Found 2 hits Enz. Inhib. hit(s) with Target = 'Toll-like receptor 2' and Ligand = 'BDBM50511993' 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 |
Toll-like receptor 2
(Mus musculus) | BDBM50511993
(CHEMBL4472879)Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)N[C@H]1C[C@@H]1c1ccccc1 |r| Show InChI InChI=1S/C56H56N6O6/c63-51(57-47-25-39(47)33-13-5-1-6-14-33)43-29-61(30-44(43)52(64)58-48-26-40(48)34-15-7-2-8-16-34)55(67)37-21-23-38(24-22-37)56(68)62-31-45(53(65)59-49-27-41(49)35-17-9-3-10-18-35)46(32-62)54(66)60-50-28-42(50)36-19-11-4-12-20-36/h1-24,39-50H,25-32H2,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
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MCE PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | n/a | n/a | 1.30 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00419 BindingDB Entry DOI: 10.7270/Q26T0RQ8 |
More data for this Ligand-Target Pair | |
Toll-like receptor 2
(Homo sapiens (Human)) | BDBM50511993
(CHEMBL4472879)Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)N[C@H]1C[C@@H]1c1ccccc1 |r| Show InChI InChI=1S/C56H56N6O6/c63-51(57-47-25-39(47)33-13-5-1-6-14-33)43-29-61(30-44(43)52(64)58-48-26-40(48)34-15-7-2-8-16-34)55(67)37-21-23-38(24-22-37)56(68)62-31-45(53(65)59-49-27-41(49)35-17-9-3-10-18-35)46(32-62)54(66)60-50-28-42(50)36-19-11-4-12-20-36/h1-24,39-50H,25-32H2,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | n/a | n/a | 0.110 | n/a | n/a | n/a | n/a |
University of Pittsburgh
Curated by ChEMBL
| Assay Description Agonist activity at TLR2 in human cells by cell based assay |
J Med Chem 62: 2938-2949 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01583 BindingDB Entry DOI: 10.7270/Q2SQ93TD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |