-3H3,(H2,46,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t28-,34-,35-,36-,37-,38?,40-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University
Curated by ChEMBL
| Assay Description Inhibitory potency against HIV-1 protease |
J Med Chem 36: 4152-60 (1994)
BindingDB Entry DOI: 10.7270/Q2PK0HCT |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50407017
(CHEMBL337053)Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C36H51N5O6/c1-36(2,3)40-34(45)30-19-26-16-10-11-17-27(26)21-41(30)22-31(42)28(18-24-12-6-4-7-13-24)38-33(44)29(20-32(37)43)39-35(46)47-23-25-14-8-5-9-15-25/h4-9,12-15,26-31,42H,10-11,16-23H2,1-3H3,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)/t26-,27+,28-,29-,30-,31-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University
Curated by ChEMBL
| Assay Description Inhibitory potency against HIV-1 protease |
J Med Chem 36: 4152-60 (1994)
BindingDB Entry DOI: 10.7270/Q2PK0HCT |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM490
((2S)-N-[(2S,3R)-4-[benzyl(tert-butylcarbamoyl)amin...)Show SMILES CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)Cc1ccccc1 |r| Show InChI InChI=1S/C36H42N6O5/c1-36(2,3)41-35(47)42(22-25-14-8-5-9-15-25)23-31(43)29(20-24-12-6-4-7-13-24)39-34(46)30(21-32(37)44)40-33(45)28-19-18-26-16-10-11-17-27(26)38-28/h4-19,29-31,43H,20-23H2,1-3H3,(H2,37,44)(H,39,46)(H,40,45)(H,41,47)/t29-,30-,31+/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine
Curated by ChEMBL
| Assay Description Inhibitory activity against HIV-1 Protease |
J Med Chem 37: 2206-15 (1994)
BindingDB Entry DOI: 10.7270/Q29C6ZNK |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM486
((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(3-methylb...)Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C34H46N6O5/c1-22(2)17-18-40(33(45)39-34(3,4)5)21-29(41)27(19-23-11-7-6-8-12-23)37-32(44)28(20-30(35)42)38-31(43)26-16-15-24-13-9-10-14-25(24)36-26/h6-16,22,27-29,41H,17-21H2,1-5H3,(H2,35,42)(H,37,44)(H,38,43)(H,39,45)/t27-,28-,29+/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine
Curated by ChEMBL
| Assay Description Inhibitory activity against HIV-1 Protease |
J Med Chem 37: 2206-15 (1994)
BindingDB Entry DOI: 10.7270/Q29C6ZNK |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50407051
(CHEMBL132432)Show SMILES CC(C)CCNC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)(C)C Show InChI InChI=1S/C34H46N6O5/c1-22(2)17-18-36-33(45)40(34(3,4)5)21-29(41)27(19-23-11-7-6-8-12-23)38-32(44)28(20-30(35)42)39-31(43)26-16-15-24-13-9-10-14-25(24)37-26/h6-16,22,27-29,41H,17-21H2,1-5H3,(H2,35,42)(H,36,45)(H,38,44)(H,39,43)/t27-,28-,29+/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University
Curated by ChEMBL
| Assay Description Inhibitory potency against HIV-1 protease |
J Med Chem 36: 4152-60 (1994)
BindingDB Entry DOI: 10.7270/Q2PK0HCT |
More data for this Ligand-Target Pair | |