PDB Entry (3ijj) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3ijj | Resolution: 1.25 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 20534506 | DOI: 10.1073/pnas.1002716107 | |
Protein |
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Protein Name: Macrophage migration inhibitory factor | |
Protein Class: ISOMERASE | |
Uniprot ID/ACC: P14174 (MIF_HUMAN) | Organism: Homo sapiens |
Gene Symbol: MIF | Gene ID: 4282 |
Pocket Descriptors | |
Volume: 364.096 | Depth: 18.2121 |
Hydrophobicity: 0.784314 | Drug Score: 0.444021 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one | ||
HET ID: AVR | PubChem: 45490005 | |
DrugBank: - | ChEMBL: CHEMBL1231102 | |
Canonical SMILES: C[C@H](C(=O)c1c(nn2c1cccc2)C(C)C)N | ||
Standard InChI: InChI=1S/C13H17N3O/c1-8(2)12-11(13(17)9(3)14)10-6-4-5-7-16(10)15-12/h4-9H,14H2,1-3H3/t9-/m1/s1 | ||
Molecular Formula: C13H17N3O | Mol. Weight: 231.29358 | Heavy Atoms: 17 |
Charge: 0 | Is Chiral: True | logP: 2.6879 |
HBD: 1 | HBA: 4 | TPSA: 60.39 |
#Bonds: 19 | #Rotatable Bonds: 3 | Shape Complexity: 0.3846154 |
Stereocomplexity: 0.07692308 | Ligand Type: Small Molecule |
Binding Affinity |
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