PDB Entry (4k3h) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4k3h | Resolution: 2.45 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 23978698 | DOI: 10.1016/j.jmb.2013.08.014 | |
Protein |
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Protein Name: Immunoglobulin lambda variable domain L5(L89S) | |
Protein Class: ANTIBODY | |
Uniprot ID/ACC: - | Organism: Homo sapiens |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 291.52 | Depth: 12.7563 |
Hydrophobicity: 0.712871 | Drug Score: 0.382055 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 4-{bis[4-(dimethylamino)phenyl]methyl}phenol | ||
HET ID: 1OM | PubChem: 221110 | |
DrugBank: - | ChEMBL: - | |
Canonical SMILES: Oc1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C | ||
Standard InChI: InChI=1S/C23H26N2O/c1-24(2)20-11-5-17(6-12-20)23(19-9-15-22(26)16-10-19)18-7-13-21(14-8-18)25(3)4/h5-16,23,26H,1-4H3 | ||
Molecular Formula: C23H26N2O | Mol. Weight: 346.46533 | Heavy Atoms: 26 |
Charge: 0 | Is Chiral: False | logP: 4.7044 |
HBD: 1 | HBA: 3 | TPSA: 26.71 |
#Bonds: 28 | #Rotatable Bonds: 5 | Shape Complexity: 0.2173913 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
PDBBind | Kd : 90 nM |
Binding MOAD | Kd : 90 nM |